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name Structure Reference Source Properties Activities Metabolism

2-(2-{[3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl 2-methoxyacetate

AlkaPlorer ID: AK008488

Synonym: None

IUPAC Name: [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate

Structure

SMILES: COCC(=O)O[C@]1(CCN(C)CCCC2=NC3=CC=CC=C3N2)CCC2=CC(F)=CC=C2[C@@H]1C(C)C

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InChI: InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1

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InChIKey: HBNPJJILLOYFJU-VMPREFPWSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 495.6390000000002

TPSA？: 67.45

MolLogP？: 5.270900000000005

Number of H-Donors: 1

Number of H-Acceptors: 5

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Canis lupus familiaris Canis familiaris Activity -27.0 % 10.1021/jm800830n
Canis lupus familiaris Canis familiaris Activity -22.0 % 10.1021/jm800830n
Canis lupus familiaris Canis familiaris Activity 30.0 % 10.1021/jm800830n
Canis lupus familiaris Canis familiaris CL 36.0 mL.min-1.kg-1 10.1021/jm991030j
Canis lupus familiaris Canis familiaris Clearance 6.2 ul min-1 10.1021/jm991030j
Homo sapiens A2780 IC50 24230.0 nM 10.1016/j.bmcl.2013.10.049
Homo sapiens A549 Activity 9.6 % 10.1016/j.bmcl.2014.01.071
Homo sapiens A549 Activity 9.6 % 10.1016/j.bmcl.2015.12.010
Homo sapiens A549 Activity 10.0 % 10.1016/j.bmcl.2014.01.071
Homo sapiens A549 Activity 10.0 % 10.1016/j.bmcl.2015.12.010
Homo sapiens A549 Activity 10.9 % 10.1016/j.bmcl.2014.01.071
Homo sapiens A549 Activity 10.9 % 10.1016/j.bmcl.2015.12.010
Homo sapiens A549 Activity 11.2 % 10.1016/j.bmcl.2014.01.071
Homo sapiens A549 Activity 11.2 % 10.1016/j.bmcl.2015.12.010
Homo sapiens A549 Activity 12.0 % 10.1016/j.bmcl.2014.01.071
Homo sapiens A549 Activity 12.0 % 10.1016/j.bmcl.2015.12.010
Homo sapiens A549 Activity 13.4 % 10.1016/j.bmcl.2014.01.071
Homo sapiens A549 Activity 13.4 % 10.1016/j.bmcl.2015.12.010
Homo sapiens A549 Activity 66.1 % 10.1016/j.bmcl.2014.01.071
Homo sapiens A549 Activity 66.1 % 10.1016/j.bmcl.2015.12.010
Homo sapiens A549 Activity 66.8 % 10.1016/j.bmcl.2014.01.071
Homo sapiens A549 Activity 66.8 % 10.1016/j.bmcl.2015.12.010
Homo sapiens A549 IC50 24800.0 nM 10.1016/j.bmcl.2014.01.071
Homo sapiens A549 IC50 24900.0 nM 10.1016/j.bmc.2020.115491
Homo sapiens A549 IC50 31400.0 nM 10.1016/j.bmcl.2015.12.010
Homo sapiens A549 Ratio IC50 2.0 None 10.1016/j.bmcl.2014.01.071
Homo sapiens Acetylcholinesterase AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 14316.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 1580.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 25894.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 23428.3 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-synuclein Potency 29092.9 nM None
Homo sapiens Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Arachidonate 15-lipoxygenase Potency 39810.7 nM None
Homo sapiens Arachidonate 15-lipoxygenase, type II Potency 2511.9 nM None
Homo sapiens Arachidonate 15-lipoxygenase, type II Potency 2818.4 nM None
Homo sapiens Ataxin-2 Potency 15848.9 nM None
Homo sapiens Ataxin-2 Potency 19952.6 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 18348.9 nM None
Homo sapiens Bile salt export pump IC50 25000.0 nM 10.1093/toxsci/kfq269
Homo sapiens Caco-2 logPapp -4.87 None 10.1016/j.bmc.2009.08.022
Homo sapiens Caco-2 logPapp -4.87 None 10.1016/j.bmc.2011.03.011
Homo sapiens Calcium release-activated calcium channel protein 1 IC50 52100.0 nM 10.1016/j.bmc.2016.11.007
