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Tacrolimus

AlkaPlorer ID: AK002374

Synonym: None

IUPAC Name: (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

Structure

SMILES: C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC

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InChI: InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1

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InChIKey: QJJXYPPXXYFBGM-LFZNUXCKSA-N

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Properties Information

Molecule Weight: 804.0310000000001

TPSA？: 178.35999999999996

MolLogP？: 4.639000000000004

Number of H-Donors: 3

Number of H-Acceptors: 12

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Aspergillus fumigatus Aspergillus fumigatus Activity nan None 10.1128/aac.01394-06
Aspergillus fumigatus Aspergillus fumigatus IC50 0.015 ug.mL-1 10.1021/acs.jnatprod.9b00144
Aspergillus fumigatus Aspergillus fumigatus MEC 0.001 ug ml-1 10.1128/aac.01154-08
Aspergillus fumigatus Aspergillus fumigatus MEC 0.01 ug ml-1 10.1128/aac.01154-08
Aspergillus fumigatus Aspergillus fumigatus MEC 0.02 ug ml-1 10.1128/aac.01154-08
Aspergillus fumigatus Aspergillus fumigatus MEC 80.0 ug ml-1 10.1128/aac.01154-08
Aspergillus fumigatus Aspergillus fumigatus MIC 0.025 ug.mL-1 10.1016/j.bmcl.2017.04.004
Aspergillus fumigatus Aspergillus fumigatus RFU 2.909 None 10.1128/aac.01394-06
Bos taurus Progesterone receptor IC50 nan None None
Bos taurus Progesterone receptor Ki nan None None
Candida albicans Candida albicans IC50 0.005 ug.mL-1 10.1021/acs.jnatprod.9b00144
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 76 IC50 100000.0 nM 10.1016/j.bmcl.2017.04.004
Cryptococcus neoformans Cryptococcus neoformans FICI 0.38 None 10.1021/acs.jnatprod.9b00144
Cryptococcus neoformans Cryptococcus neoformans IC50 0.001 ug.mL-1 10.1021/acs.jnatprod.9b00144
Cryptococcus neoformans Cryptococcus neoformans MIC 0.01 ug.mL-1 10.1016/j.bmcl.2017.04.004
Cryptococcus neoformans Cryptococcus neoformans MIC 0.01 ug.mL-1 10.1021/acs.jmedchem.7b01413
Equus caballus Ferritin light chain Potency 15848.9 nM None
Equus caballus Ferritin light chain Potency 31622.8 nM None
Gallus gallus Gallus gallus ED50 0.5 nM 10.1021/jm980307x
Gallus gallus Serine-threonine protein phosphatase 2A regulatory subunit IC50 nan None 10.1021/jm010066k
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 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A2a receptor IC50 nan None None
Homo sapiens Adenosine A2a receptor Ki nan None None
Homo sapiens Adenosine A3 receptor AC50 10999.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 27230.1 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 10000.0 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-1d adrenergic receptor IC50 nan None None
Homo sapiens Alpha-1d adrenergic receptor Ki nan None None
Homo sapiens Alpha-2a adrenergic receptor AC50 7200.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 10000.0 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 10000.0 nM 10.1038/s41467-023-40064-9
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 10000.0 nM 10.1038/s41467-023-40064-9
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 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 ATP-binding cassette sub-family G member 2 IC50 3300.0 nM 10.1016/j.ejmech.2022.114346
Homo sapiens Beta-1 adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-1 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 10000.0 nM 10.1038/s41467-023-40064-9
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 AC50 12200.0 nM 10.1038/s41467-023-40064-9
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 AC50 10999.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile salt export pump IC50 7180.0 nM 10.1093/toxsci/kft176
Homo sapiens Bradykinin B1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bradykinin B2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 40300.0 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 AC50 10000.0 nM 10.1038/s41467-023-40064-9
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 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cholecystokinin A receptor IC50 nan None None
Homo sapiens Cholecystokinin A receptor Ki nan None None
Homo sapiens Cholecystokinin B receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Corticotropin releasing factor receptor 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Corticotropin releasing factor receptor 2 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 AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 FC 1.3 None 10.1016/j.bmcl.2016.06.088
Homo sapiens Cytochrome P450 2C9 IC50 nan None None
Homo sapiens Cytochrome P450 2C9 Ki nan None None
Homo sapiens Cytochrome P450 2D6 FC 2.2 None 10.1016/j.bmcl.2016.06.088
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 3A IC50 740.0 nM 10.1124/dmd.111.043018
