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Dextromethorphan

AlkaPlorer ID: AK007046

Synonym: None

IUPAC Name: (1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

Structure

SMILES: CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC

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InChI: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1

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InChIKey: MKXZASYAUGDDCJ-NJAFHUGGSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 271.40400000000005

TPSA？: 12.47

MolLogP？: 3.3834000000000026

Number of H-Donors: 0

Number of H-Acceptors: 2

RingCount: 4

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
Cavia porcellus Cavia porcellus ED50 16.0 mg.kg-1 10.1021/jm00003a014
Cavia porcellus Cavia porcellus ED50 48.0 mg.kg-1 10.1021/jm00003a014
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 Sigma-1 receptor IC50 15.2 nM 10.1016/j.bmc.2007.10.037
Cavia porcellus Sigma-1 receptor IC50 232.0 nM 10.1016/j.bmc.2007.10.037
Cavia porcellus Sigma-1 receptor Ki 10.0 nM 10.1021/acs.jmedchem.0c01964
Cavia porcellus Sigma-1 receptor Ki 63.0 nM 10.1021/acs.jmedchem.0c01964
Cavia porcellus Sigma-1 receptor Ratio Ki 6.3 None 10.1021/acs.jmedchem.0c01964
Chlorocebus sabaeus Vero C1008 AUC cytotoxicity 296.5 None 10.1038/s41586-020-2286-9
Chlorocebus sabaeus Vero C1008 pCC50 6.06 None 10.1038/s41586-020-2286-9
Homo sapiens Acetylcholinesterase IC50 nan None None
Homo sapiens Acetylcholinesterase Ki nan None None
Homo sapiens Adenosine A1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A1 receptor IC50 nan None None
Homo sapiens Adenosine A1 receptor Ki nan None None
Homo sapiens Adenosine A2a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A2a receptor IC50 nan None None
Homo sapiens Adenosine A2a receptor Ki nan None None
Homo sapiens Adenosine A3 receptor AC50 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 Aldehyde oxidase Fm 0.39 None 10.1124/dmd.112.045195
Homo sapiens Alpha-1a adrenergic receptor AC50 3578.6 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 5221.2 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 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 11171.7 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor IC50 nan None None
Homo sapiens Alpha-2a adrenergic receptor Ki nan None None
Homo sapiens Alpha-2b adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2b adrenergic receptor IC50 nan None None
Homo sapiens Alpha-2b adrenergic receptor Ki nan None None
Homo sapiens Alpha-2c adrenergic receptor AC50 10999.9 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 Beta-1 adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-1 adrenergic receptor IC50 nan None None
Homo sapiens Beta-1 adrenergic receptor Ki nan None None
Homo sapiens Beta-2 adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor IC50 nan None None
Homo sapiens Beta-2 adrenergic receptor Ki nan None None
Homo sapiens Beta-3 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-3 adrenergic receptor IC50 nan None None
Homo sapiens Beta-3 adrenergic receptor Ki nan None None
Homo sapiens Bradykinin B1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bradykinin B2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bradykinin B2 receptor IC50 nan None None
Homo sapiens Bradykinin B2 receptor Ki nan None None
Homo sapiens Calcitonin receptor IC50 nan None None
Homo sapiens Calcitonin receptor Ki nan None None
Homo sapiens Canalicular multispecific organic anion transporter 1 Activity 57.0 % 10.1021/jm7015683
Homo sapiens Cannabinoid CB1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cannabinoid CB1 receptor IC50 nan None None
Homo sapiens Cannabinoid CB1 receptor Ki nan None None
Homo sapiens Carbonic anhydrase II IC50 nan None None
Homo sapiens Carbonic anhydrase II Ki nan None None
Homo sapiens Caspase-1 IC50 nan None None
Homo sapiens Caspase-1 Ki nan None None
Homo sapiens Cathepsin G IC50 nan None None
Homo sapiens Cathepsin G Ki nan None None
Homo sapiens C-C chemokine receptor type 2 IC50 nan None None
Homo sapiens C-C chemokine receptor type 2 Ki nan None None
Homo sapiens C-C chemokine receptor type 4 IC50 nan None None
Homo sapiens C-C chemokine receptor type 4 Ki nan None None
