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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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

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

2-Deoxy-D-glucose-13C

2-Deoxy-D-glucose-13C is the 13C labeled 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[1][2].

  • CAS Number: 201612-55-7
  • MF: C6H12O5
  • MW: 165.14900
  • Catalog: HSV
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

SAR127303

SAR127303 is an effective covalent inhibitor of MAGL. SAR127303 behaves as a selective and competitive inhibitor of mouse and human MAGL.

  • CAS Number: 1352011-38-1
  • MF: C16H17ClF6N2O4S
  • MW: 482.83
  • Catalog: MAGL
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

D-Thr-OH

D-Tyrosine is the D-isomer of tyrosine. D-Tyrosine negatively regulates melanin synthesis by inhibiting tyrosinase activity. D-Tyrosine inhibits biofilm formation and trigger the self-dispersal of biofilms without suppressing bacterial growth[1][2].

  • CAS Number: 556-02-5
  • MF: C9H11NO3
  • MW: 181.189
  • Catalog: Tyrosinase
  • Density: 1.3±0.1 g/cm3
  • Boiling Point: 385.2±32.0 °C at 760 mmHg
  • Melting Point: 310-314ºC
  • Flash Point: 186.7±25.1 °C

ent-Tadalafil

ent-Tadalafil (ent-IC-351), compound (6S,12aS), is a inactive cis-enantiomer of compound (6R,12aS). compound (6R,12aS) is a potent PDE5 inhibitor with an IC50 of 0.090 μM, while ent-Tadalafil is inactive at concentrations up to 10 µM[1].

  • CAS Number: 629652-72-8
  • MF: C22H19N3O4
  • MW: 389.40400
  • Catalog: Phosphodiesterase (PDE)
  • Density: 1.51±0.1 g/cm3 (20 ºC 760 Torr)
  • Boiling Point: N/A
  • Melting Point: 302-304 ºC
  • Flash Point: N/A

GP3269

GP3269 is a potent, selective, and orally active inhibitor of human adenosine kinase (AK) with an IC50 of 11 nM. GP3269 exhibits anticonvulsant activity in rats[1].

  • CAS Number: 186393-42-0
  • MF: C23H21FN4O3
  • MW: 420.44
  • Catalog: Adenosine Kinase
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

3α-Hydroxy pravastatin sodium

3α-Hydroxy pravastatin sodium is the major metabolite of Pravastatin. Pravastatin is a competitive HMG-CoA reductase inhibitor[1][2].

  • CAS Number: 81093-43-8
  • MF: C23H35NaO7
  • MW: 446.51000
  • Catalog: HMG-CoA Reductase (HMGCR)
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Ketoconazole

Ketoconazole is an imidazole anti-fungal agent, a CYP3A4 and CYP24A1 inhibitor.Target: CYP3A4 CYP24A1Ketoconazole, an imidazole anti-fungal agent, has often produced features of androgen deficiency including decreased libido, gynecomastia, impotence, oligospermia, and decreased testosterone levels, in men being treated for chronic mycotic infections [1]. Ketoconazole also is a cytochrome P450 inhibitor [2].Ketoconazole (KTZ), on the antischistosomal potential of these quinolines against Schistosoma mansoni infection by evaluating parasitological, histopathological, and biochemical parameters. Mice were classified into 7 groups: uninfected untreated (I), infected untreated (II), infected treated orally with PZQ (1,000 mg/kg) (III), QN (400 mg/kg) (IV), KTZ (10 mg/kg)+QN as group IV (V), HF (400 mg/kg) (VI), and KTZ (as group V)+HF (as group VI) (VII). KTZ plus QN or HF produced more inhibition (P<0.05) in hepatic CYP450 (85.7% and 83.8%) and CYT b5 (75.5% and 73.5%) activities, respectively, than in groups treated with QN or HF alone. This was accompanied with more reduction in female (89.0% and 79.3%), total worms (81.4% and 70.3%), and eggs burden (hepatic; 83.8%, 66.0% and intestinal; 68%, 64.5%), respectively, and encountering the granulomatous reaction to parasite eggs trapped in the liver.[3] CYP24A1 inhibitor enhances antiproliferative effects, increases systemic calcitriol exposure, and promotes the activation of caspase-independent apoptosis pathway.[4]

  • CAS Number: 65277-42-1
  • MF: C26H28Cl2N4O4
  • MW: 531.431
  • Catalog: Fungal
  • Density: 1.4±0.1 g/cm3
  • Boiling Point: 753.4±60.0 °C at 760 mmHg
  • Melting Point: 146°C
  • Flash Point: 409.4±32.9 °C

GNE-6468

GNE-6468 is a potent and selective RORγ(RORc) agonists with an EC50 value of 13 nM for HEK-293 cell.

  • CAS Number: 1677668-27-7
  • MF: C23H16ClN3O4
  • MW: 433.84
  • Catalog: ROR
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Atorvastatin lactone

Atorvastatin lactone is a prodrug form of atorvastatin. Atorvastatin is an orally active 3-hydroxy-3-methylglutaryl coenzyme A (HMG-CoA) reductase inhibitor[1].