Homo sapiens Cytochrome P450 3A IC50 940.0 nM 10.1124/dmd.111.043018
Homo sapiens Cytochrome P450 3A Ki 360.0 nM 10.1124/dmd.111.043018
Homo sapiens Cytochrome P450 3A Ki 610.0 nM 10.1124/dmd.111.043018
Homo sapiens Cytochrome P450 3A4 Activity nan None None
Homo sapiens Cytochrome P450 3A4 FC 1.6 None 10.1016/j.bmcl.2016.06.088
Homo sapiens Cytochrome P450 3A4 IC50 120.0 nM 10.1124/dmd.111.043018
Homo sapiens Cytochrome P450 3A4 IC50 620.0 nM 10.1124/dmd.111.043018
Homo sapiens Cytochrome P450 3A4 IC50 1000.0 nM None
Homo sapiens Cytochrome P450 3A4 Inhibition 42.0 % 10.1124/dmd.111.043018
Homo sapiens Cytochrome P450 3A4 Inhibition nan % 10.1124/dmd.111.043018
Homo sapiens Cytochrome P450 3A4 Ki 2660.0 nM 10.1124/dmd.111.043018
Homo sapiens Cytochrome P450 3A4 Ki nan None None
Homo sapiens Cytochrome P450 3A4 Kinact 0.3 /min 10.1124/dmd.111.043018
Homo sapiens Cytochrome P450 3A4 Log 1/Km -0.792 None 10.1016/j.bmcl.2005.06.015
Homo sapiens Cytochrome P450 3A4 Ratio IC50 5.0 None 10.1124/dmd.111.043018
Homo sapiens Cytochrome P450 3A5 IC50 140.0 nM 10.1124/dmd.111.043018
Homo sapiens Cytochrome P450 3A5 IC50 630.0 nM 10.1124/dmd.111.043018
Homo sapiens Cytochrome P450 3A5 Inhibition 52.0 % 10.1124/dmd.111.043018
Homo sapiens Cytochrome P450 3A5 Inhibition nan % 10.1124/dmd.111.043018
Homo sapiens Cytochrome P450 3A5 Ki 2690.0 nM 10.1124/dmd.111.043018
Homo sapiens Cytochrome P450 3A5 Kinact 0.21 /min 10.1124/dmd.111.043018
Homo sapiens Cytochrome P450 3A5 Ratio IC50 5.0 None 10.1124/dmd.111.043018
Homo sapiens Delta opioid receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
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 DNA polymerase kappa Potency 15003.0 nM None
Homo sapiens Dopamine D1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
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 10000.0 nM 10.1038/s41467-023-40064-9
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 10000.0 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 D3 receptor IC50 nan None None
Homo sapiens Dopamine D3 receptor Ki nan None None
Homo sapiens Dopamine D4 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D4 receptor IC50 nan None None
Homo sapiens Dopamine D4 receptor Ki nan None None
Homo sapiens Dopamine transporter AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 19595.9 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 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Endothelin receptor ET-A IC50 nan None None
Homo sapiens Endothelin receptor ET-A Ki nan None None
Homo sapiens Endothelin receptor ET-B AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Epidermal growth factor receptor erbB1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Epidermal growth factor receptor erbB1 IC50 nan None None
Homo sapiens Epidermal growth factor receptor erbB1 Ki nan None None
Homo sapiens Equilibrative nucleoside transporter 1 AC50 7488.2 nM 10.1038/s41467-023-40064-9
Homo sapiens Equilibrative nucleoside transporter 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor beta IC50 nan None None
Homo sapiens Estrogen receptor beta Ki nan None None
Homo sapiens FK506-binding protein 1A Activity nan None 10.1016/j.ejmech.2021.113160
Homo sapiens FK506-binding protein 1A Activity nan None 10.1021/acsmedchemlett.9b00144
Homo sapiens FK506-binding protein 1A EC50 0.9 nM 10.1016/s0960-894x(99)00336-4
Homo sapiens FK506-binding protein 1A IC50 2.3 nM 10.1021/jm980252z
Homo sapiens FK506-binding protein 1A IC50 2.5 nM 10.1021/jm960066y
Homo sapiens FK506-binding protein 1A IC50 14.05 nM 10.1016/j.bmcl.2017.04.004
Homo sapiens FK506-binding protein 1A IC50 1000.0 nM 10.1021/jm00137a004
Homo sapiens FK506-binding protein 1A IC50 38290.0 nM 10.1016/j.ejmech.2021.113160
Homo sapiens FK506-binding protein 1A Inhibition nan % 10.1016/j.bmcl.2017.04.004
Homo sapiens FK506-binding protein 1A Inhibition nan % 10.1021/acsmedchemlett.9b00144
Homo sapiens FK506-binding protein 1A Kd 0.2 nM 10.1016/0960-894X(95)00404-H
Homo sapiens FK506-binding protein 1A Kd 0.2 nM 10.1016/S0960-894X(01)80992-6
Homo sapiens FK506-binding protein 1A Kd 0.4 nM 10.1021/acs.jmedchem.6b00411
Homo sapiens FK506-binding protein 1A Ki 0.4 nM 10.1021/jm980307x
Homo sapiens FK506-binding protein 1A Ratio 1.0 None 10.1021/jm3015052
Homo sapiens FK506-binding protein 1A rIC50 1.0 None 10.1016/s0960-894x(98)00702-1
Homo sapiens FK506-binding protein 1A Selectivity 5.2 None 10.1021/jm960066y
Homo sapiens FK506-binding protein 1B Kd 0.4 nM 10.1021/jm500325k
Homo sapiens FK506 binding protein 4 Kd 23.0 nM 10.1021/acs.jmedchem.6b00411
Homo sapiens GABA-B receptor 1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
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 Gastric inhibitory polypeptide receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Geminin Potency 18837.5 nM None