Homo sapiens C-C chemokine receptor type 5 IC50 nan None None
Homo sapiens C-C chemokine receptor type 5 Ki nan None None
Homo sapiens Cholecystokinin A receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cholecystokinin A receptor IC50 nan None None
Homo sapiens Cholecystokinin A receptor Ki nan None None
Homo sapiens Cholecystokinin B receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Corticotropin releasing factor receptor 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Corticotropin releasing factor receptor 2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-1 IC50 nan None None
Homo sapiens Cyclooxygenase-1 Ki nan None None
Homo sapiens Cyclooxygenase-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-2 IC50 nan None None
Homo sapiens Cyclooxygenase-2 Ki nan None None
Homo sapiens Cysteinyl leukotriene receptor 1 IC50 nan None None
Homo sapiens Cysteinyl leukotriene receptor 1 Ki nan None None
Homo sapiens Cytochrome P450 1A2 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 IC50 nan None None
Homo sapiens Cytochrome P450 2C9 Ki nan None None
Homo sapiens Cytochrome P450 2D6 AC50 2511.89 nM None
Homo sapiens Cytochrome P450 2D6 Activity nan None None
Homo sapiens Cytochrome P450 2D6 CL 0.034 mL.min-1.g-1 10.1124/dmd.112.047373
Homo sapiens Cytochrome P450 2D6 IC50 40.8 nM 10.1016/j.ejmech.2022.114512
Homo sapiens Cytochrome P450 2D6 IC50 43.0 nM 10.1016/j.ejmech.2022.114581
Homo sapiens Cytochrome P450 2D6 IC50 1800.0 nM 10.1021/jm0209578
Homo sapiens Cytochrome P450 2D6 IC50 3400.0 nM 10.1021/jm0508538
Homo sapiens Cytochrome P450 2D6 IC50 nan None None
Homo sapiens Cytochrome P450 2D6 Inhibition 94.37 % 10.1021/acs.jmedchem.0c00456
Homo sapiens Cytochrome P450 2D6 Inhibition nan % 10.1124/dmd.110.037630
Homo sapiens Cytochrome P450 2D6 Ki nan None None
Homo sapiens Cytochrome P450 2D6 Km 1400.0 nM 10.1124/dmd.112.047373
Homo sapiens Cytochrome P450 2D6 Potency 2511.9 nM None
Homo sapiens Cytochrome P450 2D6 Vmax 140.0 pmol/min 10.1124/dmd.112.047373
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 nan None None
Homo sapiens Cytochrome P450 3A4 Activity nan None None
Homo sapiens Cytochrome P450 3A4 CL nan None 10.1021/acs.jmedchem.7b01465
Homo sapiens Cytochrome P450 3A4 IC50 nan None None
Homo sapiens Cytochrome P450 3A4 Ki nan None None
Homo sapiens Delta opioid receptor AC50 10000.0 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 Dopamine D1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor IC50 nan None None
Homo sapiens Dopamine D1 receptor Ki nan None None
Homo sapiens Dopamine D2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D2 receptor IC50 nan None None
Homo sapiens Dopamine D2 receptor Ki nan None None
Homo sapiens Dopamine D3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor IC50 nan None None
Homo sapiens Dopamine D3 receptor Ki nan None None
Homo sapiens Dopamine D4 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D4 receptor IC50 nan None None
Homo sapiens Dopamine D4 receptor Ki nan None None
Homo sapiens Dopamine transporter AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter IC50 nan None None
Homo sapiens Dopamine transporter Ki nan None None
Homo sapiens Endothelin receptor ET-A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Endothelin receptor ET-A IC50 nan None None
Homo sapiens Endothelin receptor ET-A Ki nan None None
Homo sapiens Endothelin receptor ET-B AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Epidermal growth factor receptor erbB1 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 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor beta IC50 nan None None
Homo sapiens Estrogen receptor beta Ki nan None None
Homo sapiens Gastric inhibitory polypeptide receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Ghrelin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucagon receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucocorticoid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucocorticoid receptor IC50 nan None None
Homo sapiens Glucocorticoid receptor Ki nan None None
Homo sapiens Glutamate [NMDA] receptor Ki 1680.0 nM 10.1021/jm9704412
Homo sapiens HERG AC50 21139.8 nM 10.1038/s41467-023-40064-9
