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name Structure Reference Source Properties Activities Metabolism

7-{2-[(cyanomethyl)sulfanyl]acetamido}-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

AlkaPlorer ID: AK006997

Synonym: None

IUPAC Name: (6R,7S)-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structure

SMILES: CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21

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InChI: InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1

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InChIKey: SNBUBQHDYVFSQF-HIFRSBDPSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Apis cerana Apis Apidae Hymenoptera Insecta Arthropoda Metazoa Eukaryota

Properties Information

Molecule Weight: 471.54600000000016

TPSA？: 163.32999999999998

MolLogP？: -0.7283199999999983

Number of H-Donors: 2

Number of H-Acceptors: 12

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii Acinetobacter baumannii MIC 25.0 ug.mL-1 10.1016/j.bmcl.2018.07.018
Bacteroides caccae Bacteroides caccae Activity 30.0 % 10.1128/aac.00355-08
Bacteroides caccae Bacteroides caccae Activity 44.0 % 10.1128/aac.00355-08
Bacteroides caccae Bacteroides caccae MIC 4.0 ug.mL-1 10.1128/aac.00355-08
Bacteroides caccae Bacteroides caccae MIC50 32.0 ug.mL-1 10.1128/aac.00355-08
Bacteroides caccae Bacteroides caccae MIC90 128.0 ug.mL-1 10.1128/aac.00355-08
Bacteroides fragilis Bacteroides fragilis Activity 13.0 % 10.1128/aac.00355-08
Bacteroides fragilis Bacteroides fragilis Activity 72.0 % 10.1128/aac.00355-08
Bacteroides fragilis Bacteroides fragilis MIC 2.0 ug.mL-1 10.1128/aac.00355-08
Bacteroides fragilis Bacteroides fragilis MIC50 16.0 ug.mL-1 10.1128/aac.00355-08
Bacteroides fragilis Bacteroides fragilis MIC90 64.0 ug.mL-1 10.1128/aac.00355-08
Bacteroides thetaiotaomicron Bacteroides thetaiotaomicron Activity 17.0 % 10.1128/aac.00355-08
Bacteroides thetaiotaomicron Bacteroides thetaiotaomicron Activity 20.0 % 10.1128/aac.00355-08
Bacteroides thetaiotaomicron Bacteroides thetaiotaomicron MIC 8.0 ug.mL-1 10.1128/aac.00355-08
Bacteroides thetaiotaomicron Bacteroides thetaiotaomicron MIC50 32.0 ug.mL-1 10.1128/aac.00355-08
Bacteroides thetaiotaomicron Bacteroides thetaiotaomicron MIC90 64.0 ug.mL-1 10.1128/aac.00355-08
Bacteroides uniformis Bacteroides uniformis Activity 30.0 % 10.1128/aac.00355-08
Bacteroides uniformis Bacteroides uniformis Activity 44.0 % 10.1128/aac.00355-08
Bacteroides uniformis Bacteroides uniformis MIC 4.0 ug.mL-1 10.1128/aac.00355-08
Bacteroides uniformis Bacteroides uniformis MIC50 32.0 ug.mL-1 10.1128/aac.00355-08
Bacteroides uniformis Bacteroides uniformis MIC90 128.0 ug.mL-1 10.1128/aac.00355-08
Bos taurus Progesterone receptor IC50 nan None None
Bos taurus Progesterone receptor Ki nan None None
Cavia porcellus Leukotriene C4 synthase IC50 nan None None
Cavia porcellus Leukotriene C4 synthase Ki nan None None
Cavia porcellus Serotonin 4 (5-HT4) receptor IC50 nan None None
Cavia porcellus Serotonin 4 (5-HT4) receptor Ki nan None None
Citrobacter freundii Citrobacter freundii MIC 512.0 ug.mL-1 10.1128/aac.01337-07
Clostridium paraputrificum Clostridium paraputrificum Activity 0.0 % 10.1128/aac.00355-08
Clostridium paraputrificum Clostridium paraputrificum Activity 89.0 % 10.1128/aac.00355-08
Clostridium paraputrificum Clostridium paraputrificum MIC 0.12 ug.mL-1 10.1128/aac.00355-08
Clostridium paraputrificum Clostridium paraputrificum MIC50 1.0 ug.mL-1 10.1128/aac.00355-08
Clostridium paraputrificum Clostridium paraputrificum MIC90 16.0 ug.mL-1 10.1128/aac.00355-08
Clostridium perfringens Clostridium perfringens Activity 0.0 % 10.1128/aac.00355-08
Clostridium perfringens Clostridium perfringens Activity 89.0 % 10.1128/aac.00355-08
