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name Structure Reference Source Properties Activities Metabolism

Nicardipine

AlkaPlorer ID: AK321881

Synonym: None

IUPAC Name: 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Structure

SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)CC2=CC=CC=C2)C1C1=CC=CC([N+](=O)[O-])=C1

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InChI: InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3

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InChIKey: ZBBHBTPTTSWHBA-UHFFFAOYSA-N

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Reference

PubChem CID: 4474

NPASS: NPC36836

Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 479.5330000000002

TPSA？: 111.01

MolLogP？: 3.677800000000002

Number of H-Donors: 1

Number of H-Acceptors: 8

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus anthracis Anthrax lethal factor FC 5.6 None 10.1128/aac.01184-06
Bos taurus Alpha-chymotrypsin IC50 2.0 None 10.1021/jm030191r
Bos taurus Alpha-chymotrypsin IC50 3.0 None 10.1021/jm030191r
Bos taurus Alpha-chymotrypsin IC50 175000.0 nM 10.1021/jm030191r
Canis lupus familiaris Brain Fu 0.006 None 10.1124/dmd.111.038778
Canis lupus familiaris Canis familiaris AV block 100.0 None 10.1021/jm00130a029
Canis lupus familiaris Canis familiaris CL 48.0 mL.min-1.kg-1 10.1021/jm991030j
Canis lupus familiaris Canis familiaris Clearance 16.0 ul min-1 10.1021/jm991030j
Canis lupus familiaris Canis familiaris ED30 3.0 ug kg-1 10.1021/jm00130a029
Canis lupus familiaris Canis familiaris ED30 175.0 ug kg-1 10.1021/jm00130a029
Canis lupus familiaris Canis familiaris T1/2 0.09333 hr 10.1021/jm00130a029
Canis lupus familiaris Canis familiaris Tp 1.2 min 10.1021/jm00130a029
Enterobacter cloacae Beta-lactamase IC50 50.0 None 10.1021/jm030191r
Escherichia coli AmpC Activity nan None 10.1021/jm801605r
Escherichia coli K-12 Beta-lactamase AmpC IC50 50.0 None 10.1021/jm030191r
Escherichia coli K-12 Beta-lactamase AmpC IC50 20000.0 nM 10.1021/jm030191r
Escherichia coli K-12 Beta-lactamase AmpC IC50 20000.0 nM 10.1021/jm030266r
Escherichia coli K-12 Beta-lactamase AmpC Inhibition 32.0 % 10.1021/jm030266r
Escherichia coli K-12 Beta-lactamase AmpC Inhibition 33.0 % 10.1021/jm030266r
Escherichia coli K-12 Beta-lactamase AmpC Inhibition 81.0 % 10.1021/jm030266r
Homo sapiens A549 Activity nan None 10.1021/acs.jmedchem.8b01044
Homo sapiens Acetylcholinesterase AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 1695.5 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor Ki 3250.0 nM 10.1021/jm9600205
Homo sapiens Adrenergic receptor alpha-2 IC50 10000.0 nM 10.1021/jm00126a042
Homo sapiens Alpha-1a adrenergic receptor AC50 746.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 13081.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens ASPC1 Activity nan None 10.1021/acs.jmedchem.8b01044
Homo sapiens Ataxin-2 Potency 19952.6 nM None
Homo sapiens Ataxin-2 Potency 35481.3 nM None
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 16353.5 nM None
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 23099.9 nM None
Homo sapiens ATP-binding cassette sub-family G member 2 IC50 4800.0 nM 10.1016/j.ejmech.2022.114346