Homo sapiens Ghrelin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucagon receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucocorticoid receptor 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 HepG2 IC50 100000.0 nM 10.1016/j.bmcl.2017.04.004
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 10000.0 nM 10.1038/s41467-023-40064-9
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 10000.0 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 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone deacetylase 6 Inhibition -19.9 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 8.37 % 10.6019/CHEMBL4808148
Homo sapiens HMG-CoA reductase IC50 nan None None
Homo sapiens HMG-CoA reductase Ki nan None None
Homo sapiens Homo sapiens Activity 2.05 ug ml-1 10.1128/aac.01096-07
Homo sapiens Homo sapiens Activity 4.2 ng/ml 10.1128/aac.01096-07
Homo sapiens Homo sapiens Activity nan None 10.1128/aac.01096-07
Homo sapiens Homo sapiens AUC 202.62 ng.hr.mL-1 10.1093/toxsci/kft176
Homo sapiens Homo sapiens CL 0.7 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL 0.7 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL_renal 0.01 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL_renal 0.01 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens Css 0.011 uM 10.1093/toxsci/kft176
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 15.0 % 10.1021/jm400887j
Homo sapiens Homo sapiens F 17.0 % 10.1016/j.bmc.2007.08.060
Homo sapiens Homo sapiens Fa 0.15 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fabs 25.0 % 10.1124/dmd.110.034629
Homo sapiens Homo sapiens F_fraction 0.15 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fg 1.03 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fh 0.97 None 10.1021/jm901371v
Homo sapiens Homo sapiens IC50 0.23 nM 10.1021/jm980252z
Homo sapiens Homo sapiens IC50 0.37 nM 10.1016/s0960-894x(98)00145-0
Homo sapiens Homo sapiens IC50 0.48 nM 10.1021/jm960066y
Homo sapiens Homo sapiens Vdss 1.2 L.kg-1 10.1021/jm901371v
Homo sapiens HUVEC Activity nan None 10.1021/acsmedchemlett.9b00144
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 Jurkat IC50 360.0 nM 10.1016/j.bmcl.2017.04.004
Homo sapiens Jurkat IC50 5800.0 nM 10.1021/acs.jnatprod.7b00269
Homo sapiens Kappa opioid receptor AC50 10000.0 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 Liver microsome Drug metabolism nan None 10.1124/dmd.111.039040
Homo sapiens Liver microsome T1/2 0.04 hr 10.1039/C2MD20266B
Homo sapiens Liver microsomes Stability nan % 10.1021/jm0707424
Homo sapiens Liver microsomes T1/2 1.0 hr 10.1021/jm0707424
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 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 3 IC50 nan None None
Homo sapiens Melanocortin receptor 3 Ki nan None None
Homo sapiens Melanocortin receptor 4 AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 10000.0 nM 10.1038/s41467-023-40064-9
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 Motilin receptor AC50 9439.3 nM 10.1038/s41467-023-40064-9
Homo sapiens Motilin receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Multidrug resistance-associated protein 4 IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Mu opioid receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
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 10000.0 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 M1 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M1 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 10000.0 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 AC50 10000.0 nM 10.1038/s41467-023-40064-9
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 AC50 10000.0 nM 10.1038/s41467-023-40064-9
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 Neuronal acetylcholine receptor protein alpha-4 subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuronal acetylcholine receptor protein alpha-4 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 2 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 2 Ki nan None None
Homo sapiens Neurotensin receptor 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter AC50 10000.0 nM 10.1038/s41467-023-40064-9
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 PBMC IC50 0.29 nM 10.1021/jm031101l
Homo sapiens Peptidyl-prolyl cis-trans isomerase FKBP5 Kd 104.0 nM 10.1021/acs.jmedchem.6b00411
Homo sapiens Peptidyl-prolyl cis-trans isomerase FKBP5 Ki 79.0 nM 10.1021/acs.jmedchem.5b01355
Homo sapiens Peptidyl-prolyl cis-trans isomerase FKBP5 Ki 80.0 nM 10.1021/jm400087k
Homo sapiens Peptidyl-prolyl cis-trans isomerase FKBP5 Ki 93.0 nM 10.1021/acs.jmedchem.6b00411
Homo sapiens Peroxisome proliferator-activated receptor gamma AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens P-glycoprotein 1 Activity nan None 10.1016/s0021-9258(18)53221-x
Homo sapiens P-glycoprotein 1 Activity nan None 10.1023/b:pham.0000026434.82855.69
