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name Structure Reference Source Properties Activities Metabolism

(3-{2-azatricyclo[9.4.0.0³,?]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propyl)(methyl)amine

AlkaPlorer ID: AK118769

Synonym: None

IUPAC Name: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine

Structure

SMILES: CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C21

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InChI: InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3

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InChIKey: HCYAFALTSJYZDH-UHFFFAOYSA-N

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Reference

PubChem CID: 2995

CAS: 300-87-8

NPASS: NPC330079

COCONUT: CNP0309899

Source

Species Genus Family Order Class Phylum Kingdom Domain
Verongula rigida Verongula Aplysinidae Verongiida Demospongiae Porifera Metazoa Eukaryota

Properties Information

Molecule Weight: 266.388

TPSA？: 15.27

MolLogP？: 3.5328000000000026

Number of H-Donors: 1

Number of H-Acceptors: 2

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bos taurus Progesterone receptor IC50 nan None None
Bos taurus Progesterone receptor Ki nan None None
Caenorhabditis elegans Caenorhabditis elegans Activity -6.0 % 10.1038/nature05991
Caenorhabditis elegans Caenorhabditis elegans Activity -2.0 % 10.1038/nature05991
Caenorhabditis elegans Caenorhabditis elegans Activity 3.0 % 10.1038/nature05991
Canis lupus familiaris Brain Fu 0.017 None 10.1124/dmd.111.038778
Canis lupus familiaris MDCK logPapp -5.05 None 10.1021/jm901846t
Cavia porcellus Histamine H2 receptor IC50 3800.0 nM 10.1021/jm9910369
Cavia porcellus Histamine H2 receptor K0.5 45.4 nM 10.1021/jm980428x
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
Cavia porcellus Voltage-dependent L-type calcium channel subunit alpha-1C IC50 1709.0 nM 10.1002/jat.2784
Cavia porcellus Voltage-dependent L-type calcium channel subunit alpha-1C IC50 1709.0 nM 10.1093/cvr/cvr044
Felis catus Felis catus Relative activity 25.0 % 10.1016/s0960-894x(01)00588-1
Felis catus Felis catus Relative activity 75.0 % 10.1016/s0960-894x(01)00588-1
Felis catus Felis catus Relative activity 100.0 % 10.1016/s0960-894x(01)00588-1
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 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor IC50 nan None None
Homo sapiens Adenosine A3 receptor Ki nan None None
Homo sapiens Alpha-1a adrenergic receptor AC50 570.0 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 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor IC50 nan None None
Homo sapiens Alpha-2a adrenergic receptor Ki nan None None
Homo sapiens Alpha-2b adrenergic receptor AC50 2200.0 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 5100.0 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 Arachidonate 15-lipoxygenase, type II Potency 12589.3 nM None
Homo sapiens Ataxin-2 Potency 14125.4 nM None
Homo sapiens Ataxin-2 Potency 22387.2 nM None
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 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor IC50 nan None None
Homo sapiens Beta-2 adrenergic receptor Ki nan None None
Homo sapiens Beta-3 adrenergic receptor IC50 nan None None
Homo sapiens Beta-3 adrenergic receptor Ki nan None None
Homo sapiens Bile salt export pump IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Bile salt export pump IC50 135000.0 nM 10.1093/toxsci/kfq269
Homo sapiens Bile salt export pump IC50 150400.0 nM 10.1124/dmd.112.047068
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 Caco-2 logPapp -4.67 None 10.1016/j.bmc.2009.08.022
Homo sapiens Caco-2 logPapp -4.64 None 10.1016/j.bmc.2011.03.011
Homo sapiens Calcitonin receptor IC50 nan None None
Homo sapiens Calcitonin receptor Ki nan None None
Homo sapiens Canalicular multispecific organic anion transporter 1 Activity 57.0 % 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 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 Cerebroside-sulfatase Potency 21331.3 nM 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 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 AC50 12589.25 nM None
Homo sapiens Cytochrome P450 1A2 AC50 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 AC50 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 AC50 nan None None
Homo sapiens Cytochrome P450 2C9 FC 0.7 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 AC50 3981.07 nM None
Homo sapiens Cytochrome P450 2D6 AC50 25118.86 nM None
Homo sapiens Cytochrome P450 2D6 Activity nan None None
Homo sapiens Cytochrome P450 2D6 FC 0.7 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 2D6 Potency 3981.1 nM None
Homo sapiens Cytochrome P450 2D6 Potency 25118.9 nM None
Homo sapiens Cytochrome P450 2E1 IC50 nan None None
Homo sapiens Cytochrome P450 2E1 Ki nan None None
Homo sapiens Cytochrome P450 2J2 IC50 50000.0 nM 10.1124/dmd.112.048264
Homo sapiens Cytochrome P450 3A4 AC50 12589.25 nM None
Homo sapiens Cytochrome P450 3A4 AC50 19952.62 nM None
Homo sapiens Cytochrome P450 3A4 FC 0.7 None 10.1016/j.bmcl.2016.06.088
Homo sapiens Cytochrome P450 3A4 IC50 nan None None
Homo sapiens Cytochrome P450 3A4 Ki nan None None