Homo sapiens Calcium release-activated calcium channel protein 1 IC50 100000.0 nM 10.1016/j.bmc.2016.11.007
Homo sapiens Cellular tumor antigen p53 Potency 15848.9 nM None
Homo sapiens Cellular tumor antigen p53 Potency 31622.8 nM None
Homo sapiens Cerebroside-sulfatase Potency 4256.2 nM None
Homo sapiens Chromobox protein homolog 1 Potency 44668.4 nM None
Homo sapiens Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cytochrome P450 1A2 AC50 31622.78 nM None
Homo sapiens Cytochrome P450 1A2 IC50 50000.0 nM 10.1124/dmd.112.048264
Homo sapiens Cytochrome P450 2C19 AC50 nan None None
Homo sapiens Cytochrome P450 2C19 IC50 1320.0 nM 10.1124/dmd.112.048264
Homo sapiens Cytochrome P450 2C9 AC50 nan None None
Homo sapiens Cytochrome P450 2C9 IC50 28400.0 nM 10.1124/dmd.112.048264
Homo sapiens Cytochrome P450 2D6 AC50 316.23 nM None
Homo sapiens Cytochrome P450 2D6 Activity nan None None
Homo sapiens Cytochrome P450 2D6 IC50 63.0 nM 10.1016/j.bmcl.2012.10.140
Homo sapiens Cytochrome P450 2D6 IC50 840.0 nM 10.1124/dmd.112.048264
Homo sapiens Cytochrome P450 2D6 Potency 316.2 nM None
Homo sapiens Cytochrome P450 2J2 IC50 2140.0 nM 10.1124/dmd.112.048264
Homo sapiens Cytochrome P450 3A4 AC50 316.23 nM None
Homo sapiens Cytochrome P450 3A4 Activity nan None 10.1124/dmd.111.038505
Homo sapiens Cytochrome P450 3A4 Activity nan None None
Homo sapiens Cytochrome P450 3A4 IC50 130.0 nM 10.1021/jm021012t
Homo sapiens Cytochrome P450 3A4 IC50 300.0 nM 10.1021/jm300065h
Homo sapiens Cytochrome P450 3A4 IC50 470.0 nM 10.1124/dmd.112.048264
Homo sapiens Cytochrome P450 3A4 IC50 140000.0 nM 10.1016/j.bmcl.2015.07.038
Homo sapiens Cytochrome P450 3A4 Inhibition 20.0 % 10.1124/dmd.111.038505
Homo sapiens Cytochrome P450 3A4 Inhibition 80.0 % 10.1124/dmd.111.038505
Homo sapiens Cytochrome P450 3A4 Inhibition nan % 10.1124/dmd.111.038505
Homo sapiens Cytochrome P450 3A4 Ki 280.0 nM 10.1124/dmd.111.038505
Homo sapiens Cytochrome P450 3A4 Ki 2300.0 nM 10.1021/jm300065h
Homo sapiens Cytochrome P450 3A4 Kinact 0.4 /min 10.1021/jm300065h
Homo sapiens Cytochrome P450 3A4 Kinact 0.59 /min 10.1124/dmd.111.038505
Homo sapiens Cytochrome P450 3A4 Ks 0.69 uM 10.1124/dmd.111.038505
Homo sapiens Cytochrome P450 3A4 mechanism based inhibition nan None 10.2174/138920005774330639
Homo sapiens Cytochrome P450 3A4 Potency 316.2 nM None
Homo sapiens Cytochrome P450 3A4 PPB nan % 10.1124/dmd.111.038505
Homo sapiens Cytochrome P450 3A4 Ratio 2143.0 ml/min/umol 10.1124/dmd.111.038505
Homo sapiens Dopamine D1 receptor AC50 10070.7 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor Potency 12589.3 nM None
Homo sapiens Dopamine D3 receptor AC50 825.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 9531.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Flap endonuclease 1 Potency 5972.8 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 HCT-116 IC50 nan None 10.1016/j.bmc.2020.115491
Homo sapiens HEK293 Potency 5171.4 nM None
Homo sapiens HERG AC50 1506.5 nM 10.1038/s41467-023-40064-9
Homo sapiens HERG IC50 580.0 nM 10.1021/acs.jmedchem.7b01236
Homo sapiens HERG IC50 806.0 nM 10.1021/jm800830n
Homo sapiens HERG IC50 1300.0 nM 10.1016/j.bmcl.2015.07.038
Homo sapiens HERG IC50 1340.0 nM 10.1016/j.bmcl.2011.07.087
Homo sapiens HERG IC50 1340.0 nM 10.1016/j.bmcl.2019.03.026
Homo sapiens HERG IC50 1400.0 nM 10.1016/j.bmcl.2004.06.070
Homo sapiens HERG IC50 1400.0 nM 10.1016/j.bmcl.2010.03.084
Homo sapiens HERG IC50 1400.0 nM 10.1016/j.bmcl.2010.11.033
