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name Structure Reference Source Properties Activities Metabolism

Orlistat

AlkaPlorer ID: AK013589

Synonym: None

IUPAC Name: [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate

Structure

SMILES: CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)N=CO

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InChI: InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1

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InChIKey: AHLBNYSZXLDEJQ-FWEHEUNISA-N

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Reference

PubChem CID: 3034010

CAS: 111397-16-1

SuperNatural Ⅲ: SN0005738-02

NPASS: NPC47135

Properties Information

Molecule Weight: 495.7450000000004

TPSA？: 85.19000000000001

MolLogP？: 7.722200000000009

Number of H-Donors: 1

Number of H-Acceptors: 5

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii Acinetobacter baumannii Inhibition 17.79 % 10.6019/CHEMBL4513141
Bos taurus Cholesterol esterase IC50 0.21 ug.mL-1 10.1007/s00044-012-0221-9
Candida albicans Candida albicans Inhibition 1.01 % 10.6019/CHEMBL4513141
Canis familiaris Gastric triacylglycerol lipase Inhibition 51.5 % 10.1016/j.ejmech.2012.10.040
Canis familiaris Gastric triacylglycerol lipase Inhibition 56.3 % 10.1016/j.ejmech.2012.10.040
Canis familiaris Gastric triacylglycerol lipase Inhibition 60.0 % 10.1016/j.ejmech.2012.10.040
Canis familiaris Gastric triacylglycerol lipase T1/2 0.009833 hr 10.1016/j.ejmech.2012.10.040
Canis familiaris Gastric triacylglycerol lipase XI50 5.6 molar excess 10.1016/j.ejmech.2012.10.040
Canis familiaris Gastric triacylglycerol lipase XI50 5.6 molar excess 10.1021/jm301216x
Cavia porcellus Pancreatic lipase-related protein 2 Inhibition 82.7 % 10.1016/j.ejmech.2012.10.040
Cavia porcellus Pancreatic lipase-related protein 2 Inhibition 87.3 % 10.1016/j.ejmech.2012.10.040
Cavia porcellus Pancreatic lipase-related protein 2 T1/2 0.006667 hr 10.1016/j.ejmech.2012.10.040
Cavia porcellus Pancreatic lipase-related protein 2 XI50 0.53 molar excess 10.1016/j.ejmech.2012.10.040
Cavia porcellus Pancreatic lipase-related protein 2 XI50 0.53 molar excess 10.1021/jm301216x
Chikungunya virus Chikungunya virus Activity 48.7 % 10.1016/j.bmc.2023.117239
Cryptococcus neoformans Cryptococcus neoformans Inhibition -4.7 % 10.6019/CHEMBL4513141
Electrophorus electricus Acetylcholinesterase Inhibition -6.52 % 10.1016/j.bmc.2012.09.040
Equus caballus Cholinesterase Inhibition 7.43 % 10.1016/j.bmc.2012.09.040
Equus caballus Ferritin light chain Potency 50118.7 nM None
Escherichia coli Escherichia coli Inhibition -4.78 % 10.6019/CHEMBL4513141
Fusarium solani subsp. pisi Cutinase 1 XI50 2.52 molar excess 10.1021/jm301216x
Giardia intestinalis Giardia intestinalis IC50 2800.0 nM 10.1021/acs.jmedchem.0c00910
Homo sapiens Acetylcholinesterase AC50 6279.3 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Anandamide amidohydrolase IC50 100000.0 nM 10.1016/j.bmcl.2008.06.091
Homo sapiens Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Ataxin-2 Potency 631.0 nM None
Homo sapiens Bile salt export pump AC50 300000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile salt export pump IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Canalicular multispecific organic anion transporter 1 IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Canalicular multispecific organic anion transporter 2 IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Cannabinoid CB1 receptor IC50 100.0 nM 10.1021/jm058183t