Homo sapiens ATP-binding cassette sub-family G member 2 IC50 16595.87 nM 10.1016/j.bmc.2008.07.034
Homo sapiens Beta-glucocerebrosidase Potency 7943.3 nM None
Homo sapiens Beta-glucocerebrosidase Potency 25118.9 nM None
Homo sapiens Bile salt export pump IC50 7870.0 nM 10.1093/toxsci/kft176
Homo sapiens Bile salt export pump IC50 7900.0 nM 10.1002/hep.27206
Homo sapiens Bile salt export pump IC50 7900.0 nM 10.1021/acs.jmedchem.0c00524
Homo sapiens Bile salt export pump IC50 7900.0 nM 10.1093/toxsci/kfq269
Homo sapiens Bile salt export pump IC50 10000.0 nM 10.1124/dmd.112.047068
Homo sapiens Caco-2 Activity nan None 10.1021/acs.jmedchem.8b01044
Homo sapiens Canalicular multispecific organic anion transporter 1 Activity 59.0 % 10.1021/jm7015683
Homo sapiens Canalicular multispecific organic anion transporter 1 IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Canalicular multispecific organic anion transporter 2 IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Chromobox protein homolog 1 Potency 22387.2 nM None
Homo sapiens Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cytochrome P450 1A2 IC50 13300.0 nM 10.1124/dmd.112.048264
Homo sapiens Cytochrome P450 1A2 IC50 30000.0 nM 10.1124/dmd.111.043505
Homo sapiens Cytochrome P450 2C19 IC50 560.0 nM 10.1124/dmd.112.048264
Homo sapiens Cytochrome P450 2C19 IC50 3300.0 nM 10.1124/dmd.111.043505
Homo sapiens Cytochrome P450 2C8 IC50 1560.0 nM 10.1124/dmd.111.043505
Homo sapiens Cytochrome P450 2C9 IC50 378.0 nM 10.1124/dmd.111.043505
Homo sapiens Cytochrome P450 2C9 IC50 660.0 nM 10.1124/dmd.112.048264
Homo sapiens Cytochrome P450 2C9 Ki 280.0 nM 10.1021/jm030972s
Homo sapiens Cytochrome P450 2D6 IC50 1590.0 nM 10.1124/dmd.111.043505
Homo sapiens Cytochrome P450 2D6 IC50 1780.0 nM 10.1124/dmd.112.048264
Homo sapiens Cytochrome P450 2J2 Activity 5.8 % 10.1124/dmd.111.043505
Homo sapiens Cytochrome P450 2J2 Activity 8.9 % 10.1124/dmd.111.043505
Homo sapiens Cytochrome P450 2J2 IC50 1690.0 nM 10.1124/dmd.112.048264
Homo sapiens Cytochrome P450 3A4 Activity nan None None
Homo sapiens Cytochrome P450 3A4 IC50 380.0 nM 10.1124/dmd.112.048264
Homo sapiens Cytochrome P450 3A4 IC50 420.0 nM 10.1021/jm021012t
Homo sapiens Cytochrome P450 3A4 IC50 30000.0 nM 10.1124/dmd.111.043505
Homo sapiens DNA polymerase kappa Potency 33587.5 nM None
Homo sapiens Dopamine D1 receptor AC50 1883.3 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor Potency 1835.5 nM None
Homo sapiens Dopamine D1 receptor Potency 7079.5 nM None
Homo sapiens Dopamine D3 receptor AC50 3686.3 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 2740.2 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Flap endonuclease 1 Potency 4228.4 nM None
Homo sapiens Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Geminin Potency 31238.4 nM None
Homo sapiens H4 Activity 84.62 % 10.1073/pnas.0709695104
Homo sapiens H4 Activity 104.77 % 10.1073/pnas.0709695104
Homo sapiens H4 Activity 112.51 % 10.1073/pnas.0709695104
Homo sapiens H4 Activity 121.03 % 10.1073/pnas.0709695104
Homo sapiens H4 Activity 122.6 % 10.1073/pnas.0709695104
Homo sapiens H4 Activity 126.59 % 10.1073/pnas.0709695104
Homo sapiens H4 Activity 131.58 % 10.1073/pnas.0709695104
Homo sapiens H4 Activity 132.05 % 10.1073/pnas.0709695104
