Metabolic pathways are enzyme-mediated biochemical reactions that lead to biosynthesis (anabolism) or breakdown (catabolism) of natural product small molecules within a cell or tissue. In each pathway, enzymes catalyze the conversion of substrates into structurally similar products. Metabolic processes typically transform small molecules, but also include macromolecular processes such as DNA repair and replication, and protein synthesis and degradation. Metabolism maintains the living state of the cells and the organism.

Proteases are used throughout an organism for various metabolic processes. Proteases control a great variety of physiological processes that are critical for life, including the immune response, cell cycle, cell death, wound healing, food digestion, and protein and organelle recycling. On the basis of the type of the key amino acid in the active site of the protease and the mechanism of peptide bond cleavage, proteases can be classified into six groups: cysteine, serine, threonine, glutamic acid, aspartate proteases, as well as matrix metalloproteases. Proteases can not only activate proteins such as cytokines, or inactivate them such as numerous repair proteins during apoptosis, but also expose cryptic sites, such as occurs with β-secretase during amyloid precursor protein processing, shed various transmembrane proteins such as occurs with metalloproteases and cysteine proteases, or convert receptor agonists into antagonists and vice versa such as chemokine conversions carried out by metalloproteases, dipeptidyl peptidase IV and some cathepsins. In addition to the catalytic domains, a great number of proteases contain numerous additional domains or modules that substantially increase the complexity of their functions.

Imbalances in metabolic activities have been found to be critical in a number of pathologies, such as cardiovascular diseases, inflammation, cancer, and neurodegenerative diseases.

References:
[1] Turk B, et al. EMBO J. 2012 Apr 4;31(7):1630-43.
[2] Eatemadi A, et al. Biomed Pharmacother. 2017 Feb;86:221-231.


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4,6(1H,5H)-Pyrimidinedione,5-(2-furanylmethylene)dihydro-2-thioxo-

CD00509 is a Tdp1 inhibitor, with an IC50 value of 0.71 μM. CD00509 can sensitize breast cancer cells to Camptothecin (HY-16560). CD00509 has anti-tumor activity[1].

  • CAS Number: 27430-18-8
  • MF: C9H6N2O3S
  • MW: 222.22
  • Catalog: Phosphodiesterase (PDE)
  • Density: 1.54g/cm3
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

AGN 195183

AGN 195183 is a potent and selective agonist of RARα(Kd=3 nM) with improved binding selectivity relative to AGN 193836; no activity on RARβ/γ.IC50 value: 3 nM (Kd); 200 nM (EC80, RAR Trans.)Target: RARα agonistCompound 4(AGN-195183) inhibited the growth of breast cancer cell lines, and was inactive in an in vivo model of topical irritation.Compound 4 and ATRA inhibit growth of the human breast cancer cell lines, T-47D and SK-BR-3, compound 4 does not cause the topical irritation induced by the RARa-selective retinoid, Am-580. Compound 4 (AGN 195183) is currently in Phase I/IIA clinical trials in cancer patients.

  • CAS Number: 367273-07-2
  • MF: C22H22ClF2NO4
  • MW: 437.864
  • Catalog: RAR/RXR
  • Density: 1.4±0.1 g/cm3
  • Boiling Point: 500.9±50.0 °C at 760 mmHg
  • Melting Point: N/A
  • Flash Point: 256.7±30.1 °C

(Rac)-5-Keto Fluvastatin

(Rac)-5-Keto Fluvastatin (3-Hydroxy-5-Keto Fluvastatin) is an impurity of Fluvastatin (XU 62320). Fluvastatin is a HMG-CoA reductase inhibitor with an IC50 of 8 nM[1].

  • CAS Number: 1160169-39-0
  • MF: C24H24FNO4
  • MW: 409.45000
  • Catalog: HMG-CoA Reductase (HMGCR)
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

LE 135

LE135 is a potent RAR antagonist that binds selectively to RARα (Ki of 1.4 μM) and RARβ (Ki of 220 nM), and has a higher affinity to RARβ. LE135 is highly selective over RARγ, RXRα, RXRβ and RXRγ. LE135 is also a potent TRPV1 and TRPA1 receptors activator with EC50s of 2.5 μM and 20 μM, respectively[1][2].

  • CAS Number: 155877-83-1
  • MF: C29H30N2O2
  • MW: 438.561
  • Catalog: TRP Channel
  • Density: 1.2±0.1 g/cm3
  • Boiling Point: 601.3±55.0 °C at 760 mmHg
  • Melting Point: N/A
  • Flash Point: 317.5±31.5 °C

S32826

S32826 is a potent autotaxin inhibitor, with an IC50 of 8.8 nM. S32826 shows similar inhibitory effects at various autotaxin isoforms (α, β and γ). S32826 inhibits LPA release from adipocytes[1].

