External ID: CHEMBL703726

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1982
Volume: 25
Issue: 3
First Page: 276
Last Page: 315
DOI: 10.1021/jm00345a015

Target ChEMBL ID: CHEMBL386
ChEMBL Target Name: L1210
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

External ID: CHEMBL2448810

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL364
ChEMBL Target Name: Plasmodium falciparum
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Data Source: Medicines for Malaria Venture (MMV) Malaria Box

External ID: CHEMBL1789906

Protocol: N/A

Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Journal: Science
Year: 2011
Volume: 334
Issue: 6061
First Page: 1372
Last Page: 1377
DOI: 10.1126/science.1211936

Target ChEMBL ID: CHEMBL612889
ChEMBL Target Name: Plasmodium yoelii
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

External ID: CHEMBL1789905

Protocol: N/A

Comment: Journal: Science
Year: 2011
Volume: 334
Issue: 6061
First Page: 1372
Last Page: 1377
DOI: 10.1126/science.1211936

Target ChEMBL ID: CHEMBL612889
ChEMBL Target Name: Plasmodium yoelii
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

External ID: CHEMBL3137357

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL612855
ChEMBL Target Name: Cryptosporidium parvum
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Data Source: Medicines for Malaria Venture (MMV) Malaria Box

External ID: CHEMBL3137382

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL2093136
ChEMBL Target Name: Onchocerca lienalis
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Data Source: Medicines for Malaria Venture (MMV) Malaria Box

External ID: CHEMBL3137383

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL2093136
ChEMBL Target Name: Onchocerca lienalis
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Data Source: Medicines for Malaria Venture (MMV) Malaria Box

External ID: CHEMBL3137384

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL2093136
ChEMBL Target Name: Onchocerca lienalis
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Data Source: Medicines for Malaria Venture (MMV) Malaria Box

External ID: CHEMBL3137385

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL2093136
ChEMBL Target Name: Onchocerca lienalis
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Data Source: Medicines for Malaria Venture (MMV) Malaria Box

External ID: CHEMBL5627636

Protocol: N/A

Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Journal: Eur J Med Chem
Year: 2023
Volume: 259
First Page: 115684
Last Page: 115684
DOI: 10.1016/j.ejmech.2023.115684

Target ChEMBL ID: CHEMBL6136
ChEMBL Target Name: Lysine-specific histone demethylase 1A
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

External ID: APP-Toga-CHIKV-nsp2-p

Protocol: PROTOCOL TABLE (as described by Inglese J, Shamu CE and Guy RK. 2007)
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE; DESCRIPTION.
1; Control / Compound; 20 nL; Echo 655 acoustic dispenser, Greiner 1536-well solid bottom black plate.
2; Enzyme; 4 uL; BioRAPTR FRD liquid dispenser (Beckman Coulter).
3; Incubation; 15 min; room temperature.
4; Reagent; 4 uL; 2.5 uM Peptide 2 substrate.
5; Incubation; 1 hr; room temperature.
6; Detection; Fluorescence; WiewLux microplate reader (PerkinElmer), 525 nm excitation, 598/25 nm emission.

NOTES (numbers refer to sequence numbers above).
1. Briefly, 20 nL DMSO, positive control ZnAc (20nM final concentration), and test compounds were transferred into a 1,536-well solid bottom black plate (789176-F, Greiner One) via Echo 655 acoustic dispenser (Beckman Coulter). For primary screens, compounds were tested at 7 concentrations, 1:3 dilution points ranging from 25 uM to 34 nM. Follow-up confirmatory screens were carried out at 11 concentrations, 1:3 dilution points from 25 uM to 0.42 nM.
2. Four uL nsP2pro enzyme mix (150 nM final concentration) in 10 mM Tris-HCl pH 8.0 with 0.01% Tween 20 assay buffer was dispensed into the plate using a BioRAPTR FRD liquid dispenser (Beckman Coulter).
3. The plate was incubated at room temperature (protected from light) for 15 min
4. Four microliter of peptide 2 substrate (2.5 uM final concentration) in assay buffer was added to the plate.
5. After 1 hour, plates were immediately read on a ViewLux high-throughput CCD imager (Exposure = 10 sec, Gain = High, Speed = Slow, Binning = 2X). The above assay was also incorporated in the NCATS HTS facility41, which allowed for robotic liquid and compound dispensing, microplate handling, and fluorescence reading..

REFERENCE:
Inglese J, Shamu CE and Guy RK, Reporting data from high throughput screening of small molecule libraries, Nature Chemical Biology, 2007, 3(8): 438-441. doi.org/10.1038/nchembio0807-438.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods [1].

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Reference:
1. Inglese J, Auld DS, Jadhav A, et al. Quantitative high-throughput screening: a titration-based approach that efficiently identifies biological activities in large chemical libraries. Proc Natl Acad Sci U S A. 2006;103(31):11473-11478.