Homo sapiens Cannabinoid CB1 receptor Ki 2500.0 nM 10.1021/jm800978m
Homo sapiens Cannabinoid CB2 receptor Ki 10000.0 nM 10.1021/jm800978m
Homo sapiens Cholesterol esterase Inhibition 80.1 % 10.1016/j.ejmech.2012.10.040
Homo sapiens Cholesterol esterase Inhibition 83.6 % 10.1016/j.ejmech.2012.10.040
Homo sapiens Cholesterol esterase T1/2 0.008667 hr 10.1016/j.ejmech.2012.10.040
Homo sapiens Cholesterol esterase XI50 0.78 molar excess 10.1016/j.ejmech.2012.10.040
Homo sapiens Chromobox protein homolog 1 Potency 44668.4 nM None
Homo sapiens Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cytochrome P450 2C9 FC 1.0 None 10.1016/j.bmcl.2016.06.088
Homo sapiens Cytochrome P450 2D6 FC 1.0 None 10.1016/j.bmcl.2016.06.088
Homo sapiens Cytochrome P450 3A4 FC 1.0 None 10.1016/j.bmcl.2016.06.088
Homo sapiens DNA polymerase iota Potency 89125.1 nM None
Homo sapiens DNA polymerase kappa Potency 7519.3 nM None
Homo sapiens Dopamine D1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Endothelial lipase IC50 6.0 nM 10.1021/acsmedchemlett.8b00424
Homo sapiens Estrogen receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Fatty acid synthase IC50 4630.0 nM 10.1016/j.bmc.2017.01.020
Homo sapiens Fatty acid synthase IC50 203000.0 nM 10.1021/jm501543u
Homo sapiens Fatty acid synthase Inhibition 50.0 % 10.1016/j.ejmech.2019.111597
Homo sapiens Fatty acid synthase Ki 280.0 nM 10.1021/jm2005805
Homo sapiens Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Geminin Potency 1299.5 nM None
Homo sapiens HeLa IC50 nan None 10.1016/j.bmc.2017.01.020
Homo sapiens Hepatic lipase IC50 3.0 nM 10.1021/acsmedchemlett.8b00424
Homo sapiens HERG AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Homo sapiens DILI_Concern nan None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens DILI_severity_class 8.0 None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens PPB 1.0 % None
Homo sapiens Homo sapiens T1/2 1.0 hr None
Homo sapiens LDL-associated phospholipase A2 IC50 50.0 nM 10.1016/j.bmcl.2008.06.091
Homo sapiens Lipoprotein lipase IC50 66.0 nM 10.1021/acsmedchemlett.8b00424
Homo sapiens LNCaP Activity nan None 10.1021/acs.jnatprod.7b00929
Homo sapiens MCF7 IC50 100000.0 nM 10.1021/acsmedchemlett.8b00050
Homo sapiens MDA-MB-231 IC50 13000.0 nM 10.1021/acsmedchemlett.8b00050
Homo sapiens MDA-MB-231 IC50 100000.0 nM 10.1021/acsmedchemlett.8b00050
Homo sapiens MDA-MB-435 Activity nan None 10.1021/jm800321h
Homo sapiens MDA-MB-435 IC50 16800.0 nM 10.1021/jm800321h
Homo sapiens MDA-MB-435 Ratio IC50 4.2 None 10.1021/jm800321h
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 1995.3 nM None
Homo sapiens Microtubule-associated protein tau Potency 22387.2 nM None
Homo sapiens Monoacylglycerol lipase ABHD12 IC50 80.0 nM 10.1016/j.bmcl.2008.06.091
Homo sapiens Monoacylglycerol lipase ABHD12 IC50 190.0 nM 10.1016/j.bmc.2015.08.030
Homo sapiens Monoacylglycerol lipase ABHD12 IC50 190.0 nM 10.1016/j.bmcl.2015.02.037
Homo sapiens Monoacylglycerol lipase ABHD12 IC50 190.55 nM 10.1016/j.bmc.2015.08.030
Homo sapiens Monoacylglycerol lipase ABHD12 IC50 190.55 nM 10.1016/j.bmcl.2015.02.037
Homo sapiens Monoacylglycerol lipase ABHD6 IC50 13.18 nM 10.1016/j.bmc.2015.08.030
Homo sapiens Monoacylglycerol lipase ABHD6 IC50 14.13 nM 10.1016/j.bmc.2015.08.030