Homo sapiens Cytochrome P450 3A4 Potency 12589.3 nM None
Homo sapiens Cytochrome P450 3A4 Potency 19952.6 nM None
Homo sapiens Delta opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Delta opioid receptor IC50 nan None None
Homo sapiens Delta opioid receptor Ki nan None None
Homo sapiens DG-75 Activity nan None 10.1016/j.bmcl.2013.01.020
Homo sapiens DG-75 IC50 39810.0 nM 10.1016/j.bmcl.2013.01.020
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 D1 receptor Potency 1835.5 nM None
Homo sapiens Dopamine D1 receptor Potency 11220.2 nM None
Homo sapiens Dopamine D2 receptor AC50 8400.0 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 1700.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor IC50 nan None None
Homo sapiens Dopamine D3 receptor Ki nan None None
Homo sapiens Dopamine D4 receptor IC50 nan None None
Homo sapiens Dopamine D4 receptor Ki nan None None
Homo sapiens Dopamine transporter AC50 12999.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter IC50 9900.0 nM 10.1126/science.1147614
Homo sapiens Dopamine transporter IC50 17700.0 nM 10.1126/science.1147614
Homo sapiens Dopamine transporter IC50 47900.0 nM 10.1126/science.1147614
Homo sapiens Dopamine transporter IC50 50500.0 nM 10.1126/science.1147614
Homo sapiens Dopamine transporter IC50 82000.0 nM 10.1128/aac.00669-07
Homo sapiens Dopamine transporter IC50 nan None None
Homo sapiens Dopamine transporter Ki 0.49 nM 10.1021/jm0100180
Homo sapiens Dopamine transporter Ki 3000.0 nM 10.1021/jm9706729
Homo sapiens Dopamine transporter Ki nan None None
Homo sapiens Dopamine transporter Ratio 11.5 None 10.1021/jm9706729
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 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 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 IC50 nan None None
Homo sapiens Estrogen receptor beta Ki nan None None
Homo sapiens Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Geminin Potency 14319.4 nM None
Homo sapiens Ghrelin receptor AC50 25000.0 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 Glutaminase kidney isoform, mitochondrial Potency 12589.3 nM None
Homo sapiens HeLa Activity nan None 10.1016/j.bmcl.2013.01.020
Homo sapiens HeLa IC50 17780.0 nM 10.1016/j.bmcl.2013.01.020
Homo sapiens Hepatocyte CL 10.3 mL.min-1.kg-1 10.1016/j.ejmech.2008.07.027
Homo sapiens Hepatocyte logCL 1.013 None 10.1016/j.ejmech.2008.07.027
Homo sapiens HERG AC50 1900.0 nM 10.1038/s41467-023-40064-9
Homo sapiens HERG IC50 1380.38 nM 10.1016/j.bmc.2008.04.028
Homo sapiens HERG IC50 1380.38 nM 10.1016/j.bmcl.2005.03.080
Homo sapiens HERG IC50 1380.38 nM 10.1016/j.ejmech.2010.11.042
Homo sapiens HERG IC50 1390.0 nM 10.1021/jm900002x
Homo sapiens HERG IC50 1390.0 nM 10.1093/cvr/cvr044
Homo sapiens HERG IC50 1513.56 nM 10.1016/s0960-894x(03)00492-x
Homo sapiens HERG IC50 27849.7 nM None
Homo sapiens HERG Ki 22816.6 nM None
Homo sapiens Histamine H1 receptor AC50 140.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H1 receptor IC50 nan None None
Homo sapiens Histamine H1 receptor Ki nan None None
Homo sapiens Histamine H2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H2 receptor IC50 nan None None
Homo sapiens Histamine H2 receptor Ki nan None None
Homo sapiens Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H3 receptor Ki 5000.0 nM 10.1021/jm100666w
Homo sapiens Histone deacetylase 6 Inhibition 2.21 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 17.6 % 10.6019/CHEMBL4808148
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 33587.5 nM None
Homo sapiens HMG-CoA reductase IC50 nan None None
Homo sapiens HMG-CoA reductase Ki nan None None
Homo sapiens Homo sapiens % absorbed 100.0 % 10.1021/jm001020e
Homo sapiens Homo sapiens Activity 1.0 % 10.1016/j.ejmech.2009.11.034
Homo sapiens Homo sapiens CL 10.8 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 CL_renal 0.2 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL_renal 0.2 mL.min-1.kg-1 10.1021/jm901371v
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 F 70.0 % 10.1021/jm901846t
Homo sapiens Homo sapiens Fa 1.0 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fa 100.0 % 10.1021/jm991156g
Homo sapiens Homo sapiens F_fraction 0.4 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fg 0.75 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fh 0.53 None 10.1021/jm901371v
Homo sapiens Homo sapiens Log Pe -4.6 None 10.1021/jm001020e
Homo sapiens Homo sapiens Vdss 15.0 L.kg-1 10.1021/jm901371v
Homo sapiens Huntingtin Potency 35481.3 nM None
Homo sapiens Interleukin-8 receptor A IC50 nan None None
Homo sapiens Interleukin-8 receptor A Ki nan None None
Homo sapiens Interleukin-8 receptor B IC50 nan None None
Homo sapiens Interleukin-8 receptor B Ki nan None None
Homo sapiens Kappa opioid receptor AC50 29999.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Kappa opioid receptor IC50 nan None None
Homo sapiens Kappa opioid receptor Ki nan None None
Homo sapiens Leukocyte common antigen IC50 nan None None
Homo sapiens Leukocyte common antigen Ki nan None None
Homo sapiens Leukocyte elastase IC50 nan None None
Homo sapiens Leukocyte elastase Ki nan None None
Homo sapiens MAP kinase ERK1 IC50 nan None None