  • CAS Number: 1096770-84-1
  • MF: C21H36NO4P
  • MW: 397.49
  • Catalog: Phosphodiesterase (PDE)
  • Density: 1.1±0.1 g/cm3
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXIMIDAMIDE

Debrisoquin (Isocaramidine) is a TMPRSS2 inhibitors that inhibits SARS-CoV-2 entry into human lung cell line by a TMPRSS2-depedent manner, with an IC50 of 22μM. Debrisoquin can be used for antiviral research[1].

  • CAS Number: 1131-64-2
  • MF: C10H13N3
  • MW: 175.23
  • Catalog: SARS-CoV
  • Density: 1.24g/cm3
  • Boiling Point: 309.8ºC at 760mmHg
  • Melting Point: N/A
  • Flash Point: 141.1ºC

Sacubitrilat

Sacubitrilat is an active neprilysin (NEP) inhibitor.

  • CAS Number: 149709-44-4
  • MF: C22H25NO5
  • MW: 383.43800
  • Catalog: Neprilysin
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Escin IA

Escin IA is a triterpene saponin isolated from horse chestnut, which inhibits HIV-1 protease with IC50 values of 35 μM. Escin IA has anti-TNBC metastasis activity, and its action mechanisms involved inhibition of epithelial-mesenchymal transition process by down-regulating LOXL2 expression[1][2].

  • CAS Number: 123748-68-5
  • MF: C55H86O24
  • MW: 1131.257
  • Catalog: HIV Protease
  • Density: 1.46
  • Boiling Point: 1140.6±65.0 °C at 760 mmHg
  • Melting Point: N/A
  • Flash Point: 311.8±27.8 °C

Deltazinone 1

Deltazinone 1 (Deltazinone1) is a novel highly selective PDEδ inhibitor that inhibits PDEδ/Ras interaction with Kd of 8±4 nM; displays excellent selectivity against a broad panel of pharmacologically relevant proteins; inhibits the PDEδ-Ras interaction in in-cell measurement with Kd of 58±17 nM, exhibits less unspecific cytotoxicity than Deltarasin in a set of human pancreatic cancer cell lines, including KRas mutation and oncogenic KRas-dependence, decreases Ras-mediated signalling in pancreatic cancer cells.

  • CAS Number: 894554-89-3
  • MF: C27H31N5O2
  • MW: 457.578
  • Catalog: Phosphodiesterase (PDE)
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

(-)-Hydroxycitric acid

(-)-Hydroxycitric acid (Garcinia acid) is the principal acid of fruit rinds of Garcinia cambogia. (-)-Hydroxycitric acid is a potent and competitive inhibitor of ATP citrate lyase. (-)-Hydroxycitric acid suppresses the fatty acid synthesis, lipogenesis, food intake, and induced weight loss[1][2].

  • CAS Number: 27750-10-3
  • MF: C6H8O8
  • MW: 530.43200
  • Catalog: ATP Citrate Lyase
  • Density: 1.947g/cm3
  • Boiling Point: 393.3ºC at 760mmHg
  • Melting Point: N/A
  • Flash Point: 205.8ºC

Sildenafil-d3-1

Sildenafil-d3-1 (UK-92480-d3-1) is deuterium labeled Sildenafil-d3. Sildenafil (UK-92480) is a potent phosphodiesterase type 5 (PDE5) inhibitor with an IC50 of 5.22 nM.

  • CAS Number: 1126745-87-6
  • MF: C22H27D3N6O4S
  • MW: 477.59
  • Catalog: Phosphodiesterase (PDE)
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

COX-2/5-LOX-IN-3

COX-2/5-LOX-IN-3 (compound 5b) is a potent and dual COX-2/5-LOX inhibitor with IC50 values of 45.73, 5.45 and 4.33 μM for COX-1, COX-2, and 5-LOX, respectively. COX-2/5-LOX-IN-3 has the potential for the research of inflammation diseases[1].

  • CAS Number: 2481484-51-7
  • MF: C17H16ClN3O2S
  • MW: 361.85
  • Catalog: COX
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

CD437

CD437 is a selective Retinoic Acid Receptor γ (RARγ) agonist.