Homo sapiens Monoacylglycerol lipase ABHD6 IC50 19.95 nM 10.1016/j.bmc.2015.08.030
Homo sapiens Monoacylglycerol lipase ABHD6 IC50 37.15 nM 10.1016/j.bmc.2015.08.030
Homo sapiens Monoacylglycerol lipase ABHD6 IC50 47.86 nM 10.1016/j.bmcl.2015.02.037
Homo sapiens Monoacylglycerol lipase ABHD6 IC50 48.0 nM 10.1016/j.bmcl.2015.02.037
Homo sapiens Monoacylglycerol lipase ABHD6 IC50 48.0 nM 10.1016/j.ejmech.2020.112353
Homo sapiens Monoacylglycerol lipase ABHD6 Inhibition nan % 10.1016/j.bmc.2015.08.030
Homo sapiens Monoamine oxidase A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoglyceride lipase Inhibition 47.0 % 10.1016/j.bmcl.2012.05.101
Homo sapiens Multidrug resistance-associated protein 4 IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Mu opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens NCI-H460 IC50 100000.0 nM 10.1021/acsmedchemlett.8b00050
Homo sapiens Neutral cholesterol ester hydrolase 1 IC50 100000.0 nM 10.1016/j.bmcl.2008.06.091
Homo sapiens Niemann-Pick C1-like protein 1 Activity nan None 10.1016/j.ejmech.2021.113358
Homo sapiens Niemann-Pick C1-like protein 1 Inhibition nan % 10.1016/j.ejmech.2021.113358
Homo sapiens Norepinephrine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Pancreatic lipase Activity nan None 10.1021/np0304722
Homo sapiens Pancreatic lipase IC50 0.04 ug.mL-1 10.1021/np060195+
Homo sapiens Pancreatic lipase IC50 0.4 ug.mL-1 10.1016/s0960-894x(98)00140-1
Homo sapiens Pancreatic lipase IC50 6.0 nM 10.1021/acsmedchemlett.8b00424
Homo sapiens Pancreatic lipase IC50 190.0 nM 10.1021/acsmedchemlett.8b00109
Homo sapiens Pancreatic lipase IC50 780.0 nM 10.1016/j.ejmech.2021.113358
Homo sapiens Pancreatic lipase Inhibition 50.0 % 10.1016/j.ejmech.2021.113358
Homo sapiens Pancreatic lipase Inhibition 77.2 % 10.1016/j.ejmech.2012.10.040
Homo sapiens Pancreatic lipase Inhibition 85.0 % 10.1016/j.ejmech.2012.10.040
Homo sapiens Pancreatic lipase Inhibition 89.5 % 10.1016/j.ejmech.2021.113358
Homo sapiens Pancreatic lipase T1/2 0.02733 hr 10.1016/j.ejmech.2012.10.040
Homo sapiens Pancreatic lipase XI50 18.4 molar excess 10.1016/j.ejmech.2012.10.040
Homo sapiens Pancreatic lipase XI50 18.4 molar excess 10.1021/jm301216x
Homo sapiens Pancreatic lipase-related protein 2 Inhibition 83.6 % 10.1016/j.ejmech.2012.10.040
Homo sapiens Pancreatic lipase-related protein 2 Inhibition 86.3 % 10.1016/j.ejmech.2012.10.040
Homo sapiens Pancreatic lipase-related protein 2 T1/2 0.009167 hr 10.1016/j.ejmech.2012.10.040
Homo sapiens Pancreatic lipase-related protein 2 XI50 0.77 molar excess 10.1016/j.ejmech.2012.10.040
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Pregnane X receptor Activity nan None 10.1124/dmd.110.035105
Homo sapiens Pregnane X receptor EC50 1600.0 nM 10.1124/dmd.110.035105
Homo sapiens Pregnane X receptor EC50 28200.0 nM 10.1124/dmd.110.035105
Homo sapiens Pregnane X receptor Efficacy 49.6 % 10.1124/dmd.110.035105
Homo sapiens Pregnane X receptor Efficacy 52.0 % 10.1124/dmd.110.035105
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Proteasome component C5 IC50 100000.0 nM 10.1016/j.bmc.2017.01.020
Homo sapiens Proteasome Macropain subunit IC50 100000.0 nM 10.1016/j.bmc.2017.01.020
Homo sapiens Proteasome Macropain subunit MB1 IC50 100000.0 nM 10.1016/j.bmc.2017.01.020
Homo sapiens Protein BAT5 IC50 30.0 nM 10.1016/j.bmcl.2008.06.091
Homo sapiens Protein BAT5 IC50 170.0 nM 10.1021/acsmedchemlett.8b00442
