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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Simvastatin acid

Simvastatin acid (Tenivastatin) is an orally active HMG-CoA reductase (HMGCR) inhibitor. Simvastatin acid can reduce cholesterol synthesis and lower blood cholesterol levels[1]. Simvastatin acid shows anti-proliferation activities against cancer cells and induces apoptosis[2].

  • CAS Number: 121009-77-6
  • MF: C25H40O6
  • MW: 436.58200
  • Catalog: Apoptosis
  • Density: 1.13g/cm3
  • Boiling Point: 607ºC at 760mmHg
  • Melting Point: N/A
  • Flash Point: 198.2ºC

DG051

DG051 is a potent leukotriene A4 hydrolase inhibitor of leukotriene B4 biosynthesis in the enzyme assay with an IC50=47 nM.

  • CAS Number: 929915-58-2
  • MF: C21H25Cl2NO4
  • MW: 426.33400
  • Catalog: Aminopeptidase
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

SCD inhibitor 1

SCD inhibitor 1 is a stearoyl-coa desaturase (SCD) extracted from patent WO/2009060053 A1, compound example 16.

  • CAS Number: 1150701-66-8
  • MF: C18H16Cl2N4O2
  • MW: 391.251
  • Catalog: Stearoyl-CoA Desaturase (SCD)
  • Density: 1.4±0.1 g/cm3
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

1,3,5-Trihydroxy-4-prenylxanthone

1,3,5-Trihydroxy-4-prenylxanthone is a Na+/H+ exchange system (Na+/H+ Exchanger (NHE)) inhibitor with a minimum inhibitory concentration of 10 μg/mL[1]. 1,3,5-Trihydroxy-4-prenylxanthone is a phosphodiesterase type 5 (PDE5) (Phosphodiesterase (PDE)) inhibitor with an IC50 value of 3.0 μM[3]. 1,3,5-Trihydroxy-4-prenylxanthone inhibits Lipopolysaccharide (LPS) (Lipopolysaccharides (HY-D1056))-induced NO production in RAW264.7 macrophages, and has anti-inflammatory activities[2].

  • CAS Number: 53377-61-0
  • MF: C18H16O5
  • MW: 312.317
  • Catalog: NO Synthase
  • Density: 1.4±0.1 g/cm3
  • Boiling Point: 550.7±49.0 °C at 760 mmHg
  • Melting Point: N/A
  • Flash Point: 204.3±23.3 °C

Zaragozic acid B

Zaragozic acid B, a fungal metabolite, is a potent inhibitor of both farnesyl-protein transferase (FPTase) and squalene synthases. Zaragozic acid B is a potential anticancer drug[1].

  • CAS Number: 146389-61-9
  • MF: C39H54O13
  • MW: 730.83800
  • Catalog: Farnesyl Transferase
  • Density: 1.3g/cm3
  • Boiling Point: 871.6ºC at 760mmHg
  • Melting Point: N/A
  • Flash Point: 260.4ºC

Palmitic acid-13C16 sodium

Palmitic acid-13C16 sodium is the 13C-labeled Palmitic acid sodium. Palmitic acid sodium is a long-chain saturated fatty acid commonly found in both animals and plants. Palmitic acid sodium can induce the expression of glucose-regulated protein 78 (GRP78) and CCAAT/enhancer binding protein homologous protein (CHOP) in in mouse granulosa cells[1][2].

  • CAS Number: 2483736-17-8
  • MF: 13C16H31NaO2
  • MW: 294.29
  • Catalog: HSP
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

ER21355

ER21355 is an inhibitor of phosphodiesterase 5 (PDE5), used for treatment of prostatic diseases.

  • CAS Number: 150452-18-9
  • MF: C22H21ClN4O4
  • MW: 440.88000
  • Catalog: Phosphodiesterase (PDE)
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Deoxyshikonin

Deoxyshikonin is isolated from Lithospermum erythrorhizon Sieb with antitumor activity. Deoxyshikonin increases the expression of VEGF-C and VEGF-A mRNA in HMVEC-dLy, promotes HIF-1α and HIF-1β subunit interaction and binds to specific DNA sequences targeted by HIF, indicates a prolymphangiogenesis as well as a proangiogenesis effect in vitro[1]. Deoxyshikonin shows significant synergic antimicrobial activity with tetracycline against S. pneumonia (MIC=17 μg/mL), also shows significantly inhibitory activities against MRSA[2].

