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rifabutin

AlkaPlorer ID: AK007314

Synonym: 'Rifabutin', '4-Deoxo-3,4-(2-spiro(N-isobutyl-4-piperidyl)-2,5-dihydro-1H-imidazo)-rifamycin S', '4-N-isobutylspiropiperidylrifamycin S', "1,4-Dihydro-1-deoxy-1',4-didehydro-5'-(2-methylpropyl)-1-oxorifamycin XIV", 'RIFABUTIN', 'Mycobutin (TN)'

IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate

Structure

SMILES: CO[C@H]1/C=C/O[C@@]2(C)OC3=C(C)C(O)=C4C(=O)C(=C5NC6(CCN(CC(C)C)CC6)N=C5C4=C3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C

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InChI: InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1

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InChIKey: ATEBXHFBFRCZMA-VXTBVIBXSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
None None Streptomycetaceae Kitasatosporales Actinomycetes Actinomycetota None Bacteria

Properties Information

Molecule Weight: 847.0190000000003

TPSA？: 205.54999999999995

MolLogP？: 4.615720000000004

Number of H-Donors: 5

Number of H-Acceptors: 14

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii Acinetobacter baumannii MIC 0.00025 ug.mL-1 10.1016/j.ejmech.2022.114515
Acinetobacter baumannii Acinetobacter baumannii MIC 0.002 ug.mL-1 10.1016/j.ejmech.2022.114515
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
Chlorocebus sabaeus Vero IC50 46600.0 nM 10.1016/j.bmc.2008.12.006
Clostridioides difficile Clostridioides difficile MIC 0.0001 ug.mL-1 10.1021/acs.jmedchem.1c02045
Helicobacter pylori Helicobacter pylori MIC 0.001 ug.mL-1 10.1021/acs.jmedchem.1c02045
Helicobacter pylori Helicobacter pylori MIC 0.002 ug.mL-1 10.1021/acs.jmedchem.1c02045
Helicobacter pylori Helicobacter pylori MIC 1.0 ug.mL-1 10.1021/acs.jmedchem.1c02045
Helicobacter pylori Helicobacter pylori MIC 2.0 ug.mL-1 10.1021/acs.jmedchem.1c02045
Helicobacter pylori Helicobacter pylori MIC 16.0 ug.mL-1 10.1021/acs.jmedchem.1c02045
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 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 AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 IC50 nan None None
Homo sapiens Alpha-2b adrenergic receptor Ki nan None None
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 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 Bile salt export pump IC50 26700.0 nM 10.1002/hep.27206
Homo sapiens Bile salt export pump IC50 26700.0 nM 10.1093/toxsci/kfq269
Homo sapiens Bile salt export pump IC50 26700.0 nM 10.1093/toxsci/kft176
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 IC50 49800.0 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 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 Cyclooxygenase-1 AC50 17447.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-1 AC50 17683.6 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 Activity nan None None
Homo sapiens Cytochrome P450 3A4 IC50 nan None None
Homo sapiens Cytochrome P450 3A4 Ki nan None None
Homo sapiens Cytochrome P450 3A4 Log 1/Km -1.037 None 10.1016/j.bmcl.2005.06.015
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 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 IC50 nan None None
Homo sapiens Histamine H1 receptor Ki nan None None
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 HMG-CoA reductase IC50 nan None None
Homo sapiens HMG-CoA reductase Ki nan None None
Homo sapiens Homo sapiens Activity 0.0 % 10.1128/aac.00724-07
Homo sapiens Homo sapiens Activity 1.0 % 10.1128/aac.00724-07
Homo sapiens Homo sapiens Activity 2.0 % 10.1128/aac.00724-07
Homo sapiens Homo sapiens Activity 3.0 % 10.1128/aac.00724-07
Homo sapiens Homo sapiens Activity 4.0 % 10.1128/aac.00724-07
Homo sapiens Homo sapiens Activity 5.0 % 10.1128/aac.00724-07
Homo sapiens Homo sapiens Activity 6.0 % 10.1128/aac.00724-07
Homo sapiens Homo sapiens Activity 7.0 % 10.1128/aac.00724-07
Homo sapiens Homo sapiens Activity 9.0 % 10.1128/aac.00724-07
Homo sapiens Homo sapiens Activity 12.0 % 10.1128/aac.00724-07
Homo sapiens Homo sapiens Activity 35.0 % 10.1128/aac.00724-07
Homo sapiens Homo sapiens Activity 45.0 % 10.1128/aac.00724-07
Homo sapiens Homo sapiens Activity 50.0 % 10.1128/aac.00724-07
Homo sapiens Homo sapiens Activity 55.0 % 10.1128/aac.00724-07
Homo sapiens Homo sapiens Activity 59.0 % 10.1128/aac.00724-07
Homo sapiens Homo sapiens Activity nan None 10.1002/hep.27206
Homo sapiens Homo sapiens AUC 411.0 ng.hr.mL-1 10.1128/aac.00724-07
Homo sapiens Homo sapiens AUC 2059.11 ng.hr.mL-1 10.1093/toxsci/kft176
Homo sapiens Homo sapiens AUC 4600.0 ng.hr.mL-1 10.1128/aac.00724-07
Homo sapiens Homo sapiens AUC 5810.0 ng.hr.mL-1 10.1128/aac.00724-07
Homo sapiens Homo sapiens AUC 6110.0 ng.hr.mL-1 10.1128/aac.00724-07
Homo sapiens Homo sapiens AUC 7740.0 ng.hr.mL-1 10.1128/aac.00724-07
Homo sapiens Homo sapiens AUC 12700.0 ng.hr.mL-1 10.1128/aac.00724-07
Homo sapiens Homo sapiens AUC 47100.0 ng.hr.mL-1 10.1128/aac.00724-07
Homo sapiens Homo sapiens CL 2.0 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL 2.4 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL 2.4 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL_renal 0.4 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL_renal 0.4 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens Cmax 28.33 nM 10.1128/aac.00724-07
Homo sapiens Homo sapiens Cmax 164.1 nM 10.1128/aac.00724-07
Homo sapiens Homo sapiens Cmax 316.4 nM 10.1128/aac.00724-07
Homo sapiens Homo sapiens Cmax 369.53 nM 10.1128/aac.00724-07
Homo sapiens Homo sapiens Cmax 684.9 nM 10.1002/hep.27206
Homo sapiens Homo sapiens Cmax 8606.64 nM 10.1128/aac.00724-07
Homo sapiens Homo sapiens Cp 0.009 ug ml-1 10.1128/aac.00724-07
Homo sapiens Homo sapiens Cp 0.096 ug ml-1 10.1128/aac.00724-07
Homo sapiens Homo sapiens Cp 0.121 ug ml-1 10.1128/aac.00724-07
Homo sapiens Homo sapiens Cp 0.127 ug ml-1 10.1128/aac.00724-07