Homo sapiens Rap guanine nucleotide exchange factor 3 Potency 89125.1 nM None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 794.3 nM None
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Sn1-specific diacylglycerol lipase alpha Activity nan None 10.1016/j.bmcl.2008.06.091
Homo sapiens Sn1-specific diacylglycerol lipase alpha IC50 1.0 nM 10.1016/j.bmc.2016.02.006
Homo sapiens Sn1-specific diacylglycerol lipase alpha IC50 10.0 nM 10.1016/j.bmcl.2012.05.101
Homo sapiens Sn1-specific diacylglycerol lipase alpha IC50 60.0 nM 10.1016/j.bmcl.2008.06.091
Homo sapiens Sn1-specific diacylglycerol lipase alpha IC50 1000.0 nM 10.1021/jm800978m
Homo sapiens Sn1-specific diacylglycerol lipase alpha Inhibition 86.0 % 10.1016/j.bmcl.2012.05.101
Homo sapiens Sn1-specific diacylglycerol lipase alpha Inhibition 92.0 % 10.1016/j.bmcl.2012.05.101
Homo sapiens Sn1-specific diacylglycerol lipase alpha Inhibition 99.0 % 10.1016/j.bmcl.2012.05.101
Homo sapiens Sn1-specific diacylglycerol lipase alpha Inhibition 100.0 % 10.1016/j.bmcl.2012.05.101
Homo sapiens Sn1-specific diacylglycerol lipase beta Activity nan None 10.1016/j.bmcl.2008.06.091
Homo sapiens Sn1-specific diacylglycerol lipase beta IC50 60.0 nM 10.1016/j.bmcl.2008.06.091
Homo sapiens Sn1-specific diacylglycerol lipase beta IC50 420.0 nM 10.1016/j.bmc.2016.02.006
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 85.27 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 84.62 % 10.1124/mol.112.084152
Homo sapiens Thrombin AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 18356.4 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 56234.1 nM None
Homo sapiens Vascular endothelial growth factor receptor 2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Klebsiella pneumoniae Klebsiella pneumoniae Inhibition 7.06 % 10.6019/CHEMBL4513141
Mus musculus Anandamide amidohydrolase Activity nan None 10.1016/j.bmcl.2008.06.091
Mus musculus Monoacylglycerol lipase ABHD12 Activity nan None 10.1016/j.bmcl.2008.06.091
Mus musculus Monoacylglycerol lipase ABHD12 Inhibition 60.0 % 10.1016/j.bmcl.2008.06.091
Mus musculus Monoacylglycerol lipase ABHD12 Inhibition nan % 10.1016/j.bmc.2017.02.031
Mus musculus Monoacylglycerol lipase ABHD12 Inhibition nan % 10.1021/acs.jmedchem.1c01806
Mus musculus Monoacylglycerol lipase ABHD6 Activity nan None 10.1016/j.bmcl.2008.06.091
Mus musculus Monoacylglycerol lipase ABHD6 Inhibition nan % 10.1016/j.bmc.2017.02.031
Mus musculus Monoacylglycerol lipase ABHD6 Inhibition nan % 10.1021/acs.jmedchem.1c01806
Mus musculus Monoglyceride lipase Activity nan None 10.1016/j.bmcl.2008.06.091
Mus musculus Mus musculus Activity 0.75 % 10.1016/j.bmcl.2012.10.046
Mus musculus Mus musculus Activity 2.45 % 10.1016/j.bmcl.2012.10.046
Mus musculus Mus musculus Activity 3.2 % 10.1016/j.bmcl.2012.10.046
Mus musculus Mus musculus Activity 5.9 % 10.1016/j.bmcl.2006.03.102
Mus musculus Mus musculus Activity 9.9 % 10.1016/j.bmcl.2006.03.102
Mus musculus Mus musculus Activity 11.0 % 10.1016/j.bmcl.2006.03.102
Mus musculus Mus musculus Activity 20.5 mg/dl 10.1016/j.bmcl.2012.10.046
Mus musculus Mus musculus Activity 30.3 mg/dl 10.1016/j.bmcl.2012.10.046
Mus musculus Mus musculus Activity 30.6 % 10.1016/j.bmcl.2006.03.102
Mus musculus Mus musculus Activity 33.6 g 10.1016/j.bmcl.2012.10.046
Mus musculus Mus musculus Activity 37.4 g 10.1016/j.bmcl.2012.10.046
Mus musculus Mus musculus Activity 38.2 % 10.1016/j.bmcl.2006.03.102