  • CAS Number: 43043-74-9
  • MF: C16H16O4
  • MW: 272.296
  • Catalog: Bacterial
  • Density: 1.3±0.1 g/cm3
  • Boiling Point: 503.7±50.0 °C at 760 mmHg
  • Melting Point: 91ºC
  • Flash Point: 272.5±26.6 °C

β-​Apo-​8'-​carotenal

β-Apo-8'-carotenal (Apocarotenal), a provitamin A carotenoid, is an inducer of CYPlA1 and CYPlA2 in rat. β-Apo-8'-carotenal is present in many fruits and vegetables[1].

  • CAS Number: 1107-26-2
  • MF: C30H40O
  • MW: 416.638
  • Catalog: Cytochrome P450
  • Density: 0.9±0.1 g/cm3
  • Boiling Point: 575.7±19.0 °C at 760 mmHg
  • Melting Point: 138-141ºC
  • Flash Point: 273.8±13.8 °C

Irsenontrine maleate

Irsenontrine (E2027) maleate is an orally active and selective phosphodiesterase 9 (PDE9) inhibitor. Irsenontrine maleate can be used for the research of neurological diseases[1][2].

  • CAS Number: 1630083-70-3
  • MF: C26H26N4O7
  • MW: 506.51
  • Catalog: Phosphodiesterase (PDE)
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Thienopyridone

Thienopyridone is a potent and selective phosphatase of regenerating liver (PRL) phosphatase inhibitor with IC50s of 173 nM, 277 nM and 128 nM for PRL-1, PRL-2, and PRL-3, respectively. Thienopyridone shows minimal effects on other phosphatases. Thienopyridone induces p130Cas cleavage and apoptosis and has anticancer effects[1].

  • CAS Number: 1018454-97-1
  • MF: C13H10N2OS
  • MW: 242.30
  • Catalog: Apoptosis
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

hCAXII-IN-3

hCAXII-IN-3 (Compound 6o) is a selective human carbonic anhydrase XII (hCAXII) inhibitor with a Ki of 10.0 nM[1].

  • CAS Number: 2417232-24-5
  • MF: C26H20BrN5O3S
  • MW: 562.44
  • Catalog: Carbonic Anhydrase
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

(3S,5R)-Fluvastatin D6 sodium

(3S,5R)-Fluvastatin D6 sodium is the deuterium labeled (3S,5R)-Fluvastatin sodium. Fluvastatin is a first fully synthetic, competitive HMG-CoA reductase inhibitor with an IC50 of 8 nM. Fluvastatin protects vascular smooth muscle cells against oxidative stress through the Nrf2-dependent antioxidant pathway[1]

  • CAS Number: 2249799-35-5
  • MF: C24H19D6FNNaO4
  • MW: 439.48
  • Catalog: HMG-CoA Reductase (HMGCR)
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Astragaloside IV

Astragaloside IV, an active component isolated from Astragalus membranaceus, suppresses the activation of ERK1/2 and JNK, and downregulates matrix metalloproteases (MMP)-2, (MMP)-9 in MDA-MB-231 breast cancer cells.

  • CAS Number: 84687-43-4
  • MF: C41H68O14
  • MW: 784.970
  • Catalog: ERK
  • Density: 1.4±0.1 g/cm3
  • Boiling Point: 895.7±65.0 °C at 760 mmHg
  • Melting Point: 295-296ºC
  • Flash Point: 495.5±34.3 °C

Gly MCA

Gly-β-MCA, a bile acid, is a potent, sable, intestine-selective and oral bioactive farnesoid X receptor (FXR) inhibitor that may be a candidate for the treatment of metabolic disorders[1].