Homo sapiens H4 Activity 169.02 % 10.1073/pnas.0709695104
Homo sapiens H4 Activity 197.46 % 10.1073/pnas.0709695104
Homo sapiens H4 Activity 229.64 % 10.1073/pnas.0709695104
Homo sapiens H4 Activity nan None 10.1073/pnas.0709695104
Homo sapiens HEK293 Potency 7304.8 nM None
Homo sapiens HERG AC50 3200.0 nM 10.1038/s41467-023-40064-9
Homo sapiens HET-1A Activity nan None 10.1021/acs.jmedchem.8b01044
Homo sapiens Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone acetyltransferase GCN5 Potency 28183.8 nM None
Homo sapiens Histone deacetylase 6 Inhibition -39.58 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 0.59 % 10.6019/CHEMBL4808148
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 29934.9 nM None
Homo sapiens Homo sapiens Activity nan None 10.1002/hep.27206
Homo sapiens Homo sapiens AUC 345.26 ng.hr.mL-1 10.1093/toxsci/kft176
Homo sapiens Homo sapiens CL 7.0 mL.min-1.kg-1 10.1021/jm991030j
Homo sapiens Homo sapiens CL 10.9 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL 11.0 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL 11.0 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens Clearance 7.3 ul min-1 10.1021/jm991030j
Homo sapiens Homo sapiens CL_renal 0.1 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL_renal 0.11 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens Cmax 81.0 nM 10.1002/hep.27206
Homo sapiens Homo sapiens Css 0.03 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 3.0 None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens Fa 0.95 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fabs 100.0 % 10.1124/dmd.110.034629
Homo sapiens Homo sapiens F_fraction 0.11 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fg 0.21 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fh 0.53 None 10.1021/jm901371v
Homo sapiens Homo sapiens Vdss 0.98 L.kg-1 10.1016/j.ejmech.2009.06.004
Homo sapiens Homo sapiens Vdss 1.0 L.kg-1 10.1021/jm901371v
Homo sapiens Liver microsomes CL 300.0 mL.min-1.g-1 10.1016/j.bmcl.2011.12.005
Homo sapiens Malate dehydrogenase cytoplasmic IC50 50000.0 nM 10.1021/jm030191r
Homo sapiens Microtubule-associated protein tau Potency 8912.5 nM None
Homo sapiens Microtubule-associated protein tau Potency 19952.6 nM None
Homo sapiens Monoamine oxidase A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens M-phase phosphoprotein 8 Potency 37685.8 nM None
Homo sapiens Multidrug resistance-associated protein 4 IC50 88000.0 nM 10.1093/toxsci/kft176
Homo sapiens Mu opioid receptor AC50 7461.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 1241.4 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 M2 AC50 424.4 nM 10.1038/s41467-023-40064-9
Homo sapiens Niemann-Pick C1 protein Potency 115820.8 nM None
Homo sapiens Norepinephrine transporter AC50 397.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 14581.0 nM None
Homo sapiens PC-3 Activity nan None 10.1021/acs.jmedchem.8b01044
Homo sapiens Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Potency 6.0 nM None
Homo sapiens P-glycoprotein 1 Activity 18.0 nM/mg*min 10.1021/jm021012t
Homo sapiens P-glycoprotein 1 Activity 100.0 % 10.1021/jm021012t
Homo sapiens P-glycoprotein 1 Activity nan None 10.1023/a:1007692622216
Homo sapiens P-glycoprotein 1 Activity nan None None