Homo sapiens MAP kinase ERK1 Ki nan None None
Homo sapiens MAP kinase ERK2 IC50 nan None None
Homo sapiens MAP kinase ERK2 Ki nan None None
Homo sapiens MAP kinase ERK2 Potency 7.9 nM 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 IC50 nan None None
Homo sapiens Melanocortin receptor 4 Ki nan None None
Homo sapiens Melanocortin receptor 5 IC50 nan None None
Homo sapiens Melanocortin receptor 5 Ki nan None None
Homo sapiens Monoamine oxidase A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoamine oxidase A IC50 nan None None
Homo sapiens Monoamine oxidase A Ki nan None None
Homo sapiens Motilin receptor AC50 30000.0 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 IC50 nan None None
Homo sapiens Mu opioid receptor Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 3600.0 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 4700.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M2 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M3 AC50 2900.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M3 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M3 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M4 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M4 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M5 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M5 Ki nan None None
Homo sapiens Neurokinin 1 receptor IC50 nan None None
Homo sapiens Neurokinin 1 receptor Ki nan None None
Homo sapiens Neurokinin 2 receptor IC50 nan None None
Homo sapiens Neurokinin 2 receptor Ki nan None None
Homo sapiens 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 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 2 Ki nan None None
Homo sapiens Norepinephrine transporter AC50 14.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter Activity 87.0 % 10.1021/np50094a001
Homo sapiens Norepinephrine transporter Activity nan None 10.1074/jbc.m610813200
Homo sapiens Norepinephrine transporter IC50 0.93 nM 10.1016/j.bmcl.2013.01.025
Homo sapiens Norepinephrine transporter IC50 0.93 nM 10.1021/np060207r
Homo sapiens Norepinephrine transporter IC50 1.5 nM 10.1016/j.bmcl.2013.08.062
Homo sapiens Norepinephrine transporter IC50 3.3 nM 10.1021/jm901559e
Homo sapiens Norepinephrine transporter IC50 3.4 nM 10.1016/j.bmcl.2008.10.026
Homo sapiens Norepinephrine transporter IC50 3.4 nM 10.1016/j.bmcl.2009.03.054
Homo sapiens Norepinephrine transporter IC50 3.4 nM 10.1016/j.bmcl.2009.07.050
Homo sapiens Norepinephrine transporter IC50 3.4 nM 10.1016/j.bmcl.2009.07.053
Homo sapiens Norepinephrine transporter IC50 3.4 nM 10.1016/j.bmcl.2010.03.059
Homo sapiens Norepinephrine transporter IC50 3.4 nM 10.1021/jm200733r
Homo sapiens Norepinephrine transporter IC50 3.4 nM 10.1021/jm8002262
Homo sapiens Norepinephrine transporter IC50 3.4 nM 10.1021/jm900888c
Homo sapiens Norepinephrine transporter IC50 3.4 nM 10.1021/jm901559e
Homo sapiens Norepinephrine transporter IC50 3.9 nM 10.1016/j.bmcl.2008.08.060
Homo sapiens Norepinephrine transporter IC50 3.917 nM 10.1016/j.ejmech.2021.114045
Homo sapiens Norepinephrine transporter IC50 4.2 nM 10.1128/aac.00669-07
Homo sapiens Norepinephrine transporter IC50 nan None None
Homo sapiens Norepinephrine transporter Inhibition 49.0 % 10.1016/j.bmcl.2013.01.025
Homo sapiens Norepinephrine transporter Inhibition 50.0 % 10.1016/j.bmc.2021.116509
Homo sapiens Norepinephrine transporter Inhibition 50.0 % 10.1021/acs.jmedchem.6b00571
Homo sapiens Norepinephrine transporter Kd 0.83 nM 10.1021/jm100666w
Homo sapiens Norepinephrine transporter Ki 0.6 nM 10.1016/j.bmc.2009.09.023
Homo sapiens Norepinephrine transporter Ki 0.92 nM 10.1016/j.bmcl.2013.01.025
Homo sapiens Norepinephrine transporter Ki 1.0 nM 10.1016/j.bmc.2006.10.065
Homo sapiens Norepinephrine transporter Ki 1.1 nM 10.1016/j.bmcl.2013.12.024
Homo sapiens Norepinephrine transporter Ki 1.148 nM 10.1016/j.bmcl.2013.12.024
Homo sapiens Norepinephrine transporter Ki 2.1 nM 10.1021/jm100053t
Homo sapiens Norepinephrine transporter Ki 2.1 nM 10.1021/jm200733r
Homo sapiens Norepinephrine transporter Ki 2.1 nM 10.1021/jm8002262
Homo sapiens Norepinephrine transporter Ki 2.1 nM 10.1021/jm900888c
Homo sapiens Norepinephrine transporter Ki 2.5 nM 10.1021/acs.jmedchem.6b00571
Homo sapiens Norepinephrine transporter Ki 3.0 nM 10.1016/j.bmc.2021.116509
Homo sapiens Norepinephrine transporter Ki 3.4 nM 10.1021/jm100053t
Homo sapiens Norepinephrine transporter Ki 5.11 nM 10.1021/jm900847b
Homo sapiens Norepinephrine transporter Ki 580.0 nM 10.1021/np50094a001
Homo sapiens Norepinephrine transporter Ki nan None None
Homo sapiens Nuclear factor NF-kappa-B p105 subunit Potency 10000.0 nM None
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/j.bbrc.2004.01.156
Homo sapiens P-glycoprotein 1 Activity nan None 10.1124/jpet.102.039255
Homo sapiens P-glycoprotein 1 Inhibition 12.8 % 10.1124/jpet.102.039255
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 Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Protein kinase C alpha IC50 nan None None
Homo sapiens Protein kinase C alpha Ki nan None None
Homo sapiens Receptor protein-tyrosine kinase erbB-2 IC50 nan None None