Homo sapiens HERG IC50 nan None 10.1021/acs.jmedchem.7b01465
Homo sapiens HERG IC50 nan None None
Homo sapiens HERG Ki nan None None
Homo sapiens Histamine H1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H1 receptor IC50 nan None None
Homo sapiens Histamine H1 receptor Ki nan None None
Homo sapiens Histamine H2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H2 receptor IC50 nan None None
Homo sapiens Histamine H2 receptor Ki nan None None
Homo sapiens Histamine H3 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone deacetylase 6 Inhibition -23.12 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition -1.57 % 10.6019/CHEMBL4808148
Homo sapiens HMG-CoA reductase IC50 nan None None
Homo sapiens HMG-CoA reductase Ki nan None None
Homo sapiens Homo sapiens Activity 24.0 % 10.1021/jm060728b
Homo sapiens Homo sapiens DILI_Concern nan None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens DILI_severity_class 0.0 None 10.1016/j.drudis.2016.02.015
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 2967.9 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 Liver CL 123.33 mL.min-1.kg-1 10.1021/acs.jmedchem.7b00746
Homo sapiens Liver T1/2 0.6525 hr 10.1021/acs.jmedchem.6b01163
Homo sapiens Liver microsome CL 0.0542 mL.min-1.g-1 10.1124/dmd.112.047373
Homo sapiens Liver microsome CL 0.0841 mL.min-1.g-1 10.1124/dmd.112.047373
Homo sapiens Liver microsome CL 13.0 mL.min-1.g-1 10.1124/dmd.111.042200
Homo sapiens Liver microsome CL 14.0 mL.min-1.g-1 10.1124/dmd.111.042200
Homo sapiens Liver microsome CLH 21.9 uL/min 10.1016/j.bmcl.2016.06.001
Homo sapiens Liver microsome Fu 0.72 None 10.1124/dmd.111.042200
Homo sapiens Liver microsome Fu 0.93 None 10.1124/dmd.111.042200
Homo sapiens Liver microsome Km 5000.0 nM 10.1124/dmd.111.042200
Homo sapiens Liver microsome Km 6320.0 nM 10.1124/dmd.112.047373
Homo sapiens Liver microsome Km 7160.0 nM 10.1124/dmd.112.047373
Homo sapiens Liver microsome T1/2 1.053 hr 10.1016/j.bmcl.2016.06.001
Homo sapiens Liver microsome T1/2 1.542 hr 10.1016/j.ejmech.2015.08.042
Homo sapiens Liver microsome T1/2 2.567 hr 10.1016/j.ejmech.2015.08.042
Homo sapiens Liver microsome Vmax 0.066 nmol/min 10.1124/dmd.111.042200
Homo sapiens Liver microsome Vmax 309.0 pmol/min 10.1124/dmd.112.047373
Homo sapiens Liver microsome Vmax 590.0 pmol/min 10.1124/dmd.112.047373
Homo sapiens Liver microsomes CL 10.7 mL.min-1.g-1 10.1021/jm101073q
Homo sapiens Liver microsomes T1/2 2.15 hr 10.1021/jm101073q
Homo sapiens MAP kinase ERK1 IC50 nan None None
Homo sapiens MAP kinase ERK1 Ki nan None None
Homo sapiens MAP kinase ERK2 IC50 nan None None
Homo sapiens MAP kinase ERK2 Ki nan None None
Homo sapiens MAP kinase p38 alpha IC50 nan None None
Homo sapiens MAP kinase p38 alpha Ki nan None None
Homo sapiens Matrix metalloproteinase-1 IC50 nan None None
Homo sapiens Matrix metalloproteinase-1 Ki nan None None
Homo sapiens Matrix metalloproteinase 9 IC50 nan None None
Homo sapiens Matrix metalloproteinase 9 Ki nan None None
Homo sapiens Melanocortin receptor 3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 3 IC50 nan None None
Homo sapiens Melanocortin receptor 3 Ki nan None None
Homo sapiens Melanocortin receptor 4 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 4 IC50 nan None None
Homo sapiens Melanocortin receptor 4 Ki nan None None
Homo sapiens Melanocortin receptor 5 IC50 nan None None
Homo sapiens Melanocortin receptor 5 Ki nan None None
Homo sapiens Monoamine oxidase A AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoamine oxidase A IC50 nan None None
Homo sapiens Monoamine oxidase A Ki nan None None
Homo sapiens Motilin receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor AC50 2700.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor IC50 nan None None
Homo sapiens Mu opioid receptor Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M1 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M2 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M3 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M3 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M4 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M4 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M5 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M5 Ki nan None None