Homo sapiens P-glycoprotein 1 Hill coefficient 2.44 None 10.1016/j.bmc.2007.07.024
Homo sapiens P-glycoprotein 1 IC50 950.0 nM 10.1021/jm021012t
Homo sapiens P-glycoprotein 1 IC50 2300.0 nM 10.1021/jm021012t
Homo sapiens P-glycoprotein 1 IC50 3200.0 nM 10.1006/bbrc.2001.6000
Homo sapiens P-glycoprotein 1 IC50 4540.0 nM 10.1016/s0928-0987(02)00082-9
Homo sapiens P-glycoprotein 1 IC50 4786.3 nM 10.1016/j.bmc.2007.07.024
Homo sapiens P-glycoprotein 1 IC50 4786.3 nM 10.1016/j.bmc.2008.07.034
Homo sapiens P-glycoprotein 1 IC50 5128.61 nM 10.1016/j.bmc.2007.07.024
Homo sapiens P-glycoprotein 1 IC50 5600.0 nM 10.1006/bbrc.2001.6000
Homo sapiens P-glycoprotein 1 IC50 6600.0 nM 10.1006/bbrc.2001.6000
Homo sapiens P-glycoprotein 1 IC50 7100.0 nM 10.1006/bbrc.2001.6000
Homo sapiens P-glycoprotein 1 IC50 11700.0 nM 10.1006/bbrc.2001.6000
Homo sapiens P-glycoprotein 1 IC50 14600.0 nM 10.1006/bbrc.2001.6000
Homo sapiens P-glycoprotein 1 IC50 17500.0 nM 10.1023/a:1007568811691
Homo sapiens P-glycoprotein 1 IC50 25800.0 nM 10.1006/bbrc.2001.6000
Homo sapiens P-glycoprotein 1 Inhibition 100.0 % 10.1021/jm021012t
Homo sapiens P-glycoprotein 1 Inhibition 100.0 % None
Homo sapiens P-glycoprotein 1 % maximum response 102.0 % None
Homo sapiens P-glycoprotein 1 Papp 614.0 nm/s None
Homo sapiens P-glycoprotein 1 Papp 661.0 nm/s None
Homo sapiens P-glycoprotein 1 Ratio_ATPase activity 5.39 None None
Homo sapiens P-glycoprotein 1 Ratio_Papp 1.08 None None
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4A AC50 8450.5 nM 10.1038/s41467-023-40064-9
Homo sapiens Pregnane X receptor Activity nan None None
Homo sapiens Prelamin-A/C Potency 1995.3 nM None
Homo sapiens Progesterone receptor AC50 1511.5 nM 10.1038/s41467-023-40064-9
Homo sapiens Ras-related protein Rab-9A Potency 58047.9 nM None
Homo sapiens Serine/threonine-protein kinase mTOR Activity nan None 10.1073/pnas.0709695104
Homo sapiens Serine/threonine-protein kinase mTOR Potency 18492.7 nM None
Homo sapiens Serine/threonine-protein kinase mTOR Potency 23280.9 nM None
Homo sapiens Serine/threonine-protein kinase mTOR Potency 26121.6 nM None
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 2174.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 21517.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Serum albumin PPB 95.0 % 10.1021/acs.jmedchem.5b01324
Homo sapiens SH-SY5Y Potency 19952.6 nM None
Homo sapiens Sodium channel protein type V alpha subunit AC50 7599.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 65.1 % 10.1021/jm300212s
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 10.1 % 10.1021/jm300212s
Homo sapiens Solute carrier organic anion transporter family member 2B1 Inhibition 31.8 % 10.1021/jm300212s
Homo sapiens Survival motor neuron protein Potency 35481.3 nM None
Homo sapiens Thrombin AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 4912.7 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 9441.1 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 13335.9 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 17229.0 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 44668.4 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 56234.1 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 28183.8 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 35481.3 nM None