Homo sapiens HERG IC50 1400.0 nM 10.1016/j.bmcl.2012.12.072
Homo sapiens HERG IC50 1430.0 nM 10.1021/jm0208875
Homo sapiens HERG IC50 1445.44 nM 10.1016/j.bmc.2008.04.028
Homo sapiens HERG IC50 1445.44 nM 10.1016/j.bmcl.2005.01.008
Homo sapiens HERG IC50 1445.44 nM 10.1016/j.bmcl.2005.03.080
Homo sapiens HERG IC50 1445.44 nM 10.1016/j.ejmech.2008.11.009
Homo sapiens HERG IC50 1445.44 nM 10.1016/s0960-894x(03)00492-x
Homo sapiens HERG IC50 1800.0 nM 10.1093/cvr/cvr044
Homo sapiens HERG IC50 3300.0 nM 10.1016/j.bmcl.2012.10.140
Homo sapiens HERG Ki 190.0 nM 10.1021/jm0700565
Homo sapiens HERG Ki 353.0 nM 10.1021/jm0700565
Homo sapiens HERG Ratio Ki 1.85 None 10.1021/jm0700565
Homo sapiens Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone deacetylase 6 Inhibition -10.9 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 3.41 % 10.6019/CHEMBL4808148
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 25118.9 nM None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 37685.8 nM None
Homo sapiens Homo sapiens Activity 0.69 % 10.1016/j.ejmech.2009.11.034
Homo sapiens Homo sapiens CL 7.0 mL.min-1.kg-1 10.1021/jm991030j
Homo sapiens Homo sapiens Clearance 0.9 ul min-1 10.1021/jm991030j
Homo sapiens Hypoxia-inducible factor 1 alpha Potency 25118.9 nM None
Homo sapiens Liver microsome Stability 43.0 % 10.1016/j.bmcl.2014.06.026
Homo sapiens Liver microsome Stability 64.0 % 10.1021/ml500187a
Homo sapiens Liver microsomes CL 56.5 mL.min-1.g-1 10.1016/j.bmcl.2012.10.140
Homo sapiens Liver microsomes Drug metabolism nan None 10.1016/j.bmcl.2012.10.140
Homo sapiens MAP kinase ERK2 Potency 19952.6 nM None
Homo sapiens Microtubule-associated protein tau Potency 2818.4 nM None
Homo sapiens Microtubule-associated protein tau Potency 4466.8 nM None
Homo sapiens Monoamine oxidase A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor AC50 979.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 3000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 17726.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 3848.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Niemann-Pick C1 protein Potency 58047.9 nM None
Homo sapiens Norepinephrine transporter AC50 20214.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 32642.7 nM None
Homo sapiens P-glycoprotein 1 Activity 8.9 nM/mg*min 10.1021/jm021012t
Homo sapiens P-glycoprotein 1 Activity 60.0 % 10.1021/jm021012t
Homo sapiens P-glycoprotein 1 Activity nan None 10.1016/j.bbrc.2004.01.156
Homo sapiens P-glycoprotein 1 IC50 1200.0 nM 10.1124/mol.61.5.964
Homo sapiens P-glycoprotein 1 IC50 1500.0 nM 10.1021/jm021012t
Homo sapiens P-glycoprotein 1 IC50 1600.0 nM None
Homo sapiens P-glycoprotein 1 IC50 1800.0 nM 10.1021/jm021012t
Homo sapiens P-glycoprotein 1 Inhibition 60.0 % 10.1021/jm021012t
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 Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Ras-related protein Rab-9A Potency 73078.0 nM None
Homo sapiens Serine/threonine-protein kinase mTOR Potency 10399.2 nM None
Homo sapiens Serine/threonine-protein kinase mTOR Potency 13091.8 nM None
Homo sapiens Serine/threonine-protein kinase mTOR Potency 18492.7 nM None
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 746.1 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 transporter AC50 22786.6 nM 10.1038/s41467-023-40064-9
Homo sapiens SH-SY5Y Potency 28183.8 nM None
Homo sapiens SK-OV-3 IC50 20540.0 nM 10.1016/j.bmcl.2013.10.049
Homo sapiens Sodium channel alpha subunit IC50 980.0 nM 10.1093/cvr/cvr044