Homo sapiens Receptor protein-tyrosine kinase erbB-2 Ki nan None None
Homo sapiens Serine/threonine-protein kinase mTOR Potency 14689.2 nM None
Homo sapiens Serine/threonine-protein kinase mTOR Potency 26121.6 nM None
Homo sapiens Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform IC50 nan None None
Homo sapiens Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform Ki nan None None
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 18999.8 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 160.0 nM 10.1016/s0960-894x(01)00023-3
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki nan None None
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 26999.8 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 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 3200.0 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 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 3a (5-HT3a) receptor Inhibition 50.0 % 10.1016/j.ejmech.2008.12.003
Homo sapiens Serotonin 6 (5-HT6) receptor IC50 nan None None
Homo sapiens Serotonin 6 (5-HT6) receptor Ki nan None None
Homo sapiens Serotonin transporter AC50 120.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter IC50 52.4 nM 10.1126/science.1147614
Homo sapiens Serotonin transporter IC50 64.0 nM 10.1128/aac.00669-07
Homo sapiens Serotonin transporter IC50 108.0 nM 10.1126/science.1147614
Homo sapiens Serotonin transporter IC50 560.0 nM 10.1016/j.bmcl.2013.01.020
Homo sapiens Serotonin transporter IC50 nan None None
Homo sapiens Serotonin transporter Ki 20.0 nM 10.1021/jm100666w
Homo sapiens Serotonin transporter Ki nan None None
Homo sapiens Serum albumin Kd 851138.04 nM 10.1021/jm7012826
Homo sapiens Serum albumin Log K' 0.61 None 10.1021/jm010960b
Homo sapiens SH-SY5Y Potency 22387.2 nM None
Homo sapiens Sigma opioid receptor IC50 nan None None
Homo sapiens Sigma opioid receptor Ki nan None None
Homo sapiens Sodium channel alpha subunits; brain (Types I, II, III) IC50 2400.0 nM 10.1021/jm00381a019
Homo sapiens Sodium channel alpha subunits; brain (Types I, II, III) Inhibition 80.3 % 10.1021/jm00381a019
Homo sapiens Sodium channel protein type V alpha subunit AC50 2000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Sodium channel protein type V alpha subunit IC50 1520.0 nM 10.1093/cvr/cvr044
Homo sapiens Solute carrier family 22 member 1 IC50 9180.0 nM 10.1021/acs.jmedchem.6b01317
Homo sapiens Solute carrier family 22 member 1 IC50 56800.0 nM 10.1021/jm8003152
Homo sapiens Solute carrier family 22 member 1 Inhibition 84.3 % 10.1021/jm8003152
Homo sapiens Solute carrier family 22 member 1 Ki 5360.0 nM None
Homo sapiens Solute carrier family 22 member 2 Ki 16000.0 nM 10.1089/dna.1997.16.871
Homo sapiens Solute carrier family 22 member 3 Ki 14000.0 nM 10.1152/ajprenal.2000.279.3.f449
Homo sapiens Solute carrier family 22 member 5 Activity 0.0 % None
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 25.9 % 10.1021/jm300212s
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 3.2 % 10.1021/jm300212s
Homo sapiens Solute carrier organic anion transporter family member 2B1 Inhibition -4.4 % 10.1021/jm300212s
Homo sapiens Sphingomyelin phosphodiesterase Activity 20.0 % 10.1016/j.ejmech.2017.09.021
Homo sapiens Thrombopoietin Potency 12589.3 nM None
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 UDP-glucuronosyltransferase 1-10 Activity 0.0 pm/min/mg 10.1146/annurev.pharmtox.40.1.581
Homo sapiens UDP-glucuronosyltransferase 1-3 Activity 0.0 pm/min/mg 10.1146/annurev.pharmtox.40.1.581
Homo sapiens UDP-glucuronosyltransferase 1-7 Activity 0.0 pm/min/mg 10.1146/annurev.pharmtox.40.1.581
Homo sapiens UDP-glucuronosyltransferase 1A4 Activity 0.0 pm/min/mg 10.1146/annurev.pharmtox.40.1.581
Homo sapiens Vascular endothelial growth factor receptor 1 IC50 nan None None
Homo sapiens Vascular endothelial growth factor receptor 1 Ki nan None None
Homo sapiens Vasoactive intestinal polypeptide receptor 1 IC50 nan None None
Homo sapiens Vasoactive intestinal polypeptide receptor 1 Ki nan None None
Homo sapiens Vasopressin V1a receptor 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
Homo sapiens Voltage-gated N-type calcium channel alpha-1B subunit IC50 11000.0 nM 10.1039/d1md00331c
Macaca fascicularis Brain Fu 0.012 None 10.1124/dmd.111.038778
Mus musculus Brain Fu 0.011 None 10.1124/dmd.111.038778
Mus musculus Mus musculus Activity 25.0 % 10.1021/jm8002262
Mus musculus Mus musculus Activity 30.0 % 10.1021/jm8002262
Mus musculus Mus musculus Activity 223.0 % 10.1021/jm1006269
Mus musculus Mus musculus Activity nan None 10.1016/j.bmcl.2011.01.016
Mus musculus Mus musculus Activity nan None 10.1016/j.bmcl.2013.08.072
Mus musculus Mus musculus Activity nan None 10.1021/acs.jnatprod.9b01107
Mus musculus Mus musculus Activity nan None 10.1021/jm8002262
Mus musculus Mus musculus EC50 70.0 nM 10.1021/jm00145a005
Mus musculus Mus musculus EC50 12000.0 nM 10.1021/jm00145a005
Mus musculus Mus musculus ED 1.8 mg kg-1 10.1021/jm00384a040
Mus musculus Mus musculus ED 3.3 mg kg-1 10.1021/jm00384a040
Mus musculus Mus musculus ED 33.1 mg kg-1 10.1021/jm00384a040
Mus musculus Mus musculus ED 40.3 mg kg-1 10.1021/jm00384a040