Clostridium perfringens Clostridium perfringens MIC 0.12 ug.mL-1 10.1128/aac.00355-08
Clostridium perfringens Clostridium perfringens MIC50 1.0 ug.mL-1 10.1128/aac.00355-08
Clostridium perfringens Clostridium perfringens MIC90 16.0 ug.mL-1 10.1128/aac.00355-08
Clostridium septicum Clostridium septicum Activity 0.0 % 10.1128/aac.00355-08
Clostridium septicum Clostridium septicum Activity 89.0 % 10.1128/aac.00355-08
Clostridium septicum Clostridium septicum MIC 0.12 ug.mL-1 10.1128/aac.00355-08
Clostridium septicum Clostridium septicum MIC50 1.0 ug.mL-1 10.1128/aac.00355-08
Clostridium septicum Clostridium septicum MIC90 16.0 ug.mL-1 10.1128/aac.00355-08
Clostridium tertium Clostridium tertium Activity 0.0 % 10.1128/aac.00355-08
Clostridium tertium Clostridium tertium Activity 89.0 % 10.1128/aac.00355-08
Clostridium tertium Clostridium tertium MIC 0.12 ug.mL-1 10.1128/aac.00355-08
Clostridium tertium Clostridium tertium MIC50 1.0 ug.mL-1 10.1128/aac.00355-08
Clostridium tertium Clostridium tertium MIC90 16.0 ug.mL-1 10.1128/aac.00355-08
Escherichia coli Escherichia coli MIC 0.05 ug.mL-1 10.1016/j.ejmech.2012.03.008
Escherichia coli Escherichia coli MIC 0.25 ug.mL-1 10.1128/aac.01337-07
Escherichia coli Escherichia coli MIC 0.39 ug.mL-1 10.1016/j.bmcl.2018.07.018
Escherichia coli Escherichia coli MIC 0.5 ug.mL-1 10.1128/aac.00227-08
Escherichia coli Escherichia coli MIC 0.5 ug.mL-1 10.1128/aac.01337-07
Escherichia coli Escherichia coli MIC 0.78 ug.mL-1 10.1016/j.bmcl.2018.07.018
Escherichia coli Escherichia coli MIC 1.0 ug.mL-1 10.1128/aac.00227-08
Escherichia coli Escherichia coli MIC 1.56 ug.mL-1 10.1016/j.bmcl.2018.07.018
Escherichia coli Escherichia coli MIC 6.25 ug.mL-1 10.1016/j.bmcl.2018.07.018
Escherichia coli Escherichia coli MIC 12.5 ug.mL-1 10.1016/j.bmcl.2018.07.018
Escherichia coli Escherichia coli MIC 512.0 ug.mL-1 10.1128/aac.01337-07
Escherichia coli Escherichia coli Ratio 1.0 None 10.1016/j.ejmech.2012.03.008
Escherichia coli Escherichia coli Ratio 2.0 None 10.1016/j.ejmech.2012.03.008
Finegoldia magna Finegoldia magna Activity 0.0 % 10.1128/aac.00355-08
Finegoldia magna Finegoldia magna Activity 97.0 % 10.1128/aac.00355-08
Finegoldia magna Finegoldia magna MIC 0.03 ug.mL-1 10.1128/aac.00355-08
Finegoldia magna Finegoldia magna MIC50 0.5 ug.mL-1 10.1128/aac.00355-08
Finegoldia magna Finegoldia magna MIC90 8.0 ug.mL-1 10.1128/aac.00355-08
Fusobacterium mortiferum Fusobacterium mortiferum Activity 0.0 % 10.1128/aac.00355-08
Fusobacterium mortiferum Fusobacterium mortiferum Activity 100.0 % 10.1128/aac.00355-08
Fusobacterium mortiferum Fusobacterium mortiferum MIC 0.06 ug.mL-1 10.1128/aac.00355-08
Fusobacterium mortiferum Fusobacterium mortiferum MIC50 1.0 ug.mL-1 10.1128/aac.00355-08
Fusobacterium mortiferum Fusobacterium mortiferum MIC90 2.0 ug.mL-1 10.1128/aac.00355-08
Fusobacterium necrophorum Fusobacterium necrophorum Activity 0.0 % 10.1128/aac.00355-08
Fusobacterium necrophorum Fusobacterium necrophorum Activity 100.0 % 10.1128/aac.00355-08
Fusobacterium necrophorum Fusobacterium necrophorum MIC 0.06 ug.mL-1 10.1128/aac.00355-08
Fusobacterium necrophorum Fusobacterium necrophorum MIC50 1.0 ug.mL-1 10.1128/aac.00355-08
Fusobacterium necrophorum Fusobacterium necrophorum MIC90 2.0 ug.mL-1 10.1128/aac.00355-08
Fusobacterium nucleatum Fusobacterium nucleatum Activity 0.0 % 10.1128/aac.00355-08
Fusobacterium nucleatum Fusobacterium nucleatum Activity 100.0 % 10.1128/aac.00355-08
Fusobacterium nucleatum Fusobacterium nucleatum MIC 0.06 ug.mL-1 10.1128/aac.00355-08
Fusobacterium nucleatum Fusobacterium nucleatum MIC50 1.0 ug.mL-1 10.1128/aac.00355-08
Fusobacterium nucleatum Fusobacterium nucleatum MIC90 2.0 ug.mL-1 10.1128/aac.00355-08
Fusobacterium varium Fusobacterium varium Activity 0.0 % 10.1128/aac.00355-08