Homo sapiens P-glycoprotein 1 Activity nan None 10.1067/mcp.2001.115142
Homo sapiens P-glycoprotein 1 Activity nan None None
Homo sapiens Phosphodiesterase 3A 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 Pregnane X receptor 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 5000.0 nM 10.1124/dmd.110.035105
Homo sapiens Pregnane X receptor Efficacy 60.9 % 10.1124/dmd.110.035105
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 AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 kinase mTOR IC50 0.95 nM 10.1021/jm031101l
Homo sapiens Serine/threonine-protein kinase mTOR IC50 3.162 nM 10.1016/s0960-894x(00)00104-9
Homo sapiens Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform IC50 14.8 nM 10.1016/s0960-894x(99)00336-4
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 Kd 20.0 nM 10.1016/0960-894X(95)00404-H
Homo sapiens Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform Ki nan None None
Homo sapiens Serine/threonine protein phosphatase PP1-gamma catalytic subunit IC50 nan None 10.1021/jm010066k
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
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 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 17999.9 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 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 20000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 23000.1 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 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 AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 3a (5-HT3a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 6 (5-HT6) receptor AC50 10000.0 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 7 (5-HT7) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 10000.0 nM 10.1038/s41467-023-40064-9
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 Skin Activity nan None 10.1128/aac.00492-07
Homo sapiens Sodium channel protein type V alpha subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Sodium channel protein type V alpha subunit AC50 44999.7 nM 10.1038/s41467-023-40064-9
Homo sapiens Solute carrier organic anion transporter family member 1B1 IC50 3700.0 nM 10.1007/s00210-003-0814-4
Homo sapiens Splicing factor 3B subunit 3 Activity 1.18 % 10.1038/nchembio.2007.16
Homo sapiens Splicing factor 3B subunit 3 Activity 5.87 % 10.1038/nchembio.2007.16
Homo sapiens Splicing factor 3B subunit 3 IC50 10.9 nM 10.1038/nchembio.2007.16
Homo sapiens Splicing factor 3B subunit 3 IC50 13.8 nM 10.1038/nchembio.2007.16
Homo sapiens T-cell line Activity 6.8 % 10.1021/acs.jnatprod.6b00697
Homo sapiens T-cell line Activity 13.1 % 10.1021/acs.jnatprod.6b00697
Homo sapiens Thromboxane A2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 15340.2 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 Type-1 angiotensin II receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 2985.5 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 3349.8 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 39810.7 nM None
Homo sapiens UDP-glucuronosyltransferase 1A4 CL 0.014 mL.min-1.g-1 10.1124/dmd.111.039040
Homo sapiens UDP-glucuronosyltransferase 1A4 CL 0.018 mL.min-1.g-1 10.1124/dmd.111.039040
Homo sapiens UDP-glucuronosyltransferase 1A4 Drug metabolism nan None 10.1124/dmd.111.039040
Homo sapiens UDP-glucuronosyltransferase 1A4 Km 114000.0 nM 10.1124/dmd.111.039040
Homo sapiens UDP-glucuronosyltransferase 1A4 Km 126000.0 nM 10.1124/dmd.111.039040
Homo sapiens UDP-glucuronosyltransferase 1A4 Vmax 1.65 area/min/mg 10.1124/dmd.111.039040
Homo sapiens UDP-glucuronosyltransferase 1A4 Vmax 2.23 area/min/mg 10.1124/dmd.111.039040
Homo sapiens UDP-glucuronosyltransferase 2B7 Drug metabolism nan None 10.1124/dmd.111.039040
Homo sapiens UDP-glucuronosyltransferase 2B7 Km 449000.0 nM 10.1016/j.pharmthera.2004.10.013
Homo sapiens UDP-glucuronosyltransferase 2B7 Vmax 588.0 pmol/min/mg protein 10.1016/j.pharmthera.2004.10.013
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 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V1a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V1a receptor IC50 nan None None
Homo sapiens Vasopressin V1a receptor Ki nan None None
Homo sapiens Vasopressin V2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Voltage-gated L-type calcium channel alpha-1C subunit AC50 50000.0 nM 10.1038/s41467-023-40064-9
Issatchenkia orientalis ATP binding cassette transporter Abc1p Activity nan None 10.1128/aac.01095-08
Kluyveromyces marxianus Kluyveromyces marxianus Activity nan None 10.1128/aac.01096-07
Lichtheimia corymbifera Lichtheimia corymbifera MIC 0.5 ug.mL-1 10.1128/aac.00184-09
Mucor circinelloides Mucor circinelloides MIC 0.5 ug.mL-1 10.1128/aac.00184-09
Mus musculus 4T1 Activity nan None 10.1016/j.ejmech.2022.114514
Mus musculus Mus musculus Activity 2.33 ug/g 10.1021/jm0502384
Mus musculus Mus musculus AUC 1617.0 ng.hr.mL-1 10.1016/j.bmcl.2017.04.004