Homo sapiens Neurokinin 1 receptor AC50 6939.4 nM 10.1038/s41467-023-40064-9
Homo sapiens Neurokinin 1 receptor IC50 nan None None
Homo sapiens Neurokinin 1 receptor Ki nan None None
Homo sapiens Neurokinin 2 receptor IC50 nan None None
Homo sapiens Neurokinin 2 receptor Ki nan None None
Homo sapiens Neuronal acetylcholine receptor protein alpha-4 subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 1 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 1 Ki nan None None
Homo sapiens Neuropeptide Y receptor type 2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 2 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 2 Ki nan None None
Homo sapiens Neurotensin receptor 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter AC50 12999.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter IC50 nan None None
Homo sapiens Norepinephrine transporter Ki nan None None
Homo sapiens P-glycoprotein 1 Activity nan None 10.1021/tx010125x
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 Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Protein kinase C alpha IC50 nan None None
Homo sapiens Protein kinase C alpha Ki nan None None
Homo sapiens Receptor protein-tyrosine kinase erbB-2 IC50 nan None None
Homo sapiens Receptor protein-tyrosine kinase erbB-2 Ki nan None None
Homo sapiens Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform IC50 nan None None
Homo sapiens Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform Ki nan None None
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 5700.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor IC50 nan None None
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki nan None None
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 5795.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor IC50 nan None None
Homo sapiens Serotonin 2b (5-HT2b) receptor Ki nan None None
Homo sapiens Serotonin 2c (5-HT2c) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2c (5-HT2c) receptor IC50 nan None None
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki nan None None
Homo sapiens Serotonin 3a (5-HT3a) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 6 (5-HT6) receptor IC50 nan None None
Homo sapiens Serotonin 6 (5-HT6) receptor Ki nan None None
Homo sapiens Serotonin transporter AC50 130.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter IC50 2.71 nM None
Homo sapiens Serotonin transporter Ki 1.44 nM None
Homo sapiens Sigma opioid receptor IC50 nan None None
Homo sapiens Sigma opioid receptor Ki 348.0 nM 10.1016/j.bmcl.2003.12.105
Homo sapiens Sigma opioid receptor Ki nan None None
Homo sapiens Skin log Kp -4.55 None 10.1016/j.bmc.2007.07.050
Homo sapiens Sodium channel protein type V alpha subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Solute carrier family 22 member 1 FC 0.8 None 10.1021/acs.jmedchem.9b01301
Homo sapiens Solute carrier family 22 member 1 FC 1.1 None 10.1021/acs.jmedchem.9b01301
Homo sapiens Solute carrier family 22 member 1 FC 1.3 None 10.1021/acs.jmedchem.9b01301
Homo sapiens Solute carrier family 22 member 1 IC50 10450.0 nM 10.1021/acs.jmedchem.6b01317
Homo sapiens Solute carrier family 22 member 1 IC50 15000.0 nM 10.1021/acs.jmedchem.9b01301
Homo sapiens Solute carrier family 22 member 1 Ratio 1.26 None 10.1021/acs.jmedchem.6b01317
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 36.3 % 10.1021/jm300212s
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition -21.9 % 10.1021/jm300212s
Homo sapiens Solute carrier organic anion transporter family member 2B1 Inhibition 15.9 % 10.1021/jm300212s
Homo sapiens Taste receptor type 2 member 46 Activity nan None None
Homo sapiens Taste receptor type 2 member 46 EC50 31000.0 nM None
Homo sapiens Taste receptor type 2 member 46 Ratio 0.051 None None
Homo sapiens Taste receptor type 2 member 46 Ratio 0.056 None None
Homo sapiens Taste receptor type 2 member 46 Ratio 0.071 None None
Homo sapiens Taste receptor type 2 member 46 Ratio 0.112 None None
Homo sapiens Taste receptor type 2 member 46 Ratio 0.12 None None
Homo sapiens Taste receptor type 2 member 46 Ratio 0.124 None None
Homo sapiens Taste receptor type 2 member 46 Ratio 0.129 None None