Fusobacterium varium Fusobacterium varium Activity 100.0 % 10.1128/aac.00355-08
Fusobacterium varium Fusobacterium varium MIC 0.06 ug.mL-1 10.1128/aac.00355-08
Fusobacterium varium Fusobacterium varium MIC50 1.0 ug.mL-1 10.1128/aac.00355-08
Fusobacterium varium Fusobacterium varium MIC90 2.0 ug.mL-1 10.1128/aac.00355-08
Homo sapiens Acetylcholinesterase AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Acetylcholinesterase IC50 nan None None
Homo sapiens Acetylcholinesterase Ki nan None None
Homo sapiens Adenosine A1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A1 receptor IC50 nan None None
Homo sapiens Adenosine A1 receptor Ki nan None None
Homo sapiens Adenosine A2a receptor IC50 nan None None
Homo sapiens Adenosine A2a receptor Ki nan None None
Homo sapiens Adenosine A3 receptor IC50 nan None None
Homo sapiens Adenosine A3 receptor Ki nan None None
Homo sapiens Alpha-1a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1d adrenergic receptor IC50 nan None None
Homo sapiens Alpha-1d adrenergic receptor Ki nan None None
Homo sapiens Alpha-2a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor IC50 nan None None
Homo sapiens Alpha-2a adrenergic receptor Ki nan None None
Homo sapiens Alpha-2b adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2b adrenergic receptor IC50 nan None None
Homo sapiens Alpha-2b adrenergic receptor Ki nan None None
Homo sapiens Alpha-2c adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2c adrenergic receptor IC50 nan None None
Homo sapiens Alpha-2c adrenergic receptor Ki nan None None
Homo sapiens Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Angiotensin II type 2 (AT-2) receptor IC50 nan None None
Homo sapiens Angiotensin II type 2 (AT-2) receptor Ki nan None None
Homo sapiens Beta-1 adrenergic receptor IC50 nan None None
Homo sapiens Beta-1 adrenergic receptor Ki nan None None
Homo sapiens Beta-2 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor IC50 nan None None
Homo sapiens Beta-2 adrenergic receptor Ki nan None None
Homo sapiens Beta-3 adrenergic receptor IC50 nan None None
Homo sapiens Beta-3 adrenergic receptor Ki nan None None
Homo sapiens Bradykinin B2 receptor IC50 nan None None
Homo sapiens Bradykinin B2 receptor Ki nan None None
Homo sapiens Calcitonin receptor IC50 nan None None
Homo sapiens Calcitonin receptor Ki nan None None
Homo sapiens Canalicular multispecific organic anion transporter 1 Inhibition nan % 10.1124/dmd.111.041731
Homo sapiens Canalicular multispecific organic anion transporter 2 Inhibition nan % 10.1124/dmd.111.041731
Homo sapiens Cannabinoid CB1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cannabinoid CB1 receptor IC50 nan None None
Homo sapiens Cannabinoid CB1 receptor Ki nan None None
Homo sapiens Carbonic anhydrase II IC50 nan None None
Homo sapiens Carbonic anhydrase II Ki nan None None
Homo sapiens Caspase-1 IC50 nan None None
Homo sapiens Caspase-1 Ki nan None None
Homo sapiens Cathepsin G IC50 nan None None
Homo sapiens Cathepsin G Ki nan None None
Homo sapiens C-C chemokine receptor type 2 IC50 nan None None
Homo sapiens C-C chemokine receptor type 2 Ki nan None None
Homo sapiens C-C chemokine receptor type 4 IC50 nan None None
Homo sapiens C-C chemokine receptor type 4 Ki nan None None
Homo sapiens C-C chemokine receptor type 5 IC50 nan None None
Homo sapiens C-C chemokine receptor type 5 Ki nan None None
Homo sapiens Cholecystokinin A receptor IC50 nan None None
Homo sapiens Cholecystokinin A receptor Ki nan None None
Homo sapiens Chromobox protein homolog 1 Potency 56234.1 nM None
Homo sapiens Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-1 IC50 nan None None
Homo sapiens Cyclooxygenase-1 Ki nan None None
Homo sapiens Cyclooxygenase-2 IC50 nan None None