Mus musculus Mus musculus CL 29.5 mL.min-1.kg-1 10.1016/j.bmcl.2017.04.004
Mus musculus Mus musculus ED50 0.22 mg.kg-1 10.1016/s0960-894x(99)00336-4
Mus musculus Mus musculus ED50 0.24 mg.kg-1 10.1016/s0960-894x(98)00397-7
Mus musculus Mus musculus ED50 2.6 mg.kg-1 10.1016/s0960-894x(98)00397-7
Mus musculus Mus musculus ED50 2.6 mg.kg-1 10.1016/s0960-894x(99)00336-4
Mus musculus Mus musculus ED50 3.5 mg.kg-1 10.1016/s0960-894x(98)00397-7
Mus musculus Mus musculus IC50 0.2 nM 10.1016/s0960-894x(99)00336-4
Mus musculus Mus musculus IC50 0.29 nM 10.1016/S0960-894X(01)80265-1
Mus musculus Mus musculus Inhibition 53.0 % 10.1016/j.bmcl.2016.01.019
Mus musculus Mus musculus rIC50 1.0 None 10.1016/s0960-894x(98)00702-1
Mus musculus Mus musculus T1/2 0.952 hr 10.1016/j.bmcl.2017.04.004
Mus musculus Mus musculus Vdss 1.8 L.kg-1 10.1016/j.bmcl.2017.04.004
Mus musculus Nitric oxide synthase, inducible IC50 nan None None
Mus musculus Nitric oxide synthase, inducible Ki nan None None
Mus musculus Nuclear receptor ROR-gamma Potency 11220.2 nM None
Mus musculus P-glycoprotein 3 Activity nan None 10.1023/a:1018993312773
Mus musculus P-glycoprotein 3 Activity nan None 10.1046/j.1440-1681.2000.03308.x
Mus musculus Plasma Ratio AUC 8.2 None 10.1124/dmd.110.034629
Mus musculus Splenocyte Inhibition 83.0 % 10.1021/acs.jnatprod.0c00558
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
Plasmodium falciparum Plasmodium falciparum IC50 1900.0 nM 10.1021/acsmedchemlett.0c00272
Plasmodium falciparum Plasmodium falciparum Potency 1510.1 nM None
Plasmodium falciparum Plasmodium falciparum Potency 1694.4 nM 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 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Androgen Receptor IC50 nan None None
Rattus norvegicus Androgen Receptor Ki nan None None
Rattus norvegicus Cortical neurone Activity nan None 10.1021/jm0707424
Rattus norvegicus Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus GABA receptor alpha-1 subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
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 10000.0 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 Nitric-oxide synthase, brain IC50 nan None None
Rattus norvegicus Nitric-oxide synthase, brain Ki nan None None
Rattus norvegicus Nuclear receptor subfamily 1 group I member 2 Activity nan None 10.1124/dmd.110.035105
Rattus norvegicus Peripheral myelin protein 22 Potency 361.3 nM None
Rattus norvegicus Plasma Fu 0.01 None 10.1021/jm901371v
Rattus norvegicus Rattus norvegicus ALB 40300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 41000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 42300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 43000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 290.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 303.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 309.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 348.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 33.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 41.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 50.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 51.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 56.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 67.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 75.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 80.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Axonal regeneration rate 16.0 None 10.1021/jm980307x
Rattus norvegicus Rattus norvegicus Axonal regeneration rate 29.0 None 10.1021/jm980307x
Rattus norvegicus Rattus norvegicus Axonal regeneration rate 34.0 None 10.1021/jm980307x
Rattus norvegicus Rattus norvegicus Axonal regeneration rate nan None 10.1021/jm980307x
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 1.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 2.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 20.0 mg dl-1 10.1016/s0960-894x(98)00397-7
Rattus norvegicus Rattus norvegicus BUN 22.0 mg dl-1 10.1016/s0960-894x(98)00397-7
Rattus norvegicus Rattus norvegicus BUN 43.0 mg dl-1 10.1016/s0960-894x(98)00397-7
Rattus norvegicus Rattus norvegicus BUN 76.0 mg dl-1 10.1016/s0960-894x(98)00397-7
Rattus norvegicus Rattus norvegicus BUN 150.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 163.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 170.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 183.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 99.0 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 99.33 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 101.67 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 103.33 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 790.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 810.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 923.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 933.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 136.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 194.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 220.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 231.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Cmax 29.85 nM 10.1021/jm00008a001