Homo sapiens Vanilloid receptor Activity nan None 10.1016/j.bmc.2008.08.048
Homo sapiens Vascular endothelial growth factor receptor 2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vitamin D receptor Potency 79432.8 nM None
Homo sapiens Vitamin D receptor Potency 89125.1 nM None
Homo sapiens Voltage-gated L-type calcium channel alpha-1C subunit AC50 50000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Voltage-gated L-type calcium channel alpha-1C subunit IC50 250.0 nM 10.1002/jat.2784
Homo sapiens Voltage-gated L-type calcium channel alpha-1C subunit IC50 9600.0 nM 10.1002/jat.2784
Homo sapiens Voltage-gated L-type calcium channel alpha-1C subunit IC50 24100.0 nM 10.1002/jat.2784
Leishmania amazonensis Leishmania amazonensis IC50 26500.0 nM 10.1016/j.bmc.2010.09.015
Leishmania braziliensis Leishmania braziliensis IC50 19080.0 nM 10.1016/j.bmc.2010.09.015
Leishmania chagasi Leishmania chagasi IC50 22000.0 nM 10.1016/j.bmc.2010.09.015
Leishmania chagasi Leishmania chagasi IC50 35660.0 nM 10.1016/j.bmc.2010.09.015
Leishmania major Leishmania major IC50 21830.0 nM 10.1016/j.bmc.2010.09.015
Macaca fascicularis Brain Fu 0.006 None 10.1124/dmd.111.038778
Macaca mulatta LLC-MK2 IC50 71590.0 nM 10.1016/j.bmc.2010.09.015
Mus musculus Brain Fu 0.004 None 10.1124/dmd.111.038778
Mus musculus Indoleamine 2,3-dioxygenase 2 Inhibition 55.0 % 10.1016/j.bmcl.2012.10.010
Mus musculus Mus musculus ID50 30.0 mg.kg-1 10.1021/jm00400a006
Mus musculus P-glycoprotein 1 IC50 8000.0 nM 10.1021/jm021012t
Mus musculus P-glycoprotein 3 IC50 2500.0 nM 10.1021/jm021012t
Mus musculus Transient receptor potential cation channel subfamily A member 1 EC50 500.0 nM 10.1021/jm100062h
Mus musculus Transient receptor potential cation channel subfamily M member 7 Inhibition nan % None
Oryctolagus cuniculus Oryctolagus cuniculus EC30 5.2 M 10.1021/jm00400a006
Oryctolagus cuniculus Oryctolagus cuniculus ID50 1e-09 M 10.1021/jm00360a001
Oryctolagus cuniculus Oryctolagus cuniculus ID50 1.9e-09 M 10.1021/jm00360a001
Plasmodium falciparum Plasmodium falciparum Potency 1694.4 nM None
Plasmodium falciparum Plasmodium falciparum Potency 16944.1 nM None
Rattus norvegicus Adenosine A1 receptor Ki 19600.0 nM 10.1021/jm9600205
Rattus norvegicus Adenosine A2a receptor Ki 63800.0 nM 10.1021/jm9600205
Rattus norvegicus Adenosine A3 receptor Inhibition 7.94 % 10.1021/jm9600205
Rattus norvegicus Adenosine A3 receptor Inhibition 27.2 % 10.1021/jm9600205
Rattus norvegicus Adenosine A3 receptor Ki 11000.0 nM 10.1021/jm9600205
Rattus norvegicus Adenosine receptor A2a and A3 Ratio 5.8 None 10.1021/jm9600205
Rattus norvegicus Adenosine receptors; A1 & A3 Ratio 1.78 None 10.1021/jm9600205
Rattus norvegicus Adrenergic receptor alpha-1 IC50 3600.0 nM 10.1021/jm00126a042
Rattus norvegicus Adrenergic receptor alpha-1 IC50 10000.0 nM 10.1021/jm00126a042
Rattus norvegicus Adrenergic receptor alpha-2 IC50 1400.0 nM 10.1021/jm00126a042
Rattus norvegicus Brain Fu 0.005 None 10.1124/dmd.111.038778
Rattus norvegicus Brain Fu 0.008 None 10.1124/dmd.111.038778
Rattus norvegicus Equilibrative nucleoside transporter 1 Ki 5360.0 nM 10.1021/jm9600205
Rattus norvegicus Ileum Inhibition 70.0 % 10.1007/s00044-007-9078-8