Homo sapiens Sodium channel protein type IX alpha subunit IC50 500.0 nM 10.1021/acs.jmedchem.7b01236
Homo sapiens Sodium channel protein type V alpha subunit AC50 880.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Sodium channel protein type V alpha subunit IC50 500.0 nM 10.1021/acs.jmedchem.7b01236
Homo sapiens Sphingomyelin phosphodiesterase Activity 56.4 % 10.1021/jm070524a
Homo sapiens Thrombin AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thrombopoietin Potency 12589.3 nM None
Homo sapiens Thromboxane A2 receptor AC50 3000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 21860.5 nM 10.1038/s41467-023-40064-9
Homo sapiens Vascular endothelial growth factor receptor 2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Voltage-gated L-type calcium channel IC50 156.0 nM 10.1093/cvr/cvr044
Homo sapiens Voltage-gated L-type calcium channel IC50 510.0 nM 10.1038/srep02100
Homo sapiens Voltage-gated L-type calcium channel alpha-1C subunit AC50 47999.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Voltage-gated L-type calcium channel alpha-1C subunit IC50 202.0 nM 10.1016/j.bmcl.2015.07.038
Homo sapiens Voltage-gated L-type calcium channel alpha-1C subunit IC50 250.0 nM 10.1021/acs.jmedchem.7b01236
Homo sapiens Voltage-gated L-type calcium channel alpha-1C subunit IC50 108000.0 nM 10.1002/jat.2784
Homo sapiens Voltage-gated L-type calcium channel alpha-1C subunit IC50 288000.0 nM 10.1002/jat.2784
Homo sapiens Voltage-gated N-type calcium channel alpha-1B subunit IC50 416.0 nM 10.1016/j.bmcl.2010.09.098
Homo sapiens Voltage-gated N-type calcium channel alpha-1B subunit IC50 1340.0 nM 10.1016/j.bmcl.2010.03.084
Homo sapiens Voltage-gated N-type calcium channel alpha-1B subunit Inhibition 57.4 % 10.1016/j.bmcl.2006.05.031
Homo sapiens Voltage-gated N-type calcium channel alpha-1B subunit Inhibition 67.6 % 10.1016/j.bmcl.2004.10.078
Homo sapiens Voltage-gated N-type calcium channel alpha-1B subunit Inhibition 67.6 % 10.1016/j.bmcl.2006.10.024
Homo sapiens Voltage-gated N-type calcium channel alpha-1B subunit Inhibition 67.6 % 10.1016/j.bmcl.2007.08.070
Homo sapiens Voltage-gated N-type calcium channel alpha-1B subunit Inhibition 67.63 % 10.1016/j.bmc.2010.06.082
Homo sapiens Voltage-gated N-type calcium channel alpha-1B subunit Inhibition nan % 10.1016/j.bmc.2016.11.007
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit IC50 64.0 nM 10.1021/acs.jmedchem.7b01236
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit IC50 200.0 nM 10.1016/j.bmc.2011.07.030
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit IC50 560.0 nM 10.1016/j.bmcl.2013.10.049
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit IC50 560.0 nM 10.1016/j.bmcl.2014.01.071
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit IC50 830.0 nM 10.1016/j.bmcl.2010.05.030
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit IC50 830.0 nM 10.1016/j.bmcl.2012.12.072
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit IC50 840.0 nM 10.1016/j.bmc.2006.10.013
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit IC50 840.0 nM 10.1016/j.bmcl.2004.04.090
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit IC50 860.0 nM 10.1016/j.bmcl.2010.05.030
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit IC50 1000.0 nM 10.1016/j.bmc.2010.06.082
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit IC50 1340.0 nM 10.1016/j.bmc.2006.11.004
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit IC50 1340.0 nM 10.1016/j.bmc.2010.06.082
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit IC50 1340.0 nM 10.1016/j.bmc.2020.115491