Homo sapiens Cyclooxygenase-2 Ki nan None None
Homo sapiens Cysteinyl leukotriene receptor 1 IC50 nan None None
Homo sapiens Cysteinyl leukotriene receptor 1 Ki nan None None
Homo sapiens Cytochrome P450 1A2 IC50 nan None None
Homo sapiens Cytochrome P450 1A2 Ki nan None None
Homo sapiens Cytochrome P450 2A6 IC50 nan None None
Homo sapiens Cytochrome P450 2A6 Ki nan None None
Homo sapiens Cytochrome P450 2C19 IC50 nan None None
Homo sapiens Cytochrome P450 2C19 Ki nan None None
Homo sapiens Cytochrome P450 2C9 IC50 nan None None
Homo sapiens Cytochrome P450 2C9 Ki nan None None
Homo sapiens Cytochrome P450 2D6 IC50 nan None None
Homo sapiens Cytochrome P450 2D6 Ki nan None None
Homo sapiens Cytochrome P450 2E1 IC50 nan None None
Homo sapiens Cytochrome P450 2E1 Ki nan None None
Homo sapiens Cytochrome P450 3A4 IC50 nan None None
Homo sapiens Cytochrome P450 3A4 Ki nan None None
Homo sapiens Delta opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Delta opioid receptor IC50 nan None None
Homo sapiens Delta opioid receptor Ki nan None None
Homo sapiens Dopamine D1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor IC50 nan None None
Homo sapiens Dopamine D1 receptor Ki nan None None
Homo sapiens Dopamine D2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D2 receptor IC50 nan None None
Homo sapiens Dopamine D2 receptor Ki nan None None
Homo sapiens Dopamine D3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor IC50 nan None None
Homo sapiens Dopamine D3 receptor Ki nan None None
Homo sapiens Dopamine D4 receptor IC50 nan None None
Homo sapiens Dopamine D4 receptor Ki nan None None
Homo sapiens Dopamine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter IC50 nan None None
Homo sapiens Dopamine transporter Ki nan None None
Homo sapiens Endothelin receptor ET-A IC50 nan None None
Homo sapiens Endothelin receptor ET-A Ki nan None None
Homo sapiens Epidermal growth factor receptor erbB1 IC50 nan None None
Homo sapiens Epidermal growth factor receptor erbB1 Ki nan None None
Homo sapiens Estrogen receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha IC50 nan None None
Homo sapiens Estrogen receptor alpha Ki nan None None
Homo sapiens Estrogen receptor beta IC50 nan None None
Homo sapiens Estrogen receptor beta Ki nan None None
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 Glucocorticoid receptor IC50 nan None None
Homo sapiens Glucocorticoid receptor Ki nan None None
Homo sapiens HERG AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens HERG IC50 nan None None
Homo sapiens HERG Ki nan None None
Homo sapiens Histamine H1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H1 receptor IC50 nan None None
Homo sapiens Histamine H1 receptor Ki nan None None
Homo sapiens Histamine H2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H2 receptor IC50 nan None None
Homo sapiens Histamine H2 receptor Ki nan None None
Homo sapiens Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 29934.9 nM None
Homo sapiens HMG-CoA reductase IC50 nan None None
Homo sapiens HMG-CoA reductase Ki nan None None
Homo sapiens Insulin-degrading enzyme IC50 7000.0 nM 10.1016/j.ejmech.2019.06.057
Homo sapiens Insulin-degrading enzyme Inhibition 68.0 % 10.1016/j.ejmech.2019.06.057
Homo sapiens Insulin-degrading enzyme Inhibition 70.0 % 10.1016/j.ejmech.2019.06.057
Homo sapiens Insulin-degrading enzyme Inhibition nan % 10.1016/j.ejmech.2019.06.057
Homo sapiens Interleukin-8 receptor A IC50 nan None None
Homo sapiens Interleukin-8 receptor A Ki nan None None
Homo sapiens Interleukin-8 receptor B IC50 nan None None
Homo sapiens Interleukin-8 receptor B Ki nan None None
Homo sapiens Kappa opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Kappa opioid receptor IC50 nan None None