External ID: fen1-ases-set-p1_selected

Protocol: Three uL of reagents (buffer in column 3 and 4 as negative control and 10 nM FEN1 in columns 1, 2, and 5-48) were dispensed into 1,536-well black solid-bottomed plate. Compounds (23 nL) were transferred via Kalypsys pin tool equipped with 1536-pin array (10 nL slotted pins, V&P Scientific, San Diego, CA). The plates were then incubated for 15 min at room temperature, and 1 uL substrate (50 nM final concentration) were added to start the reaction read twice at 0 min read and 15 min on ViewLux reader equipped with 525 nm excitation and 598 nm emission filters. Throughout the screen, reagent bottle and all liquid lines were chilled and made light-tight to minimize reagent degradation.

FEN1 Substrate. All oligodeoxynucleotides were purchased from Biosearch Technologies, Inc., (Novato, CA). Double-stranded DNA substrate containing double flap strands for fluorogenic assay was prepared from three oligodeoxynucleotides: quencher (5'-TCA CCC TCG TAC GAC TCA TCC AAA AAA GC - BHQ2), flap (5'-Tamra-GC AAA AAA TTT ATT CAT CAA CTG ACA TCT CCT AC) and template (5'-GT AGG AGA TGT CAG TTG ATG AAT TGA GTC GTA CGA GGG TGA-3') strand by annealing. The 5' end of the downstream flap strand was labeled with 6-carboxytetramethyl rhodamine (6-TAMRA) as the fluorophore donor, whereas the 3' end of the quencher flap strand was labeled with a Black Hole Quencher-2 (BHQ-2) as the matching quencher.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

External ID: WRN-helicase-DNA-binding-f1

Protocol: Compounds were added to a 4 uL mixture of 50 nM DNA and 100 nM ThO via pintool transfer. The fluorescence signal (excitation 480 nm, emission 530 nm) was measured after 15 min incubation at room temperature using the ViewLux CCD imager. Compounds / series that exhibit a strong DNA binding profile are excluded from further consideration.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

External ID: pol-iota-ases-set-p1-selec

Protocol: Three microliters of reagents (buffer in column 3 and 4 as negative control while 10 nM Pol iota in columns 1, 2, and 5-48) were dispensed into a 1536-well black solid-bottom plate. Compounds (23 nL) were transferred via Kalypsys pin tool equipped with 1536-pin array. The plates were then incubated for 15 min at room temperature, and 1 uL of substrate was added to start the reaction for a final concentration of 50 nM. The substrate was made by the annealing of unlabeled oligodeoxynucleotide primer (59-TCACCCTCGTACGACTC-39) and TAMRA-labeled reporter strand (59-TTTTTTTTTTGC-6-TAMRA-39) to oligodeoxynucleotide template labeled with BHQ-2 (59-BHQ-2-GCAAAAAAAAAAGAGTCGTACGAGGGTGA-39) described in detail at the Yamanaka et.al. (PLOS, 2012) reference paper.
The assay plates were initially read after 0 min and again after 10 min of kinetic reaction using the PerkinElmer Viewlux reader equipped with 525 nm excitation and 598 nm emission filters.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

External ID: 27_Human

Protocol: The International Union of Basic and Clinical Pharmacology/British Pharmacological Society (IUPHAR/BPS) Guide to PHARMACOLOGY Database (GtoPdb) uses expert subcommittees to collate peer-reviewed information from the published literature regarding individual protein targets, and describes the pharmacology, genetics, function and anatomy of each target. Its pages provide a richly curated overview of the pharmacology of receptors, ion channels, enzymes and other target types, which can be found by following the external link to the GtoPdb website.

Comment: The data collected focuses on ligands at human receptors. Data are provided at rat or mouse orthologues where there are significant species differences, or where data are not yet available at the human target.

Information on individual experimental protocols can be found in the primary references listed for each ligand.

Affinity data are expressed as pKi [-log(Ki)], pKd [-log(Kd)], pIC50 [-log(IC50)], pEC50 [-log(EC50)], pKB [-log(KB)], pA2 or as a micromolar concentration range. In most cases the original concentration can be found in the primary reference.

External ID: WRN-helicase-f1-selec

Protocol: Three microliter of reagents (buffer in columns 3 and 4 as negative controls; WRN at 20 nM final concentration in columns 1 and 2 as positive controls; columns 5-48 as test reactions) were dispensed into a 1536-well Greiner black plate via a solenoid-valve based nanoliter dispenser. Compounds (23 nL each in columns 5-48) and control (23 nL each in column 2 as dose-response) were transferred to the assay plate via a Kalypsys pintool equipped with a 1536-pin array. Plates were incubated for 15 min at room temperature, followed by a 1 uL addition of substrate (100 nM forked duplex oligonucleotide and 2 mM ATP final concentrations) to start reaction. The plates were transferred into a ViewLux CCD imager where the reaction was measured in a kinetic mode using the standard red fluorescence optics (excitation filter 525 nm, emission filter 598 nm). Maximum inhibition response was normalized to the positive control signal while no inhibition response was normalized to the buffer only wells.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