Rattus norvegicus Rattus norvegicus CO2 26330000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 27330000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 27670000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 31670000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 1.4 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 2.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 2.6 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ED100 3.0 mg kg-1 10.1021/jm00008a001
Rattus norvegicus Rattus norvegicus ED50 0.1 mpk/d 10.1021/jm960066y
Rattus norvegicus Rattus norvegicus ED50 0.15 mg.kg-1 10.1016/s0960-894x(98)00145-0
Rattus norvegicus Rattus norvegicus ED50 0.15 mg kg-1 day-1 10.1021/jm980252z
Rattus norvegicus Rattus norvegicus ED50 0.3 mg.kg-1 10.1021/jm031101l
Rattus norvegicus Rattus norvegicus ED50 0.6 mg.kg-1 10.1021/jm00008a001
Rattus norvegicus Rattus norvegicus ED50 1.9 mg.kg-1 10.1021/jm00008a001
Rattus norvegicus Rattus norvegicus ED50 3.0 mg.kg-1 10.1021/jm031101l
Rattus norvegicus Rattus norvegicus ED50 3.7 mg.kg-1 10.1016/s0960-894x(99)00336-4
Rattus norvegicus Rattus norvegicus ED50 10.0 mg.kg-1 10.1021/jm031101l
Rattus norvegicus Rattus norvegicus EOS 0.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 104.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 115.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 128.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOSLE 0.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOSLE 0.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1493.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1563.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1640.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 2073.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 34.97 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 36.53 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 36.57 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 37.9 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 139700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 141000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 151700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 71.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 133.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 171.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 188.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 8.67 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 LYM 12942.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 13422.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 15415.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 15984.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 86.67 % 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 93.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 23.73 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 23.77 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 24.37 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 382700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 385700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 399700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 400000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 59.4 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 60.9 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 61.53 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 63.77 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Mean axonal area 67.0 None 10.1021/jm980307x
Rattus norvegicus Rattus norvegicus Mean axonal area 83.0 None 10.1021/jm980307x
Rattus norvegicus Rattus norvegicus Mean axonal area 100.0 None 10.1021/jm980307x
Rattus norvegicus Rattus norvegicus Mean axonal area 120.0 None 10.1021/jm980307x
Rattus norvegicus Rattus norvegicus MND 12.0 14-21 day 10.1021/jm00008a001
Rattus norvegicus Rattus norvegicus MND 52.0 14-21 day 10.1021/jm00008a001
Rattus norvegicus Rattus norvegicus MONO 63.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 64.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 188.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 191.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 0.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 1.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 1.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MST 6.5 day 10.1016/j.bmc.2016.08.007
Rattus norvegicus Rattus norvegicus Nephrotoxicity 13.0 ng ml-1 10.1016/s0960-894x(99)00336-4