Homo sapiens Kappa opioid receptor Ki nan None None
Homo sapiens Leukocyte common antigen IC50 nan None None
Homo sapiens Leukocyte common antigen Ki nan None None
Homo sapiens Leukocyte elastase IC50 nan None None
Homo sapiens Leukocyte elastase Ki nan None None
Homo sapiens MAP kinase ERK1 IC50 nan None None
Homo sapiens MAP kinase ERK1 Ki nan None None
Homo sapiens MAP kinase ERK2 IC50 nan None None
Homo sapiens MAP kinase ERK2 Ki nan None None
Homo sapiens MAP kinase p38 alpha IC50 nan None None
Homo sapiens MAP kinase p38 alpha Ki nan None None
Homo sapiens Matrix metalloproteinase-1 IC50 nan None None
Homo sapiens Matrix metalloproteinase-1 Ki nan None None
Homo sapiens Matrix metalloproteinase 9 IC50 nan None None
Homo sapiens Matrix metalloproteinase 9 Ki nan None None
Homo sapiens Melanocortin receptor 3 IC50 nan None None
Homo sapiens Melanocortin receptor 3 Ki nan None None
Homo sapiens Melanocortin receptor 4 IC50 nan None None
Homo sapiens Melanocortin receptor 4 Ki nan None None
Homo sapiens Melanocortin receptor 5 IC50 nan None None
Homo sapiens Melanocortin receptor 5 Ki nan None None
Homo sapiens Monoamine oxidase A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoamine oxidase A IC50 nan None None
Homo sapiens Monoamine oxidase A Ki nan None None
Homo sapiens Multidrug resistance-associated protein 4 Inhibition nan % 10.1124/dmd.111.041731
Homo sapiens Mu opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor IC50 nan None None
Homo sapiens Mu opioid receptor Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M1 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M2 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M3 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M3 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M4 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M4 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M5 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M5 Ki nan None None
Homo sapiens Neurokinin 1 receptor IC50 nan None None
Homo sapiens Neurokinin 1 receptor Ki nan None None
Homo sapiens Neurokinin 2 receptor IC50 nan None None
Homo sapiens Neurokinin 2 receptor Ki nan None None
Homo sapiens Neuropeptide Y receptor type 1 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 1 Ki nan None None
Homo sapiens Neuropeptide Y receptor type 2 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 2 Ki nan None None
Homo sapiens Norepinephrine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter IC50 nan None None
Homo sapiens Norepinephrine transporter Ki nan None None
Homo sapiens Oligopeptide transporter small intestine isoform Ki 28000000.0 nM 10.1016/j.ejpb.2004.07.008
Homo sapiens Oligopeptide transporter small intestine isoform Ki 28000000.0 nM 10.1021/jm048982w
Homo sapiens Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Potency 26854.5 nM None
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 Phosphodiesterase 4D AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 5A IC50 nan None None
Homo sapiens Phosphodiesterase 5A Ki nan None None
Homo sapiens Platelet activating factor receptor IC50 nan None None
Homo sapiens Platelet activating factor receptor Ki nan None None
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Protein kinase C alpha IC50 nan None None
Homo sapiens Protein kinase C alpha Ki nan None None
Homo sapiens Receptor protein-tyrosine kinase erbB-2 IC50 nan None None
Homo sapiens Receptor protein-tyrosine kinase erbB-2 Ki nan None None
Homo sapiens Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform IC50 nan None None
Homo sapiens Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform Ki nan None None
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor IC50 nan None None