  • CAS Number: 66225-78-3
  • MF: C26H43NO6
  • MW: 465.62
  • Catalog: FXR
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Bergaptol

BergaptolA hydroxylated psoralen that acts as a potent inhibitors of debenzylation activity of CYP3A4 enzyme with an IC50 value of 24.92 uM. Recent studies suggest that it may have antiproliferative and anticancer properties.target: CYP3A4 [1]IC50: 24.92 [1]For in vivo enzyme activity analysis, 100 μM bergaptol was added to the cultures for an additional 24 h at 37°C. After centrifugation, the supernatant was used to measure the bergapten yield by high performance liquid chromatography (HPLC).[2]

  • CAS Number: 486-60-2
  • MF: C11H6O4
  • MW: 202.163
  • Catalog: Cytochrome P450
  • Density: 1.5±0.1 g/cm3
  • Boiling Point: 311.9±11.0 °C at 760 mmHg
  • Melting Point: 287-290ºC
  • Flash Point: 142.4±19.3 °C

α-​Terpinyl acetate

α-Terpinyl acetate is a monoterpene ester isolated from Laurus nobilis L. essential oil. α-Terpinyl acetate is a competitive P450 2B6 substrate which binding to the active site of P450 2B6 with a Kd value of 5.4 μM[1][2].

  • CAS Number: 80-26-2
  • MF: C12H20O2
  • MW: 196.286
  • Catalog: Cytochrome P450
  • Density: 1.0±0.1 g/cm3
  • Boiling Point: 239.9±9.0 °C at 760 mmHg
  • Melting Point: 220 °C
  • Flash Point: 83.0±17.1 °C

Cyanidin 3-monoarabinoside

Cyanidin 3-arabinoside is a selective and reversible protein tyrosine phosphatase 1B (PTP1B) inhibitor, with an IC50 of 8.91 μM. Cyanidin 3-arabinoside is potential for the research of type 2 diabetes[1].

  • CAS Number: 27214-72-8
  • MF: C20H19ClO10
  • MW: 454.81200
  • Catalog: Phosphatase
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Hepatitis Virus C NS3 Protease Inhibitor 2

Hepatitis Virus C NS3 Protease Inhibitor 2 is a product-based peptide inhibitor of hepatitis C virus (HCV) NS3 protease, with a Ki of 41 nM[1].

  • CAS Number: 208939-95-1
  • MF: C43H56N6O14S
  • MW: 913.10
  • Catalog: HCV
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Methyl Arachidonyl Fluorophosphonate

MAFP (Methyl Arachidonyl Fluorophosphonate) is an selective, active-site directed and irreversible inhibitor of cPLA2 and iPLA2. MAFP is also a potent irreversible inhibitor of anandamide amidase.

  • CAS Number: 188404-10-6
  • MF: C21H36FO2P
  • MW: 370.482
  • Catalog: Phospholipase
  • Density: 1.0±0.1 g/cm3
  • Boiling Point: 455.3±34.0 °C at 760 mmHg
  • Melting Point: N/A
  • Flash Point: 229.1±25.7 °C

XMD16-5

XMD16-5 is a potent TNK2 inhibitor with IC50 values of 16 and 77 nM for the D163E and R806Q mutations, respectively.

  • CAS Number: 1345098-78-3
  • MF: C23H24N6O2
  • MW: 416.476
  • Catalog: Tyrosinase
  • Density: 1.3±0.1 g/cm3
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

hCAI/II-IN-4

hCAI/II-IN-4 (compound 6d) is a potent dual hCA I/II inhibitor with Ki values of 16.95, 15.22 and 27.04 nM for hCA I, hCA II and hCA Ⅸ, respectively. hCAI/II-IN-4 has anti-hypoxia activities and low toxicity. hCAI/II-IN-4 can be used for acute mountain sickness (AMS) research[1].

  • CAS Number: 2480284-01-1
  • MF: C15H15N3O5S2
  • MW: 381.43
  • Catalog: Carbonic Anhydrase
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Lp-PLA2-IN-11

Lp-PLA2-IN-11 is a potent inhibitor of lipoprotein-associated phospholipase A2 (Lp-PLA2). Lp-PLA2 previously known as platelet- activating factor acetylhydrolase (PAF-AH), is a phospholipase A2 enzyme involved in hydrolysis of lipoprotein lipids or phospholipids. Lp-PLA2-IN-11 has the potential for the research of diseases associated with the activity of Lp-PLA2, for example atherosclerosis, Alzheimer's disease (extracted from patent WO2014114249A1, compound E145)[1].