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit IC50 1340.0 nM 10.1016/j.bmcl.2004.10.078
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit IC50 1340.0 nM 10.1016/j.bmcl.2006.05.031
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit IC50 1340.0 nM 10.1016/j.bmcl.2006.10.024
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit IC50 1340.0 nM 10.1016/j.bmcl.2006.10.042
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit IC50 1340.0 nM 10.1016/j.bmcl.2007.08.070
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit IC50 1340.0 nM 10.1016/j.bmcl.2008.06.037
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit IC50 1340.0 nM 10.1016/j.bmcl.2010.03.084
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit IC50 1340.0 nM 10.1016/j.bmcl.2010.11.033
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit IC50 1340.0 nM 10.1016/j.bmcl.2015.12.010
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit IC50 1430.0 nM 10.1016/j.bmc.2006.09.051
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit Inhibition 55.1 % 10.1016/j.bmcl.2013.10.049
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit Inhibition 55.1 % 10.1016/j.bmcl.2014.01.071
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit Inhibition 77.6 % 10.1016/j.bmcl.2007.08.070
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit Inhibition 78.17 % 10.1016/j.bmc.2006.11.004
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit Inhibition 78.92 % 10.1016/j.bmcl.2010.03.084
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit Inhibition 78.92 % 10.1016/j.bmcl.2010.11.033
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit Inhibition 78.95 % 10.1016/j.bmcl.2011.07.087
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit Inhibition 79.2 % 10.1016/j.bmc.2016.06.006
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit Inhibition 80.0 % 10.1016/j.bmcl.2010.05.030
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit Inhibition 81.0 % 10.1016/j.bmcl.2012.12.072
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit Inhibition 81.0 % 10.1016/j.bmcl.2019.03.026
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit Inhibition 89.8 % 10.1016/j.bmcl.2006.05.031
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit Inhibition 95.9 % 10.1016/j.bmc.2006.11.004
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit Inhibition 95.9 % 10.1016/j.bmc.2020.115491
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit Inhibition 95.9 % 10.1016/j.bmcl.2004.04.090
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit Inhibition 95.9 % 10.1016/j.bmcl.2004.10.078
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit Inhibition 95.9 % 10.1016/j.bmcl.2006.10.024
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit Inhibition 95.9 % 10.1016/j.bmcl.2007.08.070
Homo sapiens Voltage-gated T-type calcium channel alpha-1G subunit Inhibition 95.9 % 10.1016/j.bmcl.2008.06.037
Homo sapiens Voltage-gated T-type calcium channel alpha-1H subunit IC50 32.0 nM 10.1016/j.bmcl.2010.09.098
Homo sapiens Voltage-gated T-type calcium channel alpha-1H subunit IC50 130.0 nM 10.1016/j.bmcl.2007.11.103
Homo sapiens Voltage-gated T-type calcium channel alpha-1H subunit IC50 130.0 nM 10.1021/acs.jmedchem.7b01236
Homo sapiens Voltage-gated T-type calcium channel alpha-1H subunit IC50 181.0 nM 10.1016/j.bmcl.2015.07.038
Homo sapiens Voltage-gated T-type calcium channel alpha-1H subunit IC50 1000.0 nM 10.1016/j.bmc.2010.06.082
Homo sapiens Voltage-gated T-type calcium channel alpha-1H subunit IC50 1000.0 nM 10.1016/j.bmcl.2012.10.140