Rattus norvegicus Inositol monophosphatase 1 Potency 12589.3 nM None
Rattus norvegicus Liver IC50 100.0 nM 10.1002/hep.27206
Rattus norvegicus Peripheral myelin protein 22 Potency 5102.8 nM None
Rattus norvegicus Plasma Fu 0.01 None 10.1021/jm901371v
Rattus norvegicus Plasma logFu 0.05 None 10.1016/j.ejmech.2009.06.004
Rattus norvegicus Rattus norvegicus CL 115.0 mL.min-1.kg-1 10.1021/jm991030j
Rattus norvegicus Rattus norvegicus Clearance 27.0 ul min-1 10.1021/jm991030j
Rattus norvegicus Rattus norvegicus Hill coefficient 1.054 None 10.1021/jm00162a013
Rattus norvegicus Rattus norvegicus IC50 0.026 nM 10.1021/jm00126a042
Rattus norvegicus Rattus norvegicus IC50 1400.0 nM 10.1016/s0960-894x(00)00651-x
Rattus norvegicus Thoracic artery Inhibition 15.9 % 10.1007/s00044-007-9078-8
Rattus norvegicus Vanilloid receptor Activity nan None 10.1016/j.bmc.2008.08.048
Rattus norvegicus Voltage-gated L-type calcium channel IC50 2.66 nM 10.1021/jm00130a029
Rattus norvegicus Voltage-gated L-type calcium channel Ki 0.84 nM 10.1021/jm00162a013
Saccharomyces cerevisiae Eukaryotic peptide chain release factor GTP-binding subunit Inhibition 0.0 % 10.1038/nchembio.65
Saccharomyces cerevisiae Eukaryotic peptide chain release factor GTP-binding subunit Inhibition 50.0 % 10.1038/nchembio.65
Saccharomyces cerevisiae Eukaryotic peptide chain release factor GTP-binding subunit Inhibition 55.0 % 10.1038/nchembio.65
Saccharomyces cerevisiae Eukaryotic peptide chain release factor GTP-binding subunit Inhibition 61.5 % 10.1038/nchembio.65
Saccharomyces cerevisiae Eukaryotic peptide chain release factor GTP-binding subunit Inhibition 88.0 % 10.1038/nchembio.65
Saccharomyces cerevisiae Eukaryotic peptide chain release factor GTP-binding subunit Inhibition nan % 10.1038/nchembio.65
Saccharomyces cerevisiae Saccharomyces cerevisiae Potency 1835.6 nM None
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.1855 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
Staphylococcus aureus Quinolone resistance protein norA FC 8.0 None 10.1021/acs.jmedchem.6b01439
Staphylococcus aureus Quinolone resistance protein norA FC 16.0 None 10.1021/acs.jmedchem.6b01439
Staphylococcus aureus Quinolone resistance protein norA IC50 22800.0 nM 10.1021/acs.jmedchem.6b01439
Staphylococcus aureus Quinolone resistance protein norA Inhibition 77.1 % 10.1021/acs.jmedchem.6b01439
Staphylococcus aureus Staphylococcus aureus Activity nan None 10.1021/acs.jmedchem.6b01439
Staphylococcus aureus Staphylococcus aureus GI nan None 10.1021/acs.jmedchem.6b01439
Sus scrofa Malate dehydrogenase mitochondrial IC50 49.0 None 10.1021/jm030191r
Sus scrofa Malate dehydrogenase mitochondrial IC50 nan None 10.1021/jm030191r
Sus scrofa Sus scrofa IC50 0.3 nM 10.1021/jm00126a042
Trypanosoma cruzi Trypanosoma cruzi IC50 10590.0 nM 10.1016/j.bmc.2010.09.015
None ADMET Activity 120.0 mg 10.1021/acs.jmedchem.0c00524
None ADMET Activity nan None 10.1016/j.bmc.2010.09.015
None ADMET B(DPB) 93.4 % 10.1021/jm040760a
None ADMET CL 7.0 mL.min-1.kg-1 10.1002/jps.20373
None ADMET CL 11.0 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET CL 27.0 mL.min-1.kg-1 10.1002/jps.20373
None ADMET CL 37.0 mL.min-1.kg-1 10.1021/jm00159a022