Homo sapiens Homo sapiens Css 0.101 uM 10.1093/toxsci/kft176
Homo sapiens Homo sapiens Ctau 2.32 ug ml-1 10.1128/aac.00724-07
Homo sapiens Homo sapiens DILI_Concern nan None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens DILI_severity_class 5.0 None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens F 53.0 % 10.1021/jm400887j
Homo sapiens Homo sapiens Fa 0.53 None 10.1021/jm901371v
Homo sapiens Homo sapiens F_fraction 0.2 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fg 0.41 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fh 0.91 None 10.1021/jm901371v
Homo sapiens Homo sapiens Vdss 9.3 L.kg-1 10.1021/jm901371v
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 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 IC50 15900.0 nM 10.1093/toxsci/kft176
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 29094.4 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 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 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 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 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 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 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 THP-1 Cmax 1.38 ug/10^6 cells 10.1128/aac.00153-08
Homo sapiens THP-1 Cmax 2.03 ug/10^6 cells 10.1128/aac.00153-08
Homo sapiens THP-1 Kel 0.005 /hr 10.1128/aac.00153-08
Homo sapiens THP-1 Kel 0.06 /hr 10.1128/aac.00153-08
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 Tyrosyl-DNA phosphodiesterase 1 Potency 16788.9 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 33498.3 nM 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 Vascular endothelial growth factor receptor 2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
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
Mus musculus Mus musculus CL 1.02 ml/hr 10.1128/aac.00153-08
Mus musculus Mus musculus CL 11.68 ml/hr 10.1128/aac.00153-08
Mus musculus Mus musculus Vz 29.52 ml 10.1128/aac.00153-08
Mus musculus Mus musculus Vz 2308.84 ml 10.1128/aac.00153-08
Mus musculus Nitric oxide synthase, inducible IC50 nan None None
Mus musculus Nitric oxide synthase, inducible Ki nan None None
Mus musculus Plasma Cmax 1877.17 nM 10.1128/aac.00153-08
Mus musculus Plasma Cmax 4096.72 nM 10.1128/aac.00153-08
Mus musculus Serum AUC 90820.0 ng.hr.mL-1 10.1128/aac.00153-08
Mus musculus Serum AUC 109350.0 ng.hr.mL-1 10.1128/aac.00153-08
Mus musculus Serum T1/2 20.18 hr 10.1128/aac.00153-08
Mus musculus Serum T1/2 119.49 hr 10.1128/aac.00153-08
Mycobacterium avium Mycobacterium avium Activity 20.0 % 10.1016/j.bmcl.2006.08.090
Mycobacterium avium Mycobacterium avium Inhibition 99.0 % 10.1016/j.bmc.2008.12.006
Mycobacterium avium Mycobacterium avium MIC 0.06 ug.mL-1 10.1016/j.ejmech.2014.08.066
Mycobacterium kansasii Mycobacterium kansasii Activity 100.0 % 10.1016/j.bmcl.2006.08.090
Mycobacterium leprae Mycobacterium leprae Activity 0.0 pg 10.1016/j.bmc.2019.04.032
Mycobacterium leprae Mycobacterium leprae Activity 0.0 pmol 10.1016/j.bmc.2019.04.032
Mycobacterium leprae Mycobacterium leprae Activity 0.049 pg 10.1016/j.bmc.2019.04.032
Mycobacterium leprae Mycobacterium leprae Activity 0.49 pmol 10.1016/j.bmc.2019.04.032
Mycobacterium leprae Mycobacterium leprae Activity 0.65 pmol 10.1016/j.bmc.2019.04.032
Mycobacterium leprae Mycobacterium leprae Activity 9.0 % 10.1016/j.bmc.2019.04.032
Mycobacterium leprae Mycobacterium leprae Activity 21.0 % 10.1016/j.bmc.2019.04.032
Mycobacterium leprae Mycobacterium leprae Activity 72.0 % 10.1016/j.bmc.2019.04.032
Mycobacterium leprae Mycobacterium leprae Activity 77.0 % 10.1016/j.bmc.2019.04.032
Mycobacterium leprae Mycobacterium leprae Activity 83.0 % 10.1016/j.bmc.2019.04.032
Mycobacterium leprae Mycobacterium leprae Activity 89.0 % 10.1016/j.bmc.2019.04.032
Mycobacterium leprae Mycobacterium leprae Activity 94.0 % 10.1016/j.bmc.2019.04.032
Mycobacterium leprae Mycobacterium leprae Activity 98.0 % 10.1016/j.bmc.2019.04.032
Mycobacterium leprae Mycobacterium leprae Activity 101.0 % 10.1016/j.bmc.2019.04.032
Mycobacterium leprae Mycobacterium leprae Activity 127.0 pg 10.1016/j.bmc.2019.04.032
Mycobacterium leprae Mycobacterium leprae Activity 192.0 pg 10.1016/j.bmc.2019.04.032
Mycobacterium leprae Mycobacterium leprae Inhibition 84.0 % 10.1016/j.bmc.2019.04.032
Mycobacterium leprae Mycobacterium leprae Inhibition 96.0 % 10.1016/j.bmc.2019.04.032
Mycobacterium tuberculosis Mycobacterium tuberculosis Activity nan None 10.1016/j.bmc.2008.12.006
Mycobacterium tuberculosis Mycobacterium tuberculosis MBC 0.05 uM 10.1016/j.bmc.2008.12.006
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 0.013 ug.mL-1 10.1016/j.bmc.2008.12.006
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 0.015 ug.mL-1 10.1016/j.ejmech.2014.08.066
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 0.015 ug.mL-1 10.1016/j.ejmech.2017.06.005
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 0.02 ug.mL-1 10.1016/j.bmcl.2006.08.090
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 0.05 ug.mL-1 10.1016/j.ejmech.2009.04.002
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 0.06 ug.mL-1 10.1016/j.ejmech.2011.10.041
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 0.12 ug.mL-1 10.1016/j.ejmech.2011.10.041
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 0.25 ug.mL-1 10.1016/j.ejmech.2011.10.041
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 1.0 ug.mL-1 10.1016/j.ejmech.2011.10.041
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 2.0 ug.mL-1 10.1016/j.ejmech.2011.10.041
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 5.0 ug.mL-1 10.1016/j.bmcl.2006.08.090
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 10.0 ug.mL-1 10.1016/j.bmc.2008.12.006
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 80.0 nM 10.1016/j.bmc.2008.12.006
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 500.0 nM 10.1128/aac.00055-06