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki nan None None
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor IC50 nan None None
Homo sapiens Serotonin 2b (5-HT2b) receptor Ki nan None None
Homo sapiens Serotonin 2c (5-HT2c) receptor IC50 nan None None
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki nan None None
Homo sapiens Serotonin 3a (5-HT3a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 6 (5-HT6) receptor IC50 nan None None
Homo sapiens Serotonin 6 (5-HT6) receptor Ki nan None None
Homo sapiens Serotonin transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter IC50 nan None None
Homo sapiens Serotonin transporter Ki nan None None
Homo sapiens Sigma opioid receptor IC50 nan None None
Homo sapiens Sigma opioid receptor Ki nan None None
Homo sapiens Solute carrier family 15 member 2 Ki 4265795.19 nM 10.1016/j.bmc.2011.06.027
Homo sapiens Solute carrier family 15 member 2 Ki 4300000.0 nM 10.1016/j.bmc.2011.06.027
Homo sapiens Solute carrier family 22 member 8 Inhibition nan % 10.1124/dmd.112.049569
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 Thromboxane-A synthase IC50 nan None None
Homo sapiens Thromboxane-A synthase Ki nan None None
Homo sapiens Tyrosine-protein kinase FYN IC50 nan None None
Homo sapiens Tyrosine-protein kinase FYN Ki nan None None
Homo sapiens Tyrosine-protein kinase LCK IC50 nan None None
Homo sapiens Tyrosine-protein kinase LCK Ki nan None None
Homo sapiens Vascular endothelial growth factor receptor 1 IC50 nan None None
Homo sapiens Vascular endothelial growth factor receptor 1 Ki nan None None
Homo sapiens Vasoactive intestinal polypeptide receptor 1 IC50 nan None None
Homo sapiens Vasoactive intestinal polypeptide receptor 1 Ki nan None None
Homo sapiens Vasopressin V1a receptor IC50 nan None None
Homo sapiens Vasopressin V1a receptor Ki nan None None
Klebsiella pneumoniae Klebsiella pneumoniae MIC 0.39 ug.mL-1 10.1016/j.bmcl.2018.07.018
Klebsiella pneumoniae Klebsiella pneumoniae MIC 0.78 ug.mL-1 10.1016/j.bmcl.2018.07.018
Klebsiella pneumoniae Klebsiella pneumoniae MIC 1.56 ug.mL-1 10.1016/j.bmcl.2018.07.018
Klebsiella pneumoniae Klebsiella pneumoniae MIC 3.13 ug.mL-1 10.1016/j.bmcl.2018.07.018
Listeria monocytogenes Listeria monocytogenes IZ 31.4 mm 10.1128/aac.00503-10
Listeria monocytogenes Listeria monocytogenes IZ 34.2 mm 10.1128/aac.00503-10
Mus musculus Nitric oxide synthase, inducible IC50 nan None None
Mus musculus Nitric oxide synthase, inducible Ki nan None None
Mus musculus Solute carrier family 22 member 6 Inhibition nan % 10.1124/dmd.112.049569
Mus musculus Solute carrier family 22 member 8 Drug uptake nan None 10.1124/dmd.112.049569
Mus musculus Solute carrier family 22 member 8 IC50 105000.0 nM 10.1124/dmd.112.049569
Mus musculus Solute carrier family 22 member 8 Inhibition nan % 10.1124/dmd.112.049569
Oryctolagus cuniculus Angiotensin-converting enzyme IC50 nan None None
Oryctolagus cuniculus Angiotensin-converting enzyme Ki nan None None
Oryctolagus cuniculus Arachidonate 15-lipoxygenase IC50 nan None None
Oryctolagus cuniculus Arachidonate 15-lipoxygenase Ki nan None None
Parvimonas micra Parvimonas micra Activity 0.0 % 10.1128/aac.00355-08
Parvimonas micra Parvimonas micra Activity 97.0 % 10.1128/aac.00355-08
Parvimonas micra Parvimonas micra MIC 0.03 ug.mL-1 10.1128/aac.00355-08
Parvimonas micra Parvimonas micra MIC50 0.5 ug.mL-1 10.1128/aac.00355-08
Parvimonas micra Parvimonas micra MIC90 8.0 ug.mL-1 10.1128/aac.00355-08
Peptoniphilus asaccharolyticus Peptoniphilus asaccharolyticus Activity 0.0 % 10.1128/aac.00355-08
Peptoniphilus asaccharolyticus Peptoniphilus asaccharolyticus Activity 97.0 % 10.1128/aac.00355-08
Peptoniphilus asaccharolyticus Peptoniphilus asaccharolyticus MIC 0.03 ug.mL-1 10.1128/aac.00355-08