None ADMET CL 48.0 mL.min-1.kg-1 10.1002/jps.20373
None ADMET CL 115.0 mL.min-1.kg-1 10.1002/jps.20373
None ADMET CL 150.0 uL.min-1.(10^6cells)-1 10.6019/CHEMBL3301361
None ADMET Cmax 184.0 nM 10.1021/jm030191r
None ADMET Compound recovery 70.0 % 10.1124/dmd.110.036988
None ADMET delta logD -0.72 None 10.1021/jm0000564
None ADMET DNAUC 1.1 kg.min/L 10.1080/00498250400028197
None ADMET DNAUC 2.0 kg.min/L 10.1080/00498250400028197
None ADMET DNAUC 3.84 kg.min/L 10.1080/00498250400028197
None ADMET DNAUC 10.0 kg.min/L 10.1080/00498250400028197
None ADMET F 49.0 % 10.1021/jm0000564
None ADMET Fu 0.003 None 10.1124/dmd.110.036988
None ADMET Fu 0.004 None 10.1124/dmd.111.038778
None ADMET Fu 0.005 None 10.1124/dmd.110.036988
None ADMET Fu 0.008 None 10.1124/dmd.110.036988
None ADMET MRT 1.5 hr 10.1124/dmd.108.020479
None ADMET Papp 2.2 ucm/s 10.1124/dmd.110.034629
None ADMET Papp 2.6 ucm/s 10.1124/dmd.110.034629
None ADMET Papp 4.2 ucm/s 10.1124/dmd.110.034629
None ADMET Papp 5.0 ucm/s 10.1124/dmd.110.034629
None ADMET Plasma half life 17.0 hr 10.1021/jm00159a022
None ADMET PPB 99.6 % 10.6019/CHEMBL3301361
None ADMET PPB 99.61 % 10.6019/CHEMBL3301361
None ADMET Ratio -16.0 None 10.1124/dmd.110.034629
None ADMET Ratio 0.0 None 10.1124/dmd.110.034629
None ADMET Ratio 0.5 None 10.1124/dmd.110.034629
None ADMET Ratio 16.0 None 10.1124/dmd.110.034629
None ADMET T1/2 4.1 hr 10.1124/dmd.108.020479
None ADMET Vd 3.5 L.kg-1 10.1021/jm00159a022
None ADMET Vdss 0.64 L.kg-1 10.1002/jps.20373
None ADMET Vdss 1.0 L.kg-1 10.1124/dmd.108.020479
None ADMET Vdss 1.3 L.kg-1 10.1002/jps.20373
None ADMET Vdss 1.3 mL/min/kg 10.1002/jps.20373
None ADMET Vdss 1.9 L.kg-1 10.1002/jps.20373
None Hepatotoxicity Alkaline Phosphatase Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity Alkaline Phosphatase Increase - Index Value 2.0 None 10.2174/1570163043334794
None Hepatotoxicity Alkaline Phosphatase Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Hepatotoxicity Composite Activity - Active 0.0 None 10.2174/1570163043334794
None Hepatotoxicity Composite Activity - Marginal 1.0 None 10.2174/1570163043334794
None Hepatotoxicity Composite Activity - Score nan None 10.2174/1570163043334794
None Hepatotoxicity GGT Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity GGT Increase - Index Value 0.4 None 10.2174/1570163043334794
None Hepatotoxicity GGT Increase - Number of Reports 4.0 None 10.2174/1570163043334794
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 0.0 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 0.0 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 0.9 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 3.0 None 10.2174/1570163043334794
None Hepatotoxicity SGOT Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Hepatotoxicity SGPT Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity SGPT Increase - Index Value 2.5 None 10.2174/1570163043334794
None Hepatotoxicity SGPT Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None NON-PROTEIN TARGET Activity nan None 10.1021/acs.jmedchem.9b00258
None NON-PROTEIN TARGET Fu 0.006 None 10.1124/dmd.111.038778
None NON-PROTEIN TARGET Fu 0.01 None 10.1124/dmd.108.020479
None NON-PROTEIN TARGET Fu 0.095 None 10.1021/jm401963n