Mycobacterium tuberculosis variant bovis Mycobacterium tuberculosis variant bovis MIC 0.016 ug.mL-1 10.1128/aac.01302-08
Mycobacterium tuberculosis variant bovis Mycobacterium tuberculosis variant bovis MIC 0.063 ug.mL-1 10.1128/aac.01302-08
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
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 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 IC50 nan None 10.1002/hep.27206
Rattus norvegicus Nitric-oxide synthase, brain IC50 nan None None
Rattus norvegicus Nitric-oxide synthase, brain Ki nan None None
Rattus norvegicus Plasma Fu 0.29 None 10.1021/jm901371v
Rattus norvegicus Rattus norvegicus ALB 38500.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 42000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 42200.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 43300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 43700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 44300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 310.5 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 319.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 350.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 373.17 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 375.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 378.5 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 49.17 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 54.17 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 54.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 65.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 80.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 114.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 78.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 81.83 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 82.17 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 96.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 113.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 198.5 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BASO 0.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BASOLE 0.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 1.8 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 2.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 4.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 6.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 130.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 140.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 150.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 166.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 190.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 96.33 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 97.5 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 99.0 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 99.17 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 102.33 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 103.0 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 710.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 711.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 813.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 843.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 1040.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 1486.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 217.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 258.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 273.5 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 352.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 380.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 397.5 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 24500000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 24670000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 25670000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 30330000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 31000000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 34330000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 1.8 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 2.1 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 2.2 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 3.5 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 0.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 23.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 245.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOSLE 0.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOSLE 0.17 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOSLE 1.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1205.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1418.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1426.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1546.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1580.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1600.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 35.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 35.28 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 36.1 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 36.57 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 38.2 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 40.53 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 139000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 142200.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 142700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 143300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 152500.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 158700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 153.