External ID: WRN-helicase-BLM-f1

Protocol: Three uL of reaction buffer (25 mM Tris-HCl pH 8.0, 50 mM NaCl, 2 mM MgCl2, 1 mM DTT, 0.01% Tween-20, and 1 nM BLM) was dispensed into a 1536-well Greiner black assay plate via solenoid-valve based nanoliter dispensers. Compounds (23 nl each in columns 5-48) and control (23 nl each in column 2 as dose-response) were transferred to the assay plate via a Kalypsys pin-tool equipped with a 1536-pin array. The plates were incubated for 15 min at room temperature, followed by the addition of 1 ul substrates (100 nM DNA and 2 mM ATP, final concentrations) to start the reaction. The plates were transferred into a ViewLux CCD imager where the reaction was measured in a discontinuous kinetic mode (two reads spaced 15 minutes apart, with intermediate room temperature incubation of the covered assay plate) using the standard red-fluorescence optics (excitation filter 525 nm, emission filter 598 nm). Enzyme-free and vehicle (DMSO) controls were included for signal normalization.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

External ID: pol-kappa-ases-set-p1_selec

Protocol: Three microliters of reagents (buffer in column 3 and 4 as negative control and 10 nM Pol-kappa in columns 1, 2, and 5-48) were dispensed into a 1536-well black solid-bottom plate. Compounds (23 nL) were transferred via Kalypsys pin tool equipped with 1536-pin array. The plates were then incubated for 15 min at room temperature, and 1 uL of substrate was added to start the reaction for a final concentration of 50 nM. The substrate was made by the annealing of unlabeled oligodeoxynucleotide primer (59-TCACCCTCGTACGACTC-39) and TAMRA-labeled reporter strand (59-TTTTTTTTTTGC-6-TAMRA-39) to oligodeoxynucleotide template labeled with BHQ-2 (59-BHQ-2-GCAAAAAAAAAAGAGTCGTACGAGGGTGA-39) described in detail at the Yamanaka et.al. (PLOS, 2012) reference paper. The assay plates were initially read after 0 min and again after 10 min of kinetic reaction using the PerkinElmer Viewlux reader equipped with 525 nm excitation and 598 nm emission filters.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

External ID: VSVM-OFFLINE

Protocol: Two uL of HEK293 cell suspension are dispensed at 1000 cells/well into solid white 1536-well plates (Grenier) using a Multidrop Combi (Thermo Scientific). After addition of 23 nL compound by a pin tool (Kalypsys), the plate is incubated 1 h at 37 degrees C and then 3 uL of virus 1:100 dilution VSV-MARV is added. After 28 hr, 4 uL of assay reagent is added and the plates are read using a ViewLux (Perkin Elmer). Assays are performed in sub-saturating amounts of virus (MOI <0.5), therefore luciferase signals reflect the amount (titer) of virus able to infect the cells in presence of the compound.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

External ID: VSVL-OFFLINE

Protocol: For screening, 1000 cells in 2 ul/well were dispensed into white solid 1536-well plates (Greiner) using a solenoid-based dispenser. Following transfer of 23nl compound or DMSO vehicle by a pin tool, 3 ul/well of VSV-LV was added. The plates were centrifuged 1 min at 1000 RPM and then incubated 16 hr at 37 C and 5% CO2. After addition of 4 ul/well SteadyLite (PerkinElmer) detection reagent, the plates were incubated 10 min at ambient temperature and luminescence was measured on a ViewLux (Perkin Elmer) plate reader.

Keywords: NIH Roadmap, MLPCN, MLI, MLSMR, qHTS, NCGC, Lassa virus, luciferase, cell assay, infection

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

External ID: CHEMBL1692251

Protocol: N/A

Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Journal: Eur. J. Med. Chem.
Year: 2011
Volume: 46
Issue: 3
First Page: 877
Last Page: 884
DOI: 10.1016/j.ejmech.2010.12.026

Target ChEMBL ID: CHEMBL1916
ChEMBL Target Name: Alpha-2c adrenergic receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

External ID: CHEMBL1040691

Protocol: N/A

Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Journal: Proc Natl Acad Sci U S A
Year: 2008
Volume: 105
Issue: 26
First Page: 9059
Last Page: 9064
DOI: 10.1073/pnas.0802982105

Target ChEMBL ID: CHEMBL364
ChEMBL Target Name: Plasmodium falciparum
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Data Source: Novartis Malaria Screening

External ID: CHEMBL1040694

Protocol: N/A

Comment: Journal: Proc Natl Acad Sci U S A
Year: 2008
Volume: 105
Issue: 26
First Page: 9059
Last Page: 9064
DOI: 10.1073/pnas.0802982105

Data Source: Novartis Malaria Screening