Homo sapiens Voltage-gated T-type calcium channel alpha-1H subunit IC50 nan None 10.1016/j.bmc.2020.115491
Homo sapiens Voltage-gated T-type calcium channel alpha-1H subunit Inhibition 76.0 % 10.1016/j.bmc.2016.06.006
Homo sapiens Voltage-gated T-type calcium channel alpha-1H subunit Inhibition 76.0 % 10.1016/j.bmcl.2019.03.026
Homo sapiens Voltage-gated T-type calcium channel alpha-1H subunit Inhibition 86.0 % 10.1016/j.bmc.2006.11.004
Homo sapiens Voltage-gated T-type calcium channel alpha-1H subunit Inhibition 86.0 % 10.1016/j.bmcl.2004.04.090
Homo sapiens Voltage-gated T-type calcium channel alpha-1H subunit Inhibition 86.0 % 10.1016/j.bmcl.2004.10.078
Homo sapiens Voltage-gated T-type calcium channel alpha-1H subunit Inhibition 86.0 % 10.1016/j.bmcl.2006.05.031
Homo sapiens Voltage-gated T-type calcium channel alpha-1H subunit Inhibition 86.0 % 10.1016/j.bmcl.2006.10.024
Homo sapiens Voltage-gated T-type calcium channel alpha-1H subunit Inhibition nan % 10.1016/j.bmc.2020.115491
Homo sapiens Voltage-gated T-type calcium channel alpha-1I subunit IC50 126.0 nM 10.1021/jm800830n
Homo sapiens Voltage-gated T-type calcium channel alpha-1I subunit IC50 130.0 nM 10.1021/acs.jmedchem.7b01236
Homo sapiens Voltage-gated T-type calcium channel alpha-1I subunit IC50 1000.0 nM 10.1016/j.bmc.2010.06.082
Homo sapiens Voltage-gated T-type calcium channel alpha-1I subunit IC50 nan None 10.1016/j.bmc.2020.115491
Homo sapiens Voltage-gated T-type calcium channel alpha-1I subunit Inhibition nan % 10.1016/j.bmc.2020.115491
Mus musculus Nuclear receptor ROR-gamma Potency 35481.3 nM None
Mus musculus P-glycoprotein 1 IC50 10000.0 nM 10.1021/jm021012t
Mus musculus P-glycoprotein 3 IC50 7400.0 nM 10.1021/jm021012t
Mus musculus P-glycoprotein 3 Ratio 1.3 None 10.1021/jm021012t
Mus musculus P-glycoprotein 3 Ratio 2.7 None 10.1021/jm021012t
Mus musculus P-glycoprotein 3 Ratio 3.5 None 10.1021/jm021012t
Plasmodium yoelii yoelii Plasmodium yoelii yoelii IC50 0.873 nM 10.1021/jm201095h
Plasmodium yoelii yoelii Plasmodium yoelii yoelii IC50 0.873 nM 10.1128/aac.01043-07
Rattus norvegicus Cacna1b/Cacnb3 IC50 1000.0 nM 10.1021/acs.jmedchem.7b01236
Rattus norvegicus GABA receptor alpha-1 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Heart EC50 26.0 nM 10.1016/j.bmcl.2015.07.038
Rattus norvegicus Muscarinic acetylcholine receptor M1 Potency 17782.8 nM None
Rattus norvegicus Muscarinic acetylcholine receptor M1 Potency 35481.3 nM None
Rattus norvegicus Rattus norvegicus ABC 437.0 mmHg.hr 10.1016/j.bmcl.2015.07.038
Rattus norvegicus Rattus norvegicus Activity 32.0 mmHg 10.1016/j.bmcl.2015.07.038
Rattus norvegicus Rattus norvegicus CL 94.0 mL.min-1.kg-1 10.1021/jm991030j
Rattus norvegicus Rattus norvegicus Clearance 5.4 ul min-1 10.1021/jm991030j
Rattus norvegicus Sodium channel protein type II alpha subunit IC50 500.0 nM 10.1021/acs.jmedchem.7b01236
Rattus norvegicus Sodium channel protein type IV alpha subunit IC50 500.0 nM 10.1021/acs.jmedchem.7b01236
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 354.8 nM None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 501.2 nM None
Rattus norvegicus Transient receptor potential cation channel subfamily M member 8 Inhibition nan % 10.1016/j.bmc.2016.11.007
Rattus norvegicus Vanilloid receptor Inhibition nan % 10.1016/j.bmc.2016.11.007
Rattus norvegicus Voltage-gated L-type calcium channel IC50 7000.0 nM 10.1016/j.bmcl.2007.11.103
Rattus norvegicus Voltage-gated L-type calcium channel alpha-1C subunit IC50 1100.0 nM None