  • CAS Number: 1620680-19-4
  • MF: C22H20F4N4O3
  • MW: 464.41
  • Catalog: Phospholipase
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Reproterol

Reproterol is a dual acting β2-adrenoceptor agonist and PDE inhibitor. The theophylline constituent of Reproterol inhibits phosphodiesterase activity induced by adenylyl cyclase. Reproterol has the potential for asthma research[1][2].

  • CAS Number: 54063-54-6
  • MF: C18H23N5O5
  • MW: 389.41
  • Catalog: Adrenergic Receptor
  • Density: 1.47g/cm3
  • Boiling Point: 723.4ºC at 760mmHg
  • Melting Point: N/A
  • Flash Point: 391.3ºC

Fotagliptin

Fotagliptin is a Dipeptidyl Peptidase IV (DPP-4) inhibitor (IC50=2.27 nM). Fotagliptin displays great security in rat and dog. Fotagliptin can be used for Type 2 diabetes mellitus research[1].

  • CAS Number: 1312954-58-7
  • MF: C17H19FN6O
  • MW: 342.37
  • Catalog: Dipeptidyl Peptidase
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Fexarine

Fexarine is a potent, non-steroidal and selective agonist of farnesoid X receptor (EC50: 38 nM). Fexarine can be used for the research of diseases linked to cholesterol, bile acids[1].

  • CAS Number: 574013-67-5
  • MF: C31H31NO5
  • MW: 497.58
  • Catalog: FXR
  • Density: 1.2±0.1 g/cm3
  • Boiling Point: 681.2±55.0 °C at 760 mmHg
  • Melting Point: N/A
  • Flash Point: 365.8±31.5 °C

2-Deoxy-D-glucose

2-Deoxy-D-glucose is a glucose analog that acts as a competitive inhibitor of glucose metabolism, inhibiting glycolysis via its actions on hexokinase.

  • CAS Number: 154-17-6
  • MF: C6H12O5
  • MW: 164.156
  • Catalog: Hexokinase
  • Density: 1.4±0.1 g/cm3
  • Boiling Point: 456.7±45.0 °C at 760 mmHg
  • Melting Point: 146-147ºC
  • Flash Point: 244.1±25.2 °C

NSC 87877

NSC-87877 is a potent inhibitor of Shp2 and Shp1 protein tyrosine phosphatases (SH-PTP2 and SH-PTP1), with IC50 values of 0.318 μM, 0.355 μM shp2 and shp1, respectively[1]. NSC-87877 also inhibits dual-specificity phosphatase 26 (DUSP26)[2].

  • CAS Number: 56990-57-9
  • MF: C19H13N3O7S2
  • MW: 459.45
  • Catalog: Phosphatase
  • Density: 1.7±0.1 g/cm3
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Garadacimab

Garadacimab (CSL312) is a first-in-class, fully human IgG4 monoclonal antibody targeting activated factor XII (FXIIa). Garadacimab has the potential for hereditary angioedema research[1].

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

Daclatasvir dihydrochloride

BMS-790052 is a highly selective inhibitor of HCV NS5A with EC50 of 9-50 pM, for a broad range of HCV replicon genotypes and the JFH-1 genotype 2a infectious virus in cell culture.IC50 Value: 9-50 pMTarget: HCV NS5ABMS-790052 has broad genotype coverage and exhibits picomolar in vitro potency against genotypes 1a (EC50 50pm) and 1b (EC50 9pm). BMS-790052 produces a robust decline in HCV RNA (-3.6 logs after 48 hours from a single 100 mg) dosefollowing a single dose in patients chronically infected with HCV genotype 1.

  • CAS Number: 1009119-65-6
  • MF: C40H52Cl2N8O6
  • MW: 811.797
  • Catalog: HCV
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A