  • CAS Number: 125316-60-1
  • MF: C27H26O3
  • MW: 398.493
  • Catalog: RAR/RXR
  • Density: 1.3±0.1 g/cm3
  • Boiling Point: 595.0±50.0 °C at 760 mmHg
  • Melting Point: 271.6-276ºC
  • Flash Point: 327.7±26.6 °C

VU0359595

VU0359595 (CID-53361951; ML-270) is a potent and selective pharmacological phospholipase D1 (PLD1) inhibitor with an IC50 of 3.7 nM. VU0359595 is >1700-fold selective for PLD1 over PLD2 (IC50 of 6.4 μM). VU0359595 can be used for the research of cancer, diabetes, neurodegenerative and inflammatory diseases[1][2][3][4].

  • CAS Number: 1246303-14-9
  • MF: C25H29BrN4O2
  • MW: 497.427
  • Catalog: Phospholipase
  • Density: 1.4±0.1 g/cm3
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Tauro-β-muricholic acid sodium

Tauro-β-muricholic Acid sodium (T-βMCA sodium), a endogenous metabolite, is a competitive and reversible farnesoid X receptor (FXR) antagonist, with an IC50 of 40 μM[1][2][3].

  • CAS Number: 145022-92-0
  • MF: C26H44NNaO7S
  • MW: 537.68
  • Catalog: FXR
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

SDZ285428

SDZ285428 is a CYP51 inhibitor. SDZ285428 inhibits Trypanosoma cruzi (TC) CYP51 with I/E2 <1 (5 min) and I/E2=9 (1 h). SDZ285428 inhibits Trypanosoma brucei (TB) CYP51 with I/E2 <1 (5 min) and I/E2=35 (1 h)[1].

  • CAS Number: 174262-13-6
  • MF: C24H20ClN3O
  • MW: 401.888
  • Catalog: Fungal
  • Density: 1.2±0.1 g/cm3
  • Boiling Point: 651.2±55.0 °C at 760 mmHg
  • Melting Point: N/A
  • Flash Point: 347.7±31.5 °C

Piclamilast

Piclamilast (RP 73401) is a phosphodiesterase 4 (PDE4) inhibitor, with IC50 values of 16 nM and 2 nM in pig aorta and eosinophil soluble, respectively[1][2][3][4].

  • CAS Number: 144035-83-6
  • MF: C18H18Cl2N2O3
  • MW: 381.253
  • Catalog: Phosphodiesterase (PDE)
  • Density: 1.4±0.1 g/cm3
  • Boiling Point: 447.8±45.0 °C at 760 mmHg
  • Melting Point: N/A
  • Flash Point: 224.6±28.7 °C

UAMC 00039 dihydrochloride

UAMC00039 dihydrochloride is a potent, reversible and competitive dipeptidyl peptidase II inhibitor with an IC50 of 0.48 nM.

  • CAS Number: 697797-51-6
  • MF: C16H26Cl3N3O
  • MW: 382.756
  • Catalog: Dipeptidyl Peptidase
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 trifluoroacetate salt

Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 (FS-6) is a fluorescent peptide that is a quenched MMP peptide substrate. Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 can be used for real-time quantification of MMP enzymatic activity. Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 is an elongated peptide of MMP substrate (FS-1) and is active against collagenases (MMP-1, MMP-8, MMP-13 ) and MT1-MMP with higher specificity constants than FS-1[1]. (Ex/Em=325 nm/400 nm)

  • CAS Number: 720710-69-0
  • MF: C55H80N16O16
  • MW: 1221.32
  • Catalog: MMP
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

hCAXII-IN-2

hCAXII-IN-2 (compound 5i) is a potent human carbonic anhydrase XII (hCA XII) and hCA IX inhibitor with Ki values of 84.2 nM and 268.5 nM, respectively. hCAXII-IN-2 shows less active against hCA I and hCA II[1].

  • CAS Number: 2497504-86-4
  • MF: C21H18ClN3O4
  • MW: 411.84
  • Catalog: Carbonic Anhydrase
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

SR1078

SR1078 is an agonist of retinoic acid receptor-related orphan receptor α/γ (RORα/RORγ).

  • CAS Number: 1246525-60-9
  • MF: C17H10F9NO2
  • MW: 431.252
  • Catalog: ROR
  • Density: 1.5±0.1 g/cm3
  • Boiling Point: 362.9±42.0 °C at 760 mmHg
  • Melting Point: 169℃
  • Flash Point: 173.3±27.9 °C

voxilaprevir

Voxilaprevir (GS-9857) is a fluorinated macrocyclic hepatitis C virus (HCV) nonstructural protein (NS) 3/4A protease inhibitor with potent in vitro antiviral activity against genotypes 1-6 HCV and broad coverage of NS3/4A protease polymorphisms. GS-9857 improves coverage against commonly encountered NS3 resistance-associated variants (RAVs)[1][2].