Mus musculus Mus musculus ED50 0.05 mg.kg-1 10.1021/jm00391a028
Mus musculus Mus musculus ED50 0.07 mg.kg-1 10.1021/jm00375a017
Mus musculus Mus musculus ED50 0.07 mg.kg-1 10.1021/jm00391a028
Mus musculus Mus musculus ED50 0.3 mg.kg-1 10.1021/jm00137a025
Mus musculus Mus musculus ED50 0.8 mg.kg-1 10.1021/jm00133a016
Mus musculus Mus musculus ED50 0.8 mg.kg-1 10.1021/jm00197a013
Mus musculus Mus musculus ED50 0.8 mg.kg-1 10.1021/jm00214a039
Mus musculus Mus musculus ED50 0.8 mg.kg-1 10.1021/jm00361a009
Mus musculus Mus musculus ED50 0.94 mg.kg-1 10.1021/jm00401a031
Mus musculus Mus musculus ED50 1.4 mg.kg-1 10.1021/jm00383a002
Mus musculus Mus musculus ED50 1.6 mg.kg-1 10.1021/jm00133a016
Mus musculus Mus musculus ED50 1.86 mg.kg-1 10.1021/jm00401a031
Mus musculus Mus musculus ED50 2.0 mg.kg-1 10.1021/jm00385a013
Mus musculus Mus musculus ED50 3.0 mg.kg-1 10.1021/jm00385a013
Mus musculus Mus musculus ED50 34.0 umol.kg-1 10.1021/jm00145a005
Mus musculus Mus musculus ED50 34.0 umol.kg-1 10.1021/jm00199a014
Mus musculus Mus musculus ED50 66.0 umol.kg-1 10.1021/jm00199a014
Mus musculus Mus musculus ED50 100.0 mg.kg-1 10.1021/jm00385a013
Mus musculus Mus musculus ED50 100.0 umol.kg-1 10.1021/jm00199a014
Mus musculus Mus musculus ED50 132.0 umol.kg-1 10.1021/jm00145a005
Mus musculus Mus musculus ED50 170.0 umol.kg-1 10.1021/jm00199a014
Mus musculus Mus musculus Inhibition 0.0 % 10.1021/jm00199a014
Mus musculus Mus musculus Inhibition 23.0 % 10.1021/jm00199a014
Mus musculus Mus musculus LD 300.0 mg kg-1 10.1021/jm00384a040
Mus musculus Mus musculus LD50 75.0 mg.kg-1 10.1021/jm00401a031
Mus musculus Mus musculus LD50 116.0 umol.kg-1 10.1021/jm00199a014
Mus musculus Mus musculus LD50 572.0 mg.kg-1 10.1021/jm00385a013
Mus musculus Mus musculus MED 0.4 mg kg-1 10.1021/jm00172a035
Mus musculus Mus musculus Mydriasis 46.0 % 10.1021/jm00385a013
Mus musculus Mus musculus PD200 63.0 umol/Kg 10.1021/jm00199a014
Mus musculus Mus musculus Permeability nan None 10.1021/jm990968+
Mus musculus Nitric oxide synthase, inducible IC50 nan None None
Mus musculus Nitric oxide synthase, inducible Ki nan None None
Mus musculus Norepinephrine transporter IC50 1600.0 nM 10.1021/jm00199a014
Mus musculus Serotonin transporter IC50 9300.0 nM 10.1021/jm00199a014
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 11400.0 nM 10.1128/aac.00669-07
Plasmodium falciparum Plasmodium falciparum IC50 12000.0 nM 10.1016/j.bmc.2010.01.068
Plasmodium falciparum Plasmodium falciparum IC50 16600.0 nM 10.1128/aac.00669-07
Plasmodium falciparum Plasmodium falciparum Potency 6424.1 nM None
Plasmodium falciparum Plasmodium falciparum Ratio IC50 0.18 None 10.1128/aac.00669-07
Plasmodium falciparum Plasmodium falciparum Ratio IC50 1.09 None 10.1128/aac.00669-07
Rattus norvegicus Aldose reductase IC50 nan None None
Rattus norvegicus Aldose reductase Ki nan None None
Rattus norvegicus Alpha-1a adrenergic receptor IC50 0.25 nM 10.1021/jm9910369
Rattus norvegicus Alpha-1a adrenergic receptor IC50 130.0 nM 10.1021/jm00172a035
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 Brain Fu 0.008 None 10.1124/dmd.111.038778
Rattus norvegicus Brain Fu 0.013 None 10.1124/dmd.111.038778
Rattus norvegicus Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Cytochrome P450 2C11 mechanism based inhibition nan None 10.2174/138920005774330639
Rattus norvegicus Dopamine transporter Activity nan None 10.1074/jbc.m610633200
Rattus norvegicus Dopamine transporter IC50 7800.0 nM 10.1021/jm00128a024
Rattus norvegicus Dopamine transporter Ki 4000.0 nM 10.1021/jm00036a020
Rattus norvegicus Dopamine transporter Ki 6530.0 nM 10.1021/jm00391a028
Rattus norvegicus Dopamine transporter Ki 10000.0 nM 10.1016/j.bmcl.2005.03.083
Rattus norvegicus Dopamine transporter Ki 10000.0 nM 10.1016/s0960-894x(03)00786-8
Rattus norvegicus GABA receptor alpha-1 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glycine receptor IC50 nan None None
Rattus norvegicus Glycine receptor Ki nan None None
Rattus norvegicus Histamine H1 receptor IC50 0.8 nM 10.1021/jm9910369
Rattus norvegicus Histamine H3 receptor Ki 5000.0 nM 10.1021/jm100666w
Rattus norvegicus Insulin receptor IC50 nan None None
Rattus norvegicus Insulin receptor Ki nan None None
Rattus norvegicus Muscarinic acetylcholine receptor M1 Potency 316.2 nM None
Rattus norvegicus Muscarinic acetylcholine receptor M1 Potency 2818.4 nM None
Rattus norvegicus Nitric-oxide synthase, brain IC50 nan None None
Rattus norvegicus Nitric-oxide synthase, brain Ki nan None None
Rattus norvegicus Norepinephrine transporter ED50 34.0 umol.kg-1 10.1021/jm00144a025
Rattus norvegicus Norepinephrine transporter IC50 70.0 nM 10.1021/jm00144a025
Rattus norvegicus Norepinephrine transporter IC50 150.0 nM 10.1021/jm00172a035
Rattus norvegicus Norepinephrine transporter IC50 1700.0 nM 10.1021/jm970150t
Rattus norvegicus Norepinephrine transporter IC50 13500.0 nM 10.1021/jm00128a024
Rattus norvegicus Norepinephrine transporter Ki 0.65 nM 10.1021/jm00391a028
Rattus norvegicus Norepinephrine transporter Ki 7.36 nM 10.1016/j.bmcl.2005.03.083
Rattus norvegicus Norepinephrine transporter Ki 7.36 nM 10.1016/s0960-894x(03)00786-8