Mus musculus Mus musculus Activity 39.1 g 10.1016/j.bmcl.2012.10.046
Mus musculus Mus musculus Activity 40.0 g 10.1016/j.bmcl.2012.10.046
Mus musculus Mus musculus Activity 40.8 mg/dl 10.1016/j.bmcl.2012.10.046
Mus musculus Mus musculus Activity 41.2 g 10.1016/j.bmcl.2012.10.046
Mus musculus Mus musculus Activity 53.8 mg/dl 10.1016/j.bmcl.2012.10.046
Mus musculus Mus musculus Activity 69.6 % 10.1016/j.bmcl.2006.03.102
Mus musculus Mus musculus Activity 132.2 mg/dl 10.1021/np0580614
Mus musculus Mus musculus Activity 132.2 mg/dl 10.1021/np8000333
Mus musculus Mus musculus Activity 140.1 mg/dl 10.1021/np0580614
Mus musculus Mus musculus Activity 140.1 mg/dl 10.1021/np8000333
Mus musculus Mus musculus Activity 155.6 mg/dl 10.1021/np0580614
Mus musculus Mus musculus Activity 155.6 mg/dl 10.1021/np8000333
Mus musculus Mus musculus Activity 158.9 mg/dl 10.1021/np0580614
Mus musculus Mus musculus Activity 158.9 mg/dl 10.1021/np8000333
Mus musculus Mus musculus Activity 176.0 mg/dl 10.1021/np0580614
Mus musculus Mus musculus Activity 176.0 mg/dl 10.1021/np8000333
Mus musculus Mus musculus Activity 179.3 mg/dl 10.1021/np0580614
Mus musculus Mus musculus Activity 179.3 mg/dl 10.1021/np8000333
Mus musculus Mus musculus Activity 187.9 mg/dl 10.1021/np0580614
Mus musculus Mus musculus Activity 187.9 mg/dl 10.1021/np8000333
Mus musculus Mus musculus Activity 189.7 mg/dl 10.1021/np0580614
Mus musculus Mus musculus Activity 189.7 mg/dl 10.1021/np8000333
Mus musculus Mus musculus Activity 266.4 mg/dl 10.1021/np0580614
Mus musculus Mus musculus Activity 266.4 mg/dl 10.1021/np8000333
Mus musculus Neutral cholesterol ester hydrolase 1 Activity nan None 10.1016/j.bmcl.2008.06.091
Mus musculus Platelet-activating factor acetylhydrolase Inhibition 60.0 % 10.1016/j.bmcl.2008.06.091
Mus musculus Protein BAT5 Activity nan None 10.1016/j.bmcl.2008.06.091
Mus musculus Protein BAT5 Inhibition 60.0 % 10.1016/j.bmcl.2008.06.091
Mus musculus Sn1-specific diacylglycerol lipase alpha Activity nan None 10.1016/j.bmcl.2008.06.091
Mus musculus Sn1-specific diacylglycerol lipase alpha IC50 20.0 nM 10.1016/j.bmc.2016.02.006
Mus musculus Sn1-specific diacylglycerol lipase alpha Inhibition 55.0 % 10.1016/j.bmcl.2012.05.101
Mus musculus Sn1-specific diacylglycerol lipase alpha Inhibition 72.0 % 10.1016/j.bmcl.2012.05.101
Mus musculus Sn1-specific diacylglycerol lipase alpha Inhibition 92.0 % 10.1016/j.bmcl.2012.05.101
Mus musculus Sn1-specific diacylglycerol lipase alpha Inhibition 98.0 % 10.1016/j.bmcl.2012.05.101
Mus musculus Sn1-specific diacylglycerol lipase alpha Inhibition nan % 10.1021/jm500681z
Mus musculus Sn1-specific diacylglycerol lipase beta Activity nan None 10.1016/j.bmcl.2008.06.091
Mus musculus Tripeptidyl-peptidase 2 Inhibition 60.0 % 10.1016/j.bmcl.2008.06.091
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 30000.0 nM 10.1039/C6MD00231E
Mycobacterium tuberculosis H37Rv POSSIBLE LYSOPHOSPHOLIPASE XI50 200.0 molar excess 10.1021/jm301216x
Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition 39.77 % 10.6019/CHEMBL4513141
Rattus norvegicus Anandamide amidohydrolase IC50 10.0 nM 10.1016/j.bmcl.2012.05.101
Rattus norvegicus Anandamide amidohydrolase IC50 50000.0 nM 10.1021/jm800978m
Rattus norvegicus Anandamide amidohydrolase Inhibition 6.0 % 10.1016/j.bmcl.2012.05.101
Rattus norvegicus Nuclear receptor subfamily 1 group I member 2 Activity nan None 10.1124/dmd.110.035105