Rattus norvegicus Rattus norvegicus Nephrotoxicity 18.1 mg dl-1 10.1016/s0960-894x(99)00336-4
Rattus norvegicus Rattus norvegicus Nephrotoxicity 21.0 mg dl-1 10.1016/s0960-894x(99)00336-4
Rattus norvegicus Rattus norvegicus Nephrotoxicity 26.0 mg dl-1 10.1016/s0960-894x(99)00336-4
Rattus norvegicus Rattus norvegicus Nephrotoxicity 45.0 ng ml-1 10.1016/s0960-894x(99)00336-4
Rattus norvegicus Rattus norvegicus Nephrotoxicity 611.0 ng ml-1 10.1016/s0960-894x(99)00336-4
Rattus norvegicus Rattus norvegicus Nephrotoxicity nan None 10.1016/s0960-894x(99)00336-4
Rattus norvegicus Rattus norvegicus NEUTLE 5.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 8.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 9.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 11.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 914.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 1386.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 1663.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 1684.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 120.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 126.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 127.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 132.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1252330.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1336000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1427670.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1434330.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 5.78 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.35 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.36 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.77 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 58300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 60700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 61000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 61300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5730000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5880000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5950000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 6230000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBCNUC 0.0 /100WBC 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Reduction 45.0 % 10.1016/s0960-894x(99)00336-4
Rattus norvegicus Rattus norvegicus SODIUM 142.57 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 144.37 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 144.97 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 147.07 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Tissue Severity Score nan None 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 16.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 17.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 18.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 18.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Walking behaviour 100.0 % 10.1021/jm991038t
Rattus norvegicus Rattus norvegicus WBC 14930.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 15000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 17070.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 17270.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Weight difference 18.0 % 10.1021/jm991038t
Rattus norvegicus RBL-2H3 IC50 0.25 nM 10.1016/j.bmcl.2006.07.068
Rattus norvegicus RBL-2H3 IC50 0.25 nM 10.1016/j.bmcl.2012.02.034
Rattus norvegicus RBL-2H3 IC50 0.25 nM 10.1016/j.bmcl.2013.05.093
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 Voltage-gated L-type calcium channel alpha-1C subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Voltage-gated N-type calcium channel alpha-1B subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rhizopus arrhizus Rhizopus arrhizus MIC 0.5 ug.mL-1 10.1128/aac.00184-09
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 5.536 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.3285 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.02 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 3.58 % 10.21203/rs.3.rs-23951/v1
Trichophyton mentagrophytes Trichophyton mentagrophytes Activity nan None 10.1128/aac.00492-07
Trichophyton mentagrophytes Trichophyton mentagrophytes MIC 1.0 ug.mL-1 10.1128/aac.00492-07
Trichophyton mentagrophytes Trichophyton mentagrophytes MIC80 1.0 ug.mL-1 10.1128/aac.00492-07
None ADMET Activity nan None 10.1016/j.ejmech.2022.114514
None ADMET CL 0.001 mL.min-1.g-1 10.1124/dmd.111.039040
None ADMET CL 0.018 mL.min-1.g-1 10.1124/dmd.111.039040
None ADMET CL 0.03 mL.min-1.g-1 10.1124/dmd.111.039040
None ADMET CL 0.7 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET Drug metabolism nan None 10.1124/dmd.111.039040
None ADMET IC50 0.06 nM 10.1021/jm031101l
None ADMET IC50 0.18 nM 10.1021/jm031101l