Rattus norvegicus Peripheral myelin protein 22 Potency 275.1 nM None
Rattus norvegicus Plasma Fu 0.16 None 10.1021/jm901371v
Rattus norvegicus Rattus norvegicus Change -81.0 % 10.1021/jm00172a035
Rattus norvegicus Rattus norvegicus Change nan None 10.1021/jm00172a035
Rattus norvegicus Rattus norvegicus Control 37.0 % 10.1021/jm00401a031
Rattus norvegicus Rattus norvegicus Decrease 52.0 % 10.1021/jm00172a035
Rattus norvegicus Rattus norvegicus ED50 1.6 mg.kg-1 10.1021/jm00361a009
Rattus norvegicus Rattus norvegicus ED50 8.2 mg.kg-1 10.1021/jm00346a003
Rattus norvegicus Rattus norvegicus ED50 10.0 mg.kg-1 10.1021/jm00133a016
Rattus norvegicus Rattus norvegicus ED50 10.0 mg.kg-1 10.1021/jm00361a009
Rattus norvegicus Rattus norvegicus ED50 20.0 mg.kg-1 10.1021/jm00125a020
Rattus norvegicus Rattus norvegicus ED50 25.0 mg.kg-1 10.1021/jm00346a003
Rattus norvegicus Rattus norvegicus IC50 11.0 nM 10.1021/jm00370a004
Rattus norvegicus Rattus norvegicus IC50 25.0 nM 10.1021/jm00370a004
Rattus norvegicus Rattus norvegicus IC50 80.0 nM 10.1021/jm00182a026
Rattus norvegicus Rattus norvegicus IC50 6500.0 nM 10.1021/jm00182a026
Rattus norvegicus Rattus norvegicus IC50 12000.0 nM 10.1021/jm00383a002
Rattus norvegicus Rattus norvegicus Inhibition -50.0 % 10.1021/jm00346a003
Rattus norvegicus Rattus norvegicus Inhibition 3.5 % 10.1021/jm00401a031
Rattus norvegicus Rattus norvegicus Inhibition 7.8 % 10.1021/jm00401a031
Rattus norvegicus Rattus norvegicus Inhibition 49.0 % 10.1021/jm00401a031
Rattus norvegicus Rattus norvegicus Inhibition 68.0 % 10.1021/jm00401a031
Rattus norvegicus Rattus norvegicus Log 1/ED50 1.58 None 10.1021/jm00135a006
Rattus norvegicus Rattus norvegicus Papp 1.7 None 10.1021/jm00135a006
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 Serotonin (5-HT) receptor IC50 350.0 nM 10.1021/jm9910369
Rattus norvegicus Serotonin transporter ED50 132.0 umol.kg-1 10.1021/jm00144a025
Rattus norvegicus Serotonin transporter IC50 3000.0 nM 10.1021/jm00172a035
Rattus norvegicus Serotonin transporter IC50 12000.0 nM 10.1021/jm00144a025
Rattus norvegicus Serotonin transporter IC50 20000.0 nM 10.1021/jm00128a024
Rattus norvegicus Serotonin transporter Ki 163.0 nM 10.1016/j.bmcl.2005.03.083
Rattus norvegicus Serotonin transporter Ki 163.0 nM 10.1016/s0960-894x(03)00786-8
Rattus norvegicus Serotonin transporter Ki 182.0 nM 10.1021/jm00391a028
Rattus norvegicus Solute carrier family 22 member 1 IC50 17500.0 nM 10.1152/ajprenal.2001.281.3.f454
Rattus norvegicus Solute carrier family 22 member 1 Ki 2800.0 nM 10.1038/372549a0
Rattus norvegicus Solute carrier family 22 member 2 IC50 10000.0 nM 10.1152/ajprenal.2001.281.3.f454
Rattus norvegicus Solute carrier family 22 member 3 Activity 1.0 % 10.1074/jbc.273.26.15971
Rattus norvegicus Solute carrier family 22 member 3 IC50 68000.0 nM 10.1074/jbc.273.49.32776
Rattus norvegicus Solute carrier family 22 member 4 IC50 80000.0 nM 10.1016/s0005-2736(00)00189-9
Rattus norvegicus Solute carrier family 22 member 5 Inhibition nan % None
Rattus norvegicus Synaptic vesicular amine transporter AC50 7599.9 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 8436.8 nM None
Rattus norvegicus Transporter Ki 0.78 nM 10.1021/jm100666w
Rattus norvegicus Voltage-gated L-type calcium channel alpha-1C subunit IC50 11700.0 nM 10.1002/jat.2784
Saccharomyces cerevisiae Saccharomyces cerevisiae Potency 23109.3 nM None
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 16.09 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.1518 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
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.02 % 10.6019/CHEMBL4495565
Sus scrofa Sus scrofa IC50 3.2 nM 10.1021/jm00384a040
Sus scrofa Sus scrofa IC50 420.0 nM 10.1021/jm00384a040
Sus scrofa Sus scrofa IC50 6100.0 nM 10.1021/jm00384a040
None ADMET Activity nan None 10.1124/dmd.112.050054
None ADMET Binding energy 12.2 kCal mol-1 10.1021/jm00378a021
None ADMET BPR 40.0 None 10.1016/j.bmc.2010.10.034
None ADMET CL 6.92 uL.min-1.(10^6cells)-1 10.6019/CHEMBL3301361
None ADMET CL 10.47 mL.min-1.g-1 10.6019/CHEMBL3301361
None ADMET CL 11.0 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET CL 150.0 uL.min-1.(10^6cells)-1 10.6019/CHEMBL3301361
None ADMET CLm 123.0 l hr-1 10.1021/jm9910369
None ADMET delta logD -0.9 None 10.1021/jm0000564
None ADMET EFTPC 67.5 nM 10.1093/cvr/cvr044
None ADMET eLog D 1.3 None 10.1021/jm0200409
None ADMET F 49.0 % 10.1021/jm0000564
None ADMET Fraction ionised 0.999 None 10.1021/jm0200409
None ADMET Fu 0.003 None 10.1021/jm0200409
None ADMET Fu 0.007 None 10.1124/dmd.111.038778
None ADMET Fu 0.15 None 10.1021/jm030408h
None ADMET Fu 0.18 None 10.1021/jm0200409
None ADMET IC50 22900.0 nM 10.1128/aac.00669-07
None ADMET IC50 220000.0 nM 10.1124/dmd.112.050054
None ADMET Log k' 0.108 None 10.1021/jm00135a006
None ADMET Log k' 0.432 None 10.1021/jm00135a006
None ADMET Log K 1.46 None 10.1021/jm9910369
None ADMET LogP app -4.77 None 10.1016/j.bmc.2007.03.040
None ADMET LogP app -4.65 None 10.1016/j.bmc.2007.03.040
None ADMET LogP app -4.15 None 10.1016/j.bmc.2007.03.040
None ADMET LogP app -4.0 None 10.1016/j.bmc.2007.03.040
None ADMET LogP app -3.81 None 10.1016/j.bmc.2007.03.040