Saccharomyces cerevisiae Saccharomyces cerevisiae Potency 16360.1 nM None
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition -6.34 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.43 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index -0.2948 None 10.1101/2020.04.03.023846
None ADMET CL 4.0 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET delta logD -0.9 None 10.1021/jm0000564
None ADMET EFTPC 9.0 nM 10.1093/cvr/cvr044
None ADMET F 79.0 % 10.1021/jm0000564
None ADMET log10(%HIA +10) 1.898 None 10.1016/j.ejmech.2010.11.005
None ADMET logPapp -4.87 None 10.1124/dmd.111.041665
None ADMET MRT 13.0 hr 10.1124/dmd.108.020479
None ADMET Stability nan % 10.1016/j.bmcl.2019.03.026
None ADMET T1/2 13.0 hr 10.1124/dmd.108.020479
None ADMET Vdss 3.1 L.kg-1 10.1124/dmd.108.020479
None Hepatocyte TC50 6.79 10'4nM 10.1128/aac.01043-07
None Hepatotoxicity DILI positive/negative 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx1000865
None Hepatotoxicity Hepatotoxicity nan None 10.1124/dmd.110.035113
None NON-PROTEIN TARGET EC30 2.9 uM 10.1016/j.bmc.2011.07.030
None NON-PROTEIN TARGET Fu 0.005 None 10.1124/dmd.108.020479
None NON-PROTEIN TARGET IC50 18400.0 nM 10.1016/j.bmcl.2014.01.071
None NON-PROTEIN TARGET IC50 35260.0 nM 10.1016/j.bmcl.2013.10.049
None NON-PROTEIN TARGET MPE 17.29 % 10.1016/j.ejmech.2016.07.032
None NON-PROTEIN TARGET MPE 25.25 % 10.1016/j.ejmech.2016.07.032
None NON-PROTEIN TARGET MPE 34.77 % 10.1016/j.ejmech.2016.07.032
None NON-PROTEIN TARGET MPE 41.44 % 10.1016/j.ejmech.2016.07.032
None NON-PROTEIN TARGET MPE 41.76 % 10.1016/j.ejmech.2016.07.032
None NON-PROTEIN TARGET MPE 43.19 % 10.1016/j.ejmech.2016.07.032
None NON-PROTEIN TARGET MPE 57.37 % 10.1016/j.ejmech.2016.07.032
None NON-PROTEIN TARGET MPE 63.33 % 10.1016/j.ejmech.2016.07.032
None NON-PROTEIN TARGET MPE 72.78 % 10.1016/j.ejmech.2016.07.032
None NON-PROTEIN TARGET MPE 92.23 % 10.1016/j.ejmech.2016.07.032
None NON-PROTEIN TARGET MPE 145.05 % 10.1016/j.ejmech.2016.07.032
None NON-PROTEIN TARGET MPE 156.75 % 10.1016/j.ejmech.2016.07.032
None No relevant target LogD 1.25 None 10.1021/jm0000564
None No relevant target LogD 1.96 None 10.1016/j.ejmech.2008.11.009
None No relevant target LogD 3.66 None 10.1124/dmd.111.041665
None No relevant target LogP 3.86 None 10.1021/jm070524a
None No relevant target LogP 6.2 None 10.1021/jm021012t
None No relevant target pKa 9.3 None 10.1021/jm0000564
None Unchecked IC50 7.0 nM 10.1021/jm800830n
None Unchecked IC50 1000.0 nM 10.1016/j.bmc.2018.07.023
None Unchecked IC50 1000.0 nM 10.1021/acs.jmedchem.7b01236
None Unchecked IC50 4320.0 nM 10.1021/acs.jmedchem.8b00035
None Unchecked IC50 10000.0 nM 10.1016/j.bmc.2010.06.082
None Unchecked Potency 1412.5 nM None
None Unchecked Potency 4466.8 nM None
None Unchecked Potency 7304.8 nM None
None Unchecked Potency 8912.5 nM None
None Unchecked Potency 19952.6 nM None
None Unchecked Potency 29092.9 nM None
None Unchecked Potency 31622.8 nM None
None Unchecked Potency 35481.3 nM None
None Unchecked Ratio 1.4 None 10.1016/j.bmcl.2006.10.024
None Unchecked Ratio 1.6 None 10.1016/j.bmcl.2006.05.031
None Unchecked Ratio IC50 1.69 None 10.1016/j.bmcl.2012.12.072
None Unchecked Ratio IC50 13.0 None 10.1016/j.bmcl.2010.09.098
None Unchecked Selectivity 1.4 None 10.1016/j.bmcl.2004.10.078
None Unchecked Selectivity Index 77000.0 None 10.1128/aac.01043-07
None Unchecked Selectivity ratio 1.4 None 10.1016/j.bmcl.2007.08.070
None Unchecked Selectivity ratio 10.0 None 10.1021/jm800830n

Metabolism Information