  • CAS Number: 125995-03-1
  • MF: C33H33FN2O4
  • MW: 540.625
  • Catalog: HMG-CoA Reductase (HMGCR)
  • Density: 1.2±0.1 g/cm3
  • Boiling Point: 674.8±55.0 °C at 760 mmHg
  • Melting Point: 103-106ºC
  • Flash Point: 361.9±31.5 °C

MK-0674

MK-0674 is a potent, orally bioavailable and selective cathepsin K inhibitor, with an IC50 of 0.4 nM, shows 1156, 1465, 11857 and 243 fold selectivity over Cat B, Cat F, Cat L and Cat S. MK-0674 exhibits long half-lives in rats, rabbits and rhesus monkeys[1].

  • CAS Number: 887781-62-6
  • MF: C26H27F6N3O2
  • MW: 527.50200
  • Catalog: Cathepsin
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Nampt activator-1

Nampt activator-1 (compound 1) is a potent Nicotinamide phosphoribosyltransferase (NAMPT) activator, with EC50 of 3.3-3.7 μM[1].

  • CAS Number: 701929-65-9
  • MF: C16H17N3O3
  • MW: 299.32
  • Catalog: Nampt
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

GSK2647544

GSK2647544 is an orally available, selective inhibitor of Lp-PLA2. Lipoprotein-associated phospholipase (Lp-PLA2) is a calcium-independent phospholipase A2 with proinflammatory activities that is primarily secreted by monocyte-derived macrophages[1].

  • CAS Number: 1380426-95-8
  • MF: C24H18ClF3N4O3
  • MW: 502.87
  • Catalog: Phospholipase
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

CP-610431

CP-610431 is a reversible, ATP-uncompetitive, isozyme-nonselective acetyl-CoA carboxylase (ACC) inhibitor. CP-610431 inhibits ACC1 and ACC2 with IC50s of ~50 nM. CP-610431 can be used for the research of metabolic syndrome[1].

  • CAS Number: 591778-83-5
  • MF: C30H37N3O2
  • MW: 471.63
  • Catalog: Acetyl-CoA Carboxylase
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

BI-4394

BI-4394 is a highly potent, selective MMP-13 inhibitor with IC50 of 1 nM, displays >1,000 fold selectivity against nine other MMP isoforms (MMP2/14, IC50=18/8.3 uM); BI-4394 is potent in a full-length MMP-13 collagen degradation assay (IC50=11 nM) and is able to inhibit degradation of bovine nasal cartilage with an IC50 of 31 nM.

  • CAS Number: 1222173-37-6
  • MF: C24H22N4O5
  • MW: 446.455
  • Catalog: MMP
  • Density: 1.4±0.1 g/cm3
  • Boiling Point: 764.4±60.0 °C at 760 mmHg
  • Melting Point: N/A
  • Flash Point: 416.1±32.9 °C

Pravastatin (sodium)

Pravastatin sodium is an HMG-CoA reductase inhibitor against sterol synthesis with IC50 of 5.6 μM.Target: HMG-CoA reductasePravastatin (marketed as Pravachol or Selektine) is a member of the drug class of statins, used in combination with diet, exercise, and weight-loss for lowering cholesterol and preventing cardiovascular disease.Pravastatin is primarily used for the treatment of dyslipidemia and the prevention of cardiovascular disease. It is recommended to be used only after other measures such as diet, exercise, and weight reduction have not improved cholesterol levels.The evidence for the use of pravastatin is generally weaker than for other statins. The antihypertensive and lipid-lowering treatment to prevent heart attack trial (ALLHAT), failed to demonstrate a difference in all-cause mortality or nonfatal myocardial infarction/fatal coronary heart disease rates between patients receiving pravastatin 40mg daily (a common starting dose) and those receiving usual care.

  • CAS Number: 81131-70-6
  • MF: C23H35NaO7
  • MW: 446.51
  • Catalog: Ferroptosis
  • Density: N/A
  • Boiling Point: 634.5ºCat 760 mmHg
  • Melting Point: 171.2-173 °C
  • Flash Point: 213.2ºC

NLG919

IDO-IN-7 (NLG-919 analogue) is a a potent IDO1 inhibitor with an IC50 of 38 nM.

  • CAS Number: 1402836-58-1
  • MF: C18H22N2O
  • MW: 282.380
  • Catalog: Indoleamine 2,3-Dioxygenase (IDO)
  • Density: 1.3±0.1 g/cm3
  • Boiling Point: 524.6±33.0 °C at 760 mmHg
  • Melting Point: N/A
  • Flash Point: 271.1±25.4 °C

Chrysophanol triglucoside

Chrysophanol triglucoside is an anthraquinone isolated from Cassia obtusifolia, inhibits protein tyrosine phosphatases 1B (PTP1B) and α-glucosidase with IC50s of 80.17 and 197.06 µM, respectively. Chrysophanol triglucoside has the potential for diabetes research[1].