Peptoniphilus asaccharolyticus Peptoniphilus asaccharolyticus MIC50 0.5 ug.mL-1 10.1128/aac.00355-08
Peptoniphilus asaccharolyticus Peptoniphilus asaccharolyticus MIC90 8.0 ug.mL-1 10.1128/aac.00355-08
Peptostreptococcus anaerobius Peptostreptococcus anaerobius Activity 0.0 % 10.1128/aac.00355-08
Peptostreptococcus anaerobius Peptostreptococcus anaerobius Activity 97.0 % 10.1128/aac.00355-08
Peptostreptococcus anaerobius Peptostreptococcus anaerobius MIC 0.03 ug.mL-1 10.1128/aac.00355-08
Peptostreptococcus anaerobius Peptostreptococcus anaerobius MIC50 0.5 ug.mL-1 10.1128/aac.00355-08
Peptostreptococcus anaerobius Peptostreptococcus anaerobius MIC90 8.0 ug.mL-1 10.1128/aac.00355-08
Phocaeicola vulgatus Phocaeicola vulgatus Activity 30.0 % 10.1128/aac.00355-08
Phocaeicola vulgatus Phocaeicola vulgatus Activity 44.0 % 10.1128/aac.00355-08
Phocaeicola vulgatus Phocaeicola vulgatus MIC 4.0 ug.mL-1 10.1128/aac.00355-08
Phocaeicola vulgatus Phocaeicola vulgatus MIC50 32.0 ug.mL-1 10.1128/aac.00355-08
Phocaeicola vulgatus Phocaeicola vulgatus MIC90 128.0 ug.mL-1 10.1128/aac.00355-08
Prevotella bivia Prevotella bivia Activity 6.0 % 10.1128/aac.00355-08
Prevotella bivia Prevotella bivia Activity 94.0 % 10.1128/aac.00355-08
Prevotella bivia Prevotella bivia MIC 0.25 ug.mL-1 10.1128/aac.00355-08
Prevotella bivia Prevotella bivia MIC50 2.0 ug.mL-1 10.1128/aac.00355-08
Prevotella bivia Prevotella bivia MIC90 8.0 ug.mL-1 10.1128/aac.00355-08
Prevotella buccae Prevotella buccae Activity 6.0 % 10.1128/aac.00355-08
Prevotella buccae Prevotella buccae Activity 94.0 % 10.1128/aac.00355-08
Prevotella buccae Prevotella buccae MIC 0.25 ug.mL-1 10.1128/aac.00355-08
Prevotella buccae Prevotella buccae MIC50 2.0 ug.mL-1 10.1128/aac.00355-08
Prevotella buccae Prevotella buccae MIC90 8.0 ug.mL-1 10.1128/aac.00355-08
Prevotella intermedia Prevotella intermedia Activity 6.0 % 10.1128/aac.00355-08
Prevotella intermedia Prevotella intermedia Activity 94.0 % 10.1128/aac.00355-08
Prevotella intermedia Prevotella intermedia MIC 0.25 ug.mL-1 10.1128/aac.00355-08
Prevotella intermedia Prevotella intermedia MIC50 2.0 ug.mL-1 10.1128/aac.00355-08
Prevotella intermedia Prevotella intermedia MIC90 8.0 ug.mL-1 10.1128/aac.00355-08
Prevotella melaninogenica Prevotella melaninogenica Activity 6.0 % 10.1128/aac.00355-08
Prevotella melaninogenica Prevotella melaninogenica Activity 94.0 % 10.1128/aac.00355-08
Prevotella melaninogenica Prevotella melaninogenica MIC 0.25 ug.mL-1 10.1128/aac.00355-08
Prevotella melaninogenica Prevotella melaninogenica MIC50 2.0 ug.mL-1 10.1128/aac.00355-08
Prevotella melaninogenica Prevotella melaninogenica MIC90 8.0 ug.mL-1 10.1128/aac.00355-08
Proteus mirabilis Proteus mirabilis MIC 0.39 ug.mL-1 10.1016/j.bmcl.2018.07.018
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 200.0 ug.mL-1 10.1016/j.bmcl.2018.07.018
Rattus norvegicus Aldose reductase IC50 nan None None
Rattus norvegicus Aldose reductase Ki nan None None
Rattus norvegicus Alpha-1a adrenergic receptor IC50 nan None None
Rattus norvegicus Alpha-1a adrenergic receptor Ki nan None None
Rattus norvegicus Alpha-1b adrenergic receptor IC50 nan None None
Rattus norvegicus Alpha-1b adrenergic receptor Ki nan None None
Rattus norvegicus Androgen Receptor IC50 nan None None
Rattus norvegicus Androgen Receptor Ki nan None None
Rattus norvegicus GABA receptor alpha-1 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glycine receptor IC50 nan None None
Rattus norvegicus Glycine receptor Ki nan None None
Rattus norvegicus Insulin receptor IC50 nan None None
Rattus norvegicus Insulin receptor Ki nan None None
Rattus norvegicus Liver Drug uptake 5.1 umol/L 10.1124/dmd.111.042101
Rattus norvegicus Nitric-oxide synthase, brain IC50 nan None None
Rattus norvegicus Nitric-oxide synthase, brain Ki nan None None