None ADMET Log Pe -3.5 cm s-1 10.1021/jm001020e
None ADMET Log Pe,max -3.7 None 10.1021/jm001020e
None ADMET logPm 0.68 None 10.1016/j.bmc.2007.03.040
None ADMET Log Po 0.1 None 10.1021/jm001020e
None ADMET MRT 23.0 hr 10.1124/dmd.108.020479
None ADMET Papp 3.01 None 10.1021/jm7012826
None ADMET Papp 156.14 10^-6 cm/s 10.1016/j.bmc.2007.03.040
None ADMET Peff 10.1 10^-6 cm/s 10.1016/j.bmc.2016.09.061
None ADMET Peff 12.0 10'-6 cm/s 10.1016/j.bmc.2016.08.036
None ADMET Peff 12.0 10^-6 cm/s 10.1016/j.bmc.2016.09.061
None ADMET Peff 12.0 10^-6 cm/s 10.1016/j.bmc.2020.115940
None ADMET Peff 12.0 10^-6 cm/s 10.1016/j.bmc.2022.116878
None ADMET Peff 12.0 10^-6 cm/s 10.1016/j.ejmech.2020.112751
None ADMET Peff 12.0 ucm/s 10.1016/j.ejmech.2015.10.007
None ADMET Peff 14.9 ucm/s 10.1021/jm201463v
None ADMET Peff 16.4 10'-6 cm/s 10.1016/j.ejmech.2014.09.081
None ADMET Peff 16.6 10'-6 cm/s 10.1021/acs.jmedchem.6b00636
None ADMET Peff 17.8 10'-6 cm/s 10.1016/j.bmc.2014.07.053
None ADMET Peff 17.8 10'-6 cm/s 10.1016/j.bmc.2016.08.036
None ADMET Peff 17.8 10'-6 cm/s 10.1016/j.bmcl.2014.10.025
None ADMET Peff 17.8 ucm/s 10.1016/j.ejmech.2015.10.007
None ADMET Peff 22.8 10^-6 cm/s 10.1016/j.bmc.2022.116878
None ADMET permeability 4.4 10'-4 cm/s 10.1021/jm901846t
None ADMET permeability 10.1 10'-6 cm/s 10.1016/j.ejmech.2011.08.002
None ADMET permeability 10.1 ucm/s 10.1016/j.bmcl.2012.01.090
None ADMET permeability 12.0 10'-6 cm/s 10.1021/jm900859q
None ADMET permeability 12.0 ucm/s 10.1016/j.bmc.2013.09.050
None ADMET permeability 12.0 ucm/s 10.1016/j.ejmech.2013.12.008
None ADMET permeability 12.4 ucm/s 10.1016/j.ejmech.2011.12.016
None ADMET permeability 13.9 10'-6 cm/s 10.1021/jm801292b
None ADMET permeability 14.4 ucm/s 10.1016/j.ejmech.2012.09.044
None ADMET permeability 15.7 10'-6 cm/s 10.1016/j.ejmech.2011.10.040
None ADMET permeability 16.2 10'-6 cm/s 10.1021/jm900628z
None ADMET permeability 16.2 ucm/s 10.1016/j.ejmech.2011.03.003
None ADMET permeability 16.4 ucm/s 10.1016/j.bmc.2013.09.050
None ADMET permeability 17.8 10'-6 cm/s 10.1016/j.ejmech.2014.07.021
None ADMET permeability 17.8 10^-6 cm/s 10.1016/j.ejmech.2022.114354
None ADMET permeability 22.9 10'-6 cm/s 10.1021/jm900859q
None ADMET permeability 24.4 10'-6 cm/s 10.1021/jm900859q
None ADMET permeability nan None 10.1021/acs.jmedchem.1c01942
None ADMET pKa 10.44 None 10.1021/jm9910369
None ADMET PPB 81.01 % 10.6019/CHEMBL3301361
None ADMET PPB 85.19 % 10.6019/CHEMBL3301361
None ADMET PPB 95.33 % 10.6019/CHEMBL3301361
None ADMET Ratio 1.0 None 10.1021/jm701549s
None ADMET Retention_time 4.0 min 10.1021/ml500239m
None ADMET T1/2 22.0 hr 10.1124/dmd.108.020479
None ADMET T1/2 37.5 hr 10.1021/jm9910369
None ADMET T.P.L 212.5 ng ml-1 10.1021/jm9910369
None ADMET Vd 22.0 L.kg-1 10.1021/jm9910369
None ADMET Vdss 15.0 L.kg-1 10.1124/dmd.108.020479
None ADMET Vdss 20.0 L.kg-1 10.1021/jm0200409
None ADMET Vdss 20.0 L.kg-1 10.1021/jm030408h
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx1000865
None Hepatotoxicity Hepatotoxicity nan None 10.1124/dmd.110.035113
None Hepatotoxicity HepSE_bilirubinemia 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholecystitis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholelithiasis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cirrhosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_Combined Scores 3.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_elevated liver function tests 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic failure 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic necrosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatitis 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatomegaly 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_jaundice 1.0 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 LTKB_BD DILI severity score 3.0 None 10.1016/j.drudis.2011.05.007
None Liposome Other 1009.0 None 10.1021/jm991156g
None Liposome Other 1199.0 None 10.1021/jm991156g
None NON-PROTEIN TARGET Fu 0.011 None 10.1124/dmd.111.038778
None NON-PROTEIN TARGET Fu 0.16 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) 4.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 8.7 % 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 NON-PROTEIN TARGET Potency 2983.0 nM None
None NON-PROTEIN TARGET Potency 5951.8 nM None
None NON-PROTEIN TARGET Potency 14950.2 nM None
None NON-PROTEIN TARGET Potency 21117.7 nM None
None No relevant target Daq 7.9 10'-6cm2/s 10.1021/jm901846t
None No relevant target LogD 0.182 None 10.1021/jm00135a006
None No relevant target LogD 0.7 None 10.1021/jm001020e
None No relevant target LogD 0.807 None 10.1021/jm00135a006
None No relevant target LogD 0.89 None 10.1021/jm8005228
None No relevant target LogD 1.05 None 10.1021/jm9910369
None No relevant target LogD 1.09 None 10.1021/jm8005228
None No relevant target LogD 1.2 None 10.1021/jm0000564
None No relevant target LogD 1.28 None 10.1021/jm0100990
None No relevant target LogD 1.39 None 10.1016/j.ejmech.2021.113630
None No relevant target LogD 1.45 None 10.1021/jm00135a006
None No relevant target LogD 2.3 None 10.1021/jf102525e
None No relevant target LogD 10.2 None 10.1021/jm00135a006