Rattus norvegicus Phosphatidylserine lipase ABHD16A Inhibition nan % 10.1021/acsmedchemlett.8b00442
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 4.452 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 11.91 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 37.35 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.2509 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -3.03 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.09 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.37 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.77 % 10.6019/CHEMBL4495565
Staphylococcus aureus Staphylococcus aureus Inhibition 11.59 % 10.6019/CHEMBL4513141
Sus scrofa Pancreatic triacylglycerol lipase IC50 4.0 nM 10.1021/acs.jnatprod.8b00017
Sus scrofa Pancreatic triacylglycerol lipase IC50 4.0 nM 10.1021/acsmedchemlett.8b00050
Sus scrofa Pancreatic triacylglycerol lipase IC50 12.0 nM 10.1016/j.bmcl.2016.04.066
Sus scrofa Pancreatic triacylglycerol lipase IC50 220.0 nM 10.1016/j.bmcl.2012.08.055
Sus scrofa Pancreatic triacylglycerol lipase IC50 300.0 nM 10.1016/j.bmcl.2012.02.088
Sus scrofa Pancreatic triacylglycerol lipase IC50 300.0 nM 10.1016/j.bmcl.2015.04.045
Sus scrofa Pancreatic triacylglycerol lipase IC50 320.0 nM 10.1016/j.bmcl.2015.07.017
Sus scrofa Pancreatic triacylglycerol lipase IC50 360.0 nM 10.1021/acsmedchemlett.8b00050
Sus scrofa Pancreatic triacylglycerol lipase IC50 400.0 nM 10.1016/j.bmcl.2019.07.008
Sus scrofa Pancreatic triacylglycerol lipase IC50 600.0 nM 10.1016/j.bmcl.2010.12.122
Sus scrofa Pancreatic triacylglycerol lipase IC50 600.0 nM 10.1016/j.bmcl.2012.12.003
Sus scrofa Pancreatic triacylglycerol lipase IC50 600.0 nM None
Sus scrofa Pancreatic triacylglycerol lipase IC50 800.0 nM 10.1021/acsmedchemlett.8b00109
Sus scrofa Pancreatic triacylglycerol lipase IC50 990.0 nM 10.1016/j.bmc.2016.11.031
Sus scrofa Pancreatic triacylglycerol lipase IC50 990.0 nM 10.1016/j.bmcl.2017.06.069
Sus scrofa Pancreatic triacylglycerol lipase Inhibition 55.0 % 10.1016/j.bmcl.2012.08.055
Sus scrofa Pancreatic triacylglycerol lipase Inhibition 60.4 % 10.1016/j.bmcl.2012.02.088
Sus scrofa Pancreatic triacylglycerol lipase Inhibition 85.5 % 10.1016/j.ejmech.2012.10.040
Sus scrofa Pancreatic triacylglycerol lipase Inhibition 90.9 % 10.1016/j.ejmech.2012.10.040
Sus scrofa Pancreatic triacylglycerol lipase Inhibition 96.0 % 10.1021/acs.jnatprod.9b00279
Sus scrofa Pancreatic triacylglycerol lipase Ki 9800.0 nM 10.1016/j.bmc.2016.11.031
Sus scrofa Pancreatic triacylglycerol lipase Km 196520.0 nM 10.1016/j.bmc.2016.11.031
Sus scrofa Pancreatic triacylglycerol lipase Km 228490.0 nM 10.1016/j.bmc.2016.11.031
Sus scrofa Pancreatic triacylglycerol lipase Km 252510.0 nM 10.1016/j.bmc.2016.11.031
Sus scrofa Pancreatic triacylglycerol lipase T1/2 0.02767 hr 10.1016/j.ejmech.2012.10.040
Sus scrofa Pancreatic triacylglycerol lipase Vmax 15.25 microM/min 10.1016/j.bmc.2016.11.031
Sus scrofa Pancreatic triacylglycerol lipase XI50 2.76 molar excess 10.1016/j.ejmech.2012.10.040
Sus scrofa Pancreatic triacylglycerol lipase XI50 3.14 None 10.1016/j.bmc.2016.11.031
None ADMET IC50 70200.0 nM 10.1021/jm800321h
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx900326k