None ADMET Km 51800.0 nM 10.1124/dmd.111.039040
None ADMET Km 91000.0 nM 10.1124/dmd.111.039040
None ADMET Km 101000.0 nM 10.1124/dmd.111.039040
None ADMET MRT 27.0 hr 10.1124/dmd.108.020479
None ADMET Off-rate 15.1 min 10.1021/jm9806042
None ADMET Papp 0.7 ucm/s 10.1124/dmd.110.034629
None ADMET Papp 1.0 ucm/s 10.1124/dmd.110.034629
None ADMET Papp 3.6 ucm/s 10.1124/dmd.110.034629
None ADMET permeability 18.0 10^-6 cm/s 10.1021/acs.jmedchem.1c01687
None ADMET Ratio -1.0 None 10.1124/dmd.110.034629
None ADMET Ratio 0.7 None 10.1124/dmd.110.034629
None ADMET Ratio 3.5 None 10.1124/dmd.110.034629
None ADMET Ratio 80.0 None 10.1124/dmd.110.034629
None ADMET Ratio 81.0 None 10.1124/dmd.110.034629
None ADMET T1/2 0.3683 hr 10.1039/C2MD20266B
None ADMET T1/2 26.0 hr 10.1124/dmd.108.020479
None ADMET Therapeutic index 2.0 14 day 10.1021/jm00008a001
None ADMET Therapeutic index 15.0 None 10.1016/s0960-894x(98)00397-7
None ADMET TI 2.0 None 10.1021/jm00008a001
None ADMET Vdss 1.2 L.kg-1 10.1124/dmd.108.020479
None ADMET Vmax 0.04 area/min/mg 10.1124/dmd.111.039040
None ADMET Vmax 1.65 area/min/mg 10.1124/dmd.111.039040
None ADMET Vmax 3.14 area/min/mg 10.1124/dmd.111.039040
None CD4+ve Th IC50 0.034 nM 10.1021/acs.jnatprod.0c00767
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx900326k
None Hepatotoxicity HepSE_bilirubinemia 1.0 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 7.0 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 1.0 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 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver disease 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver fatty 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver function tests abnormal 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity LTKB_BD DILI severity score 5.0 None 10.1016/j.drudis.2011.05.007
None NON-PROTEIN TARGET Fu 0.01 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) 1.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 37.0 % 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 1.5e-05 ug.mL-1 10.1021/np010152n
None NON-PROTEIN TARGET IC50 1.5e-05 ug.mL-1 10.1021/np0302201
None NON-PROTEIN TARGET IC50 0.0016 ug.mL-1 10.1021/np010152n
None NON-PROTEIN TARGET IC50 0.0016 ug.mL-1 10.1021/np0302201
None NON-PROTEIN TARGET MIC 4.0 ug.mL-1 10.1128/aac.00184-09
None No relevant target LogD6.5 4.36 None 10.1016/s0960-894x(98)00145-0
None No relevant target LogD7.4 4.38 None 10.1016/s0960-894x(98)00145-0
None No relevant target Solubility 1.0 ug.mL-1 10.1016/s0960-894x(98)00145-0
None No relevant target Solubility 1.3 ug.mL-1 10.1021/acs.jmedchem.1c01687
None No relevant target Solubility 5.2 ug.mL-1 10.1016/s0960-894x(98)00145-0
None No relevant target Solubility 42400.0 nM 10.1039/C2MD20266B
None T-cell IC50 0.18 nM 10.1016/S0960-894X(01)81248-8
None T-cell IC50 0.29 nM 10.1016/S0960-894X(01)80264-X
None T-cell IC50 0.5 nM 10.1021/jm00008a001
None T-cell IC50 0.9 nM 10.1021/jm00008a001
None T-cell T-cell 0.3 nM 10.1021/jm9806042
None Unchecked Activity 2.61 None 10.1021/acs.jnatprod.0c00767
None Unchecked Hepatotoxicity (acute) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (association with vascular disease) 2.0 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 2.7e-05 ug.mL-1 10.1021/acs.jnatprod.9b00144
None Unchecked IC50 0.056 nM 10.1039/C2MD20266B
None Unchecked IC50 0.19 nM 10.1021/jm031101l
None Unchecked IC50 0.39 nM 10.1021/jm9806042
None Unchecked IC50 0.4 nM 10.1016/j.bmcl.2020.127545
None Unchecked IC50 0.4 nM 10.1021/acs.jmedchem.1c00631
None Unchecked IC50 0.5 nM 10.1021/jm010066k
None Unchecked IC50 1.0 nM 10.1016/S0960-894X(01)80137-2
None Unchecked IC50 2.0 nM 10.1016/j.bmcl.2020.127545
None Unchecked IC50 2.54 nM 10.1016/s0960-894x(98)00145-0
None Unchecked IC50 11.1 nM 10.1021/jm9806042
None Unchecked IC50 18.45 nM 10.1016/j.bmcl.2017.04.004
None Unchecked IC50 2260.0 nM 10.1021/jm0707424
None Unchecked IC50 nan None 10.1021/jm010066k
None Unchecked IC50 nan None None
None Unchecked Inhibition nan % 10.1021/ml400306r
None Unchecked Inhibition nan % 10.1021/np1006247
None Unchecked Inhibition nan % None
None Unchecked Ki 33.0 nM 10.1016/j.pharmthera.2004.10.013
None Unchecked Ki 35.0 nM 10.1021/jm031101l
None Unchecked Ki nan None None
None Unchecked Log Kd -9.7 None 10.1021/jm0105833
None Unchecked Potency 6309.6 nM None
None Unchecked Potency 10000.0 nM None
None Unchecked Potency 11220.2 nM None
None Unchecked Potency 12589.3 nM None
None Unchecked Potency 14125.4 nM None
None Unchecked Potency 15848.9 nM None
None Unchecked Potency 22387.2 nM None
None Unchecked Potency 25574.8 nM None
None Unchecked Ratio 0.0 None 10.1093/toxsci/kft176
None Unchecked Ratio 0.001 None 10.1093/toxsci/kft176
None Unchecked rIC50 1.0 None 10.1016/s0960-894x(98)00702-1
None Unchecked Therapeutic index 17.0 None 10.1016/s0960-894x(99)00336-4

Metabolism Information