Rattus norvegicus Oligopeptide transporter, kidney isoform Ki 4300000.0 nM 10.1016/j.ejpb.2004.07.008
Rattus norvegicus Plasma Fu 0.738 None 10.1124/dmd.111.042101
Rattus norvegicus Serotonin 1a (5-HT1a) receptor IC50 nan None None
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Ki nan None None
Rattus norvegicus Serotonin 1b (5-HT1b) receptor IC50 nan None None
Rattus norvegicus Serotonin 1b (5-HT1b) receptor Ki nan None None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 21192.3 nM None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 26679.5 nM None
Salmonella enterica subsp. enterica serovar Typhimurium Salmonella typhimurium Ratio 1.0 None 10.1016/j.ejmech.2012.03.008
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
Shigella sonnei Shigella sonnei Imax 0.5 ug ml-1 10.1128/aac.00227-08
Veillonella parvula Veillonella parvula MIC 0.25 ug.mL-1 10.1128/aac.00355-08
None ADMET CL 1.5 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET CL 1.8 mL.min-1.kg-1 10.1002/jps.20373
None ADMET CL 3.567 mL.min-1.kg-1 10.1124/dmd.111.042101
None ADMET CL 3.8 mL.min-1.kg-1 10.1002/jps.20373
None ADMET CL 5.3 mL.min-1.kg-1 10.1002/jps.20373
None ADMET CL 6.217 mL.min-1.kg-1 10.1124/dmd.111.042101
None ADMET CL 40.0 mL.min-1.kg-1 10.1002/jps.20373
None ADMET MRT 1.5 hr 10.1124/dmd.108.020479
None ADMET PPB 80.65 % 10.6019/CHEMBL3301361
None ADMET T1/2 1.5 hr 10.1124/dmd.108.020479
None ADMET Vdss 0.13 L.kg-1 10.1124/dmd.108.020479
None ADMET Vdss 0.14 L.kg-1 10.1002/jps.20373
None ADMET Vdss 0.24 L.kg-1 10.1002/jps.20373
None ADMET Vdss 0.49 mL/min/kg 10.1002/jps.20373
None Hepatocyte Drug uptake 11.4 umol/L 10.1124/dmd.111.042101
None Hepatotoxicity Alkaline Phosphatase Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity Alkaline Phosphatase Increase - Index Value 0.1 None 10.2174/1570163043334794
None Hepatotoxicity Alkaline Phosphatase Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Hepatotoxicity Composite Activity - Active 0.0 None 10.2174/1570163043334794
None Hepatotoxicity Composite Activity - Marginal 0.0 None 10.2174/1570163043334794
None Hepatotoxicity Composite Activity - Score nan None 10.2174/1570163043334794
None Hepatotoxicity GGT Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity GGT Increase - Index Value 0.0 None 10.2174/1570163043334794
None Hepatotoxicity GGT Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Hepatotoxicity LDH Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity LDH Increase - Index Value 25.5 None 10.2174/1570163043334794
None Hepatotoxicity LDH Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Hepatotoxicity SGOT Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity SGOT Increase - Index Value 0.0 None 10.2174/1570163043334794
None Hepatotoxicity SGOT Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Hepatotoxicity SGPT Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity SGPT Increase - Index Value 0.0 None 10.2174/1570163043334794
None Hepatotoxicity SGPT Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None NON-PROTEIN TARGET Fu 0.15 None 10.1124/dmd.108.020479
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) 5.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 9.1 % 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 No relevant target pKa_A1 3.37 None 10.6019/CHEMBL3301361
None No relevant target pKa_A2 10.17 None 10.6019/CHEMBL3301361
None Unchecked Hepatotoxicity (acute) 0.0 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) 0.0 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) 0.0 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) 0.0 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 IC50 nan None None
None Unchecked Ki nan None None

Metabolism Information