None Hepatotoxicity HepSE_bilirubinemia 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholecystitis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholelithiasis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cirrhosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_Combined Scores 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_elevated liver function tests 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic failure 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic necrosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatitis 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatomegaly 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_jaundice 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver disease 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver fatty 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver function tests abnormal 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity LTKB_BD DILI severity score 8.0 None 10.1016/j.drudis.2011.05.007
None NON-PROTEIN TARGET Hepatotoxicity (acute) 0.0 % 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (animal toxicity known) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (benign tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (granulomatous hepatitis) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (mechanism) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 0.0 % 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (time to onset) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET IC50 8450.0 nM 10.1021/jm501543u
None NON-PROTEIN TARGET Inhibition nan % 10.1021/jm501543u
None Unchecked CC50 37884.0 nM None
None Unchecked Hepatotoxicity (acute) 2.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (association with vascular disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (choleostasis) 1.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (chronic liver disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cirrhosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (comment) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cytolytic) 1.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (malignant tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (severe hepatitis) 1.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (steatosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (successful reintroduction) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked I50 7.1 molar excess 10.1016/j.ejmech.2020.112908
None Unchecked IC50 1.0 nM 10.1016/j.bmcl.2012.05.101
None Unchecked IC50 10.0 nM 10.1016/j.bmcl.2021.127979
None Unchecked IC50 100.0 nM 10.1016/j.bmcl.2012.05.101
None Unchecked IC50 310.0 nM 10.1016/j.bmc.2016.12.009
None Unchecked IC50 600.0 nM 10.1021/acs.jnatprod.0c01387
None Unchecked IC50 1350.0 nM 10.1021/jm800321h
None Unchecked IC50 3800.0 nM 10.1016/j.ejmech.2020.112908
None Unchecked IC50 10000.0 nM 10.1021/jm800978m
None Unchecked IC50 62250.0 nM 10.1016/j.bmcl.2016.01.073
None Unchecked Inhibition 26.8 % 10.1016/j.ejmech.2020.112908
None Unchecked Inhibition 79.8 % 10.1021/jm800978m
None Unchecked Inhibition 87.6 % 10.1016/j.ejmech.2020.112908
None Unchecked Inhibition 92.0 % 10.1016/j.bmcl.2012.05.101
None Unchecked Inhibition 93.1 % 10.1016/j.ejmech.2012.10.040
None Unchecked Inhibition 98.0 % 10.1016/j.bmcl.2012.05.101
None Unchecked Inhibition nan % 10.1016/j.ejmech.2021.113358
None Unchecked XI50 3.72 None 10.1016/j.bmcl.2017.06.069
None Unchecked XI50 7.07 molar excess 10.1021/jm301216x

Metabolism Information