  • CAS Number: 1535212-07-7
  • MF: C40H52F4N6O9S
  • MW: 868.93400
  • Catalog: HCV Protease
  • Density: 1.4±0.1 g/cm3
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Quinethazone

Quinethazone is an orally active diuretic agent and is also a weak inhibitor of carbonic anhydrase. Quinethazone can be used for hypertension research[1][2].

  • CAS Number: 73-49-4
  • MF: C10H12ClN3O3S
  • MW: 289.739
  • Catalog: Histamine Receptor
  • Density: 1.4±0.1 g/cm3
  • Boiling Point: N/A
  • Melting Point: 250 - 252ºC
  • Flash Point: N/A

Z-Val-Gly-Arg-pNA

Z-Val-Gly-Arg-pNA is a chromogenic substrate for urokinase. Z-Val-Gly-Arg-pNA can be used for determination of urokinase activity[1].

  • CAS Number: 78333-16-1
  • MF: C27H36N8O7
  • MW: 584.624
  • Catalog: Ser/Thr Protease
  • Density: 1.4±0.1 g/cm3
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

MMP-9-IN-6

MMP-9-IN-6 (Compound 3g) is a MMP-9 inhibitor with IC50 value of 50 μM, which has good anti-ulcer effect[1].

  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Shepherdin 79-87

Shepherdin (79-87) is amino acids 79 to 87 fragment of Shepherdin. Shepherdin is a peptidomimetic antagonist of the complex between Hsp90 and Survivin. Anticancer activity[1].

  • CAS Number: 861224-28-4
  • MF: C41H64N12O12S
  • MW: 949.09
  • Catalog: Survivin
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Isoliquiritigenin

Isoliquiritigenin is an anti-tumor flavonoid from the root of Glycyrrhiza glabra, which inhibits aldose reductase with an IC50 of 320 nM.

  • CAS Number: 961-29-5
  • MF: C15H12O4
  • MW: 256.253
  • Catalog: Autophagy
  • Density: 1.4±0.1 g/cm3
  • Boiling Point: 504.0±42.0 °C at 760 mmHg
  • Melting Point: 206-210°C
  • Flash Point: 272.7±24.4 °C

MK-8262

MK-8262 is an orally active and potent cholesteryl ester transfer protein (CETP) inhibitor with an IC50 of 53 nM and a log D of 5.3. MK-8262, a bistrifluoromethyl analogue, has the potential for coronary heart disease (CHD) correlated high-density lipoprotein (HDL) and low-density lipoprotein (LDL) research[1].

  • CAS Number: 1432054-03-9
  • MF: C35H25F9N2O5
  • MW: 724.57
  • Catalog: CETP
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Revexepride

Revexepride is a highly selective 5-HT4 receptor agonist, and a potential inducer of CYP3A4 enzyme, used for the treatment of gastroesophageal reflux disease.

  • CAS Number: 219984-49-3
  • MF: C21H32ClN3O4
  • MW: 425.94900
  • Catalog: 5-HT Receptor
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Fosinopril sodium

Fosinopril Sodium is the ester prodrug of an angiotensin-converting enzyme (ACE) inhibitor, used for the treatment of hypertension and some types of chronic heart failure.Target: ACEFosinopril is a phosphinic acid-containing ester prodrug that belongs to the angiotensin-converting enzyme (ACE) inhibitor class of medications. It is rapidly hydrolyzed to fosinoprilat, its principle active metabolite. Fosinoprilat inhibits ACE, the enzyme responsible for the conversion of angiotensin I (ATI) to angiotensin II (ATII). ATII regulates blood pressure and is a key component of the renin-angiotensin-aldosterone system (RAAS). Fosinopril may be used to treat mild to moderate hypertension, as an adjunct in the treatment of congestive heart failure, and to slow the rate of progression of renal disease in hypertensive individuals with diabetes mellitus and microalbuminuria or overt nephropathy [1-3].

  • CAS Number: 88889-14-9
  • MF: C30H45NNaO7P
  • MW: 563.662
  • Catalog: Angiotensin-converting Enzyme (ACE)
  • Density: 1.2±0.1 g/cm3
  • Boiling Point: 705.7±70.0 °C at 760 mmHg
  • Melting Point: 196-198ºC
  • Flash Point: 380.6±35.7 °C