None No relevant target LogD7.4 1.24 None 10.6019/CHEMBL3301361
None No relevant target Log Kmemb 0.9 None 10.1021/jm0309001
None No relevant target LogP 3.5 None 10.1021/jm001020e
None No relevant target LogP 3.79 None 10.1021/jm801441s
None No relevant target LogP 3.79 None 10.1021/jm901846t
None No relevant target LogP 3.97 None 10.1021/jm9910369
None No relevant target LogP 4.54 None 10.1016/j.bmc.2007.03.040
None No relevant target LogP 4.54 None 10.1021/jf102525e
None No relevant target LogP 4.65 None 10.1021/jm801441s
None No relevant target LogP 4.9 None 10.1021/jm070524a
None No relevant target logPapp -4.77 None 10.1021/jf102525e
None No relevant target Log PNalk 3.38 None 10.1021/jm048980b
None No relevant target Log S -3.66 None 10.1016/s0960-894x(00)00172-4
None No relevant target Peff 5.05 ucm/s 10.1016/j.ejmech.2018.02.083
None No relevant target Peff 5.8 ucm/s 10.1016/j.ejmech.2018.02.083
None No relevant target Peff 8.82 10'-6 cm/s 10.1016/j.bmc.2017.10.009
None No relevant target Peff 8.82 10'-6 cm/s 10.1016/j.bmcl.2017.12.030
None No relevant target Peff 12.0 10'-6 cm/s 10.1016/j.ejmech.2018.07.056
None No relevant target Peff 12.0 10'-6 cm/s 10.1016/j.ejmech.2018.12.013
None No relevant target Peff 12.0 ucm/s 10.1021/acs.jmedchem.7b01356
None No relevant target Peff 15.3 10'-6 cm/s 10.1016/j.ejmech.2018.07.056
None No relevant target Peff 16.4 10'-6 cm/s 10.1016/j.ejmech.2018.12.013
None No relevant target Peff 16.6 10'-6 cm/s 10.1016/j.bmc.2016.08.017
None No relevant target Peff 20.52 ucm/s 10.1021/acs.jmedchem.7b01356
None No relevant target permeability 11.4 ucm/s 10.1016/j.ejmech.2018.01.007
None No relevant target permeability 12.0 10'-6 cm/s 10.1016/j.bmc.2016.06.045
None No relevant target permeability 12.0 10'-6 cm/s 10.1016/j.ejmech.2017.02.034
None No relevant target permeability 12.0 10'-6 cm/s 10.1016/j.ejmech.2017.02.042
None No relevant target permeability 12.0 10'-6 cm/s 10.1016/j.ejmech.2017.06.060
None No relevant target permeability 12.0 10'-6 cm/s 10.1016/j.ejmech.2019.07.051
None No relevant target permeability 12.0 10'-6 cm/s 10.1021/acs.jnatprod.5b00191
None No relevant target permeability 12.7 10'-6 cm/s 10.1021/acs.jnatprod.5b00191
None No relevant target permeability 12.9 10'-6 cm/s 10.1016/j.ejmech.2017.06.060
None No relevant target permeability 14.6 ucm/s 10.1021/jm500065f
None No relevant target permeability 16.2 10'-6 cm/s 10.1016/j.ejmech.2017.02.034
None No relevant target permeability 17.8 10'-6 cm/s 10.1016/j.ejmech.2019.07.051
None No relevant target pKa 3.35 None 10.1021/jf102525e
None No relevant target pKa 5.32 None 10.1016/j.bmc.2007.03.040
None No relevant target pKa 9.8 None 10.1021/jm901846t
None No relevant target pKa 10.0 None 10.1124/dmd.112.050278
None No relevant target pKa 10.16 None 10.1007/s11095-013-1232-z
None No relevant target pKa 10.2 None 10.1007/s11095-013-1232-z
None No relevant target pKa 10.2 None 10.1016/j.ejmech.2017.09.021
None No relevant target pKa 10.2 None 10.1021/jm0000564
None No relevant target pKa 10.2 None 10.1021/jm070524a
None No relevant target pKa 10.23 None 10.1007/s11095-013-1232-z
None No relevant target pKa 10.23 None 10.1021/jm0200409
None No relevant target pKa 10.23 None 10.1021/jm030408h
None No relevant target Solubility 63.0 ug.mL-1 10.1016/j.bmc.2010.08.003
None Phospholipidosis Phospholipidosis nan None 10.1021/mp100103e
None Phospholipidosis Phospholipidosis nan None 10.1080/15376510701857262
None Unchecked Ac50 12.59 uM None
None Unchecked Ac50 15.85 uM None
None Unchecked AC50 12589.3 nM None
None Unchecked AC50 15848.9 nM None
None Unchecked AC50 15850.0 nM None
None Unchecked Activity 78.8 % 10.1016/j.ejmech.2016.04.058
None Unchecked Activity nan None 10.1016/j.bmcl.2013.01.020
None Unchecked Activity nan None 10.1126/science.1147614
None Unchecked ED50 1.5 mg.kg-1 10.1021/jm00186a018
None Unchecked Hepatotoxicity (acute) 6.0 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) 1.0 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) 5.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (malignant tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (severe hepatitis) 1.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (steatosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (successful reintroduction) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked IC50 0.7413 nM 10.1074/jbc.m610813200
None Unchecked IC50 2.0 nM 10.1021/jm9910369
None Unchecked IC50 7940.0 nM 10.1016/j.bmcl.2013.01.020
None Unchecked IC50 10500.0 nM 10.1021/jm00182a026
None Unchecked IC50 80000.0 nM 10.1126/science.1147614
None Unchecked IC50 nan None None
None Unchecked Ki 320.0 nM 10.1021/jm9910369
None Unchecked Ki 350.0 nM 10.1021/jm9910369
None Unchecked Ki nan None None
None Unchecked Potency 6309.6 nM None
None Unchecked Potency 7754.3 nM None
None Unchecked Potency 8196.1 nM None
None Unchecked Potency 20596.2 nM None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT010742 CNCCCN1c2ccccc2CCc2ccccc21.C[SAH]>>CN(C)CCCN1c2ccccc2CCc2ccccc21 MNXR134158
AKRT010743 CNCCCN1c2ccccc2CCc2ccccc21>>CN(CCCN1c2ccccc2CCc2ccccc21)S(=O)(=O)O enzymemap_50521