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 154.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 179.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 212.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 259.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 645.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 9.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 9.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 10.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 10.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 11.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 12.5 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 10855.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 11388.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 11965.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 12269.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 14943.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 18853.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 77.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 79.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 89.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 90.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 91.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 93.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 24.13 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 24.5 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 24.67 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 25.02 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 25.2 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 26.5 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 388500.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 391700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 397000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 397700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 399000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 404300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 61.45 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 61.6 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 61.82 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 63.37 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 63.52 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 66.67 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 0.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 32.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 160.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 248.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 273.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 420.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 0.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 0.17 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 1.17 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 1.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 2.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 2.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 6.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 7.17 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 8.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 9.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 19.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 20.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 970.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 1084.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 1111.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 1720.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 2639.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 2847.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 110.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 113.8 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 116.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 123.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 128.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 128.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1189000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1196500.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1207330.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1250830.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1274000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1375670.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 5.77 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 5.97 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.31 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.38 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 7.08 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 7.13 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 56500.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 57700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 60000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 61000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 63000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5430000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5530000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5710000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5760000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 6240000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 6580000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBCNUC 0.0 /100WBC 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBCNUC 0.33 /100WBC 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBCNUC 0.67 /100WBC 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 142.22 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 142.7 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 142.75 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 144.7 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 145.43 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 145.97 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Tissue Severity Score nan None 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 13.5 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 15.5 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 16.