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

Benzenecarboximidamide hydrochloride hydrate

Benzenecarboximidamide, hydrochloride, hydrate (1:1:x) (Benzamidine hydrochloride hydrate) is a reversible competitive trypsin-like serine proteases inhibitor with Kis of 20, 21, 97, 110, 320 and 750 μM against Tryptase, Trypsin, uPA, Factor Xa, Thrombin and tPA, respectively[1][2].

  • CAS Number: 206752-36-5
  • MF: C7H8N2.ClH.xH2O
  • MW: 174.628
  • Catalog: Ser/Thr Protease
  • Density: N/A
  • Boiling Point: 208.5ºC at 760mmHg
  • Melting Point: 86-88 °C(lit.)
  • Flash Point: 79.9ºC

halazone

Halazone is an atypical antimicrobial sulfonamide derivative and a carbonic anhydrase II inhibitor with a Kd value of 1.45 µM. Halazone protects sodium channels from inactivation. Halazone is widely used for disinfection of drinking water[1][2].

  • CAS Number: 80-13-7
  • MF: C7H5Cl2NO4S
  • MW: 270.09000
  • Catalog: Bacterial
  • Density: 1.717 g/cm3
  • Boiling Point: 437ºC at 760 mmHg
  • Melting Point: 213ºC
  • Flash Point: 218.1ºC

PRT 4165

PRT4165 is a potent inhibitor of PRC1-mediated H2A ubiquitylation.

  • CAS Number: 31083-55-3
  • MF: C15H9NO2
  • MW: 235.238
  • Catalog: E1/E2/E3 Enzyme
  • Density: 1.4±0.1 g/cm3
  • Boiling Point: 452.3±45.0 °C at 760 mmHg
  • Melting Point: N/A
  • Flash Point: 227.0±35.1 °C

Enpp-1-IN-13

Enpp-1-IN-13 (Compound 1a) is an ectonucleotide pyrophosphatase/phosphodiesterase (ENPP) inhibitor with IC50 values of 1.29 μM and 20.2 μM against ENPP1 and ENPP3, respectively. Enpp-1-IN-13 shows anticancer activity[1].

  • CAS Number: 2417022-19-4
  • MF: C28H22ClN5OS
  • MW: 512.03
  • Catalog: Phosphodiesterase (PDE)
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

VII-31

VII-31 is a potent NEDDylation pathway activator to inhibit the tumor progression in vitro and in vivo. VII-31 induces apoptosis via intrinsic and extrinsic pathways[1].

  • CAS Number: 2305757-96-2
  • MF: C23H25NO5S
  • MW: 427.51
  • Catalog: Apoptosis
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

NS5A-IN-4

NS5A-IN-4 (Compound 1.12) is an orally active pan-genotypic hepatitis C virus (HCV) NS5A inhibitor with IC50 values of 1.2, 2296, 4.6, 362, 10.3 and 693 pM against gT1b, gT1a, gT2a, gT3a, gT4a and gT5a[1].

  • CAS Number: 2088243-03-0
  • MF: C47H48N8O6
  • MW: 820.93
  • Catalog: HCV Protease
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Xanthine oxidase-IN-1

Xanthine oxidase-IN-1 is a xanthine oxidase inhibitor extracted from patent WO2008126898A1, page 68, compound example 3, with an IC50 of 6.5 nM.

  • CAS Number: 1071970-13-2
  • MF: C16H8F2N2O3
  • MW: 314.24
  • Catalog: Xanthine Oxidase
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

DHODH-IN-8

DHODH-IN-8 (Compound 27) is an inhibitor of human and Plasmodium falciparum dihydroorotate dehydrogenase (DHODH) with IC50s of 0.13 μM and 47.4 μM, and Kis of 0.016 μM and 5.6 μM, respectively. DHODH-IN-8 has antimalarial activity[1].

  • CAS Number: 1148126-03-7
  • MF: C17H13ClN2O2
  • MW: 312.75
  • Catalog: DNA/RNA Synthesis
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

FT113

FT113 is a potent and orally active fatty acid synthase (FASN) inhibitor, with an IC50 of 213 nM for full-length recombinant human FASN enzyme. In cell-based assay, FT113 blocks FASN activity in BT474 cells (IC50, 90 nM). FT113 shows anti-proliferative activity, and exhibits anti-cancer both in vitro and in vivo[1].

  • CAS Number: 1630808-89-7
  • MF: C22H20FN3O4
  • MW: 409.41
  • Catalog: Fatty Acid Synthase (FAS)
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

KAR-5417

Rodatristat (KAR5417) is a potent tryptophan hydroxylase 1 (TPH1) inhibitor with an IC50 value of 33 nM, and shows robust reduction of intestinal serotonin (5-HT) levels in mice. Rodatristat also shows potent inhibition of TPH2 (IC50 of 7 nM)[1].

  • CAS Number: 1673568-73-4
  • MF: C27H27ClF3N5O3
  • MW: 561.98
  • Catalog: Tryptophan Hydroxylase
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Arasertaconazole

Arasertaconazole is a potent 14α-lanosterol demethylase inhibitor. Arasertaconazole has antifungal and antibacterial activity[1].

  • CAS Number: 583057-48-1
  • MF: C20H15Cl3N2OS
  • MW: 437.77000
  • Catalog: Bacterial
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A