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) 6.7 % 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 K1 100.0 uM 10.1021/jm00051a017
None No relevant target K2 26.0 uM 10.1021/jm00051a017
None No relevant target LogD 1.18 None 10.1021/jm0000564
None No relevant target LogD7.4 4.25 None 10.1021/jm040760a
None No relevant target Log Kmemb 2.5 None 10.1021/jm0309001
None No relevant target LogP 5.5 None 10.1021/jm021012t
None No relevant target pKa 7.17 None 10.1021/jm040760a
None No relevant target pKa 7.2 None 10.1124/dmd.110.036988
None No relevant target pKa 7.6 None 10.1016/j.ejmech.2009.06.004
None No relevant target pKa 7.6 None 10.1021/jm0000564
None No relevant target pKa_B1 7.26 None 10.6019/CHEMBL3301361
None No relevant target pKa_B2 nan None 10.6019/CHEMBL3301361
None No relevant target Solubility 5010.0 nM 10.1016/j.ejmech.2019.111589
None No relevant target Solubility 7400.0 nM 10.6019/CHEMBL3301361
None No relevant target Solubility 10000.0 nM 10.1016/j.bmcl.2019.126721
None Unchecked Ac50 10.0 uM None
None Unchecked Ac50 12.59 uM None
None Unchecked Ac50 17.78 uM None
None Unchecked Ac50 19.95 uM None
None Unchecked Ac50 28.18 uM None
None Unchecked Ac50 39.81 uM None
None Unchecked AC50 10000.0 nM None
None Unchecked AC50 12589.3 nM None
None Unchecked AC50 17782.8 nM None
None Unchecked AC50 19952.6 nM None
None Unchecked AC50 28190.0 nM None
None Unchecked AC50 39810.7 nM None
None Unchecked Activity 107.0 RFU/min 10.1021/acs.jmedchem.8b00986
None Unchecked Activity nan None 10.1021/np100213a
None Unchecked Activity nan None 10.1128/aac.01184-06
None Unchecked Anticonvulsant activity nan None 10.1016/s0960-894x(03)00535-3
None Unchecked EC50 4700.0 nM 10.1021/acs.jmedchem.8b00986
None Unchecked FC 13.6 None 10.1021/acs.jmedchem.8b00986
None Unchecked Hepatotoxicity (acute) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (association with vascular disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (choleostasis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (chronic liver disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cirrhosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (comment) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cytolytic) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (malignant tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (severe hepatitis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (steatosis) 1.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (successful reintroduction) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked Inhibition 22.7 % 10.1038/nchembio.65
None Unchecked Potency 6309.6 nM None
None Unchecked Potency 8199.5 nM None
None Unchecked Potency 10000.0 nM None
None Unchecked Potency 12589.3 nM None
None Unchecked Potency 16136.6 nM None
None Unchecked Potency 16353.5 nM None
None Unchecked Potency 16360.1 nM None
None Unchecked Potency 25118.9 nM None
None Unchecked Potency 31622.8 nM None
None Unchecked Ratio 0.0 None 10.1093/toxsci/kft176
None Unchecked Ratio 0.004 None 10.1093/toxsci/kft176
None Unchecked Ratio 3.38 None 10.1021/jm9600205
None Unchecked Selectivity Index 3.25 None 10.1016/j.bmc.2010.09.015
None Unchecked Selectivity Index 6.76 None 10.1016/j.bmc.2010.09.015

Metabolism Information