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 16.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 17.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 19.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 11970.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 13400.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 14300.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 15230.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 16080.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 21070.0 cells.uL-1 10.6019/CHEMBL3885881
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
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 index 0.5969 None 10.1101/2020.04.03.023846
Staphylococcus aureus Staphylococcus aureus ED50 0.1 mg.kg-1 10.1016/j.bmcl.2006.12.026
Staphylococcus aureus Staphylococcus aureus ED50 0.6 mg.kg-1 10.1016/j.bmcl.2006.12.026
Staphylococcus aureus Staphylococcus aureus MIC 0.016 ug.mL-1 10.1016/j.ejmech.2022.114515
Staphylococcus aureus Staphylococcus aureus MIC 0.03 ug.mL-1 10.1016/j.ejmech.2022.114515
Staphylococcus aureus Staphylococcus aureus MIC 0.03 ug.mL-1 10.1021/acs.jmedchem.1c02045
Staphylococcus aureus Staphylococcus aureus MIC 0.031 ug.mL-1 10.1016/j.bmcl.2006.12.026
Staphylococcus aureus Staphylococcus aureus MIC 15.6 ug.mL-1 10.1016/j.bmcl.2006.12.026
Staphylococcus aureus Staphylococcus aureus MIC 62.5 ug.mL-1 10.1016/j.bmcl.2006.12.026
None ADMET AUC 6600.0 ng.hr.mL-1 10.1016/j.ejmech.2022.114515
None ADMET CL 2.4 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET CL 80.0 mL.min-1.kg-1 10.1021/jm000407e
None ADMET Cmax 0.32 ug 10.1128/aac.00153-08
None ADMET Cmax 1.65 ug 10.1128/aac.00153-08
None ADMET Cmax 2597.34 nM 10.1016/j.ejmech.2022.114515
None ADMET Cp 0.0 ug ml-1 10.1016/j.bmc.2019.04.032
None ADMET Cp 0.052 ug ml-1 10.1016/j.bmc.2019.04.032
None ADMET Cp 0.09 ug ml-1 10.1016/j.bmc.2019.04.032
None ADMET Cp 0.38 ug ml-1 10.1016/j.bmc.2019.04.032
None ADMET Cp 0.45 ug ml-1 10.1016/j.bmc.2019.04.032
None ADMET Cp 0.51 ug ml-1 10.1016/j.bmc.2019.04.032
None ADMET F 20.0 % 10.1016/j.ejmech.2016.07.068
None ADMET LambdaZ 3.4 hr 10.1016/j.ejmech.2022.114515
None ADMET MRT 65.0 hr 10.1124/dmd.108.020479
None ADMET T1/2 37.0 hr 10.1124/dmd.108.020479
None ADMET T1/2 45.0 hr 10.1021/jm000407e
None ADMET Vd 266.0 L.kg-1 10.1021/jm000407e
None ADMET Vdss 9.3 L.kg-1 10.1124/dmd.108.020479
None Hepatotoxicity Alkaline Phosphatase Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity Alkaline Phosphatase Increase - Index Value 15.9 None 10.2174/1570163043334794
None Hepatotoxicity Alkaline Phosphatase Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Hepatotoxicity Composite Activity - Active 4.0 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 18.5 None 10.2174/1570163043334794
None Hepatotoxicity GGT Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx1000865
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx900326k
None Hepatotoxicity Hepatotoxicity nan None 10.1124/dmd.110.035113
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 LDH Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity LDH Increase - Index Value 5.3 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 31.8 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 31.8 None 10.2174/1570163043334794
None Hepatotoxicity SGPT Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Lipid bilayer Kq 19.0 /M/s 10.1021/jm301116j
None Lipid bilayer Kq 26.0 /M/s 10.1021/jm301116j
None Lipid bilayer Kq 27.0 /M/s 10.1021/jm301116j
None Lipid bilayer Kq 29.0 /M/s 10.1021/jm301116j
None Lipid bilayer Tm 24.2 degrees C 10.1021/jm301116j
None Lipid bilayer Tm 24.4 degrees C 10.1021/jm301116j
None Lipid bilayer Tm 24.5 degrees C 10.1021/jm301116j
None NON-PROTEIN TARGET Fu 0.29 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) 6.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 7.1 % 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 KSV 76.0 /M 10.1021/jm301116j
None No relevant target KSV 121.0 /M 10.1021/jm301116j
None No relevant target KSV 132.0 /M 10.1021/jm301116j
None No relevant target KSV 156.0 /M 10.1021/jm301116j
None No relevant target KSV 165.0 /M 10.1021/jm301116j
None No relevant target KSV 167.0 /M 10.1021/jm301116j
None No relevant target KSV 181.0 /M 10.1021/jm301116j
None No relevant target KSV 216.0 /M 10.1021/jm301116j
None No relevant target LogD 3.0 None 10.1021/jm301116j
None No relevant target LogD 3.6 None 10.1021/jm301116j
None No relevant target Solubility 200.0 ug.mL-1 10.1016/j.ejmech.2022.114515
None No relevant target Solubility 17700.0 ug.mL-1 10.1016/j.ejmech.2022.114515
None Unchecked Ac50 1.995 uM None
None Unchecked Ac50 14.13 uM None
None Unchecked Ac50 15.85 uM None
None Unchecked AC50 1995.3 nM None
None Unchecked AC50 14125.4 nM None
None Unchecked AC50 15850.0 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) 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) 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 IC50 nan None None
None Unchecked Ki nan None None
None Unchecked Potency 12589.3 nM None
None Unchecked Potency 35481.3 nM None
None Unchecked Ratio 0.002 None 10.1093/toxsci/kft176
None Unchecked Ratio 0.004 None 10.1093/toxsci/kft176
None Unchecked Ratio 0.006 None 10.1093/toxsci/kft176
None Unchecked Selectivity ratio 582.0 None 10.1016/j.bmc.2008.12.006

Metabolism Information