Homo sapiens Taste receptor type 2 member 46 Ratio 0.143 None None
Homo sapiens Taste receptor type 2 member 46 Ratio 0.164 None None
Homo sapiens Taste receptor type 2 member 46 Ratio 0.192 None None
Homo sapiens Taste receptor type 2 member 46 Ratio 0.249 None None
Homo sapiens Taste receptor type 2 member 46 Ratio 0.316 None None
Homo sapiens Taste receptor type 2 member 46 Ratio 0.417 None None
Homo sapiens Taste receptor type 2 member 46 Ratio 0.443 None None
Homo sapiens Taste receptor type 2 member 46 Ratio 0.539 None None
Homo sapiens Taste receptor type 2 member 46 Ratio 0.624 None None
Homo sapiens Taste receptor type 2 member 46 Ratio 1.106 None None
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane-A synthase IC50 nan None None
Homo sapiens Thromboxane-A synthase Ki nan None None
Homo sapiens Thyroid stimulating hormone receptor Potency 6.3 nM 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 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 10000.0 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 Whole blood Retention_time 5.38 min 10.1007/s00044-012-9977-1
Mus musculus Liver T1/2 0.0185 hr 10.1021/acsmedchemlett.7b00202
Mus musculus Liver T1/2 0.1298 hr 10.1021/acs.jmedchem.6b01163
Mus musculus Nitric oxide synthase, inducible IC50 nan None None
Mus musculus Nitric oxide synthase, inducible Ki nan None None
Oryctolagus cuniculus Angiotensin-converting enzyme IC50 nan None None
Oryctolagus cuniculus Angiotensin-converting enzyme Ki nan None None
Oryctolagus cuniculus Arachidonate 15-lipoxygenase IC50 nan None None
Oryctolagus cuniculus Arachidonate 15-lipoxygenase Ki nan None None
Rattus norvegicus Aldose reductase IC50 nan None None
Rattus norvegicus Aldose reductase Ki nan None None
Rattus norvegicus Alpha-1a adrenergic receptor IC50 nan None None
Rattus norvegicus Alpha-1a adrenergic receptor Ki nan None None
Rattus norvegicus Alpha-1b adrenergic receptor IC50 nan None None
Rattus norvegicus Alpha-1b adrenergic receptor Ki nan None None
Rattus norvegicus Androgen Receptor 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 Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Cytochrome P450 2D1 IC50 264000.0 nM 10.1021/jm0209578
Rattus norvegicus Cytochrome P450 2D18 IC50 136000.0 nM 10.1021/jm0209578
Rattus norvegicus Cytochrome P450 2D2 IC50 5600.0 nM 10.1021/jm0209578
Rattus norvegicus Cytochrome P450 2D3 IC50 18600.0 nM 10.1021/jm0209578
Rattus norvegicus GABA receptor alpha-1 subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glutamate NMDA receptor IC50 1320.0 nM 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor Inhibition 2.0 % 10.1021/jm00039a008
Rattus norvegicus Glutamate NMDA receptor Ki 2246.0 nM 10.1021/jm00039a008
Rattus norvegicus Glutamate NMDA receptor Ki 4540.0 nM 10.1016/j.bmc.2009.03.025
Rattus norvegicus Glutamate NMDA receptor log(RatioIC50) 0.2 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor log(RatioIC50) 0.37 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor log(RatioIC50) 0.43 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor log(RatioIC50) 0.45 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor log(RatioIC50) 0.64 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor log(RatioIC50) 0.7 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor log(RatioIC50) 0.93 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor Ratio IC50 1.6 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor Ratio IC50 2.34 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor Ratio IC50 2.7 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor Ratio IC50 3.01 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor Ratio IC50 4.41 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor Ratio IC50 5.06 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor Ratio IC50 8.49 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor Ratio Ki 0.7 None 10.1016/j.bmc.2009.03.025
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 AC50 2943.7 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glycine receptor IC50 nan None None
Rattus norvegicus Glycine receptor Ki nan None None
Rattus norvegicus Insulin receptor IC50 nan None None
Rattus norvegicus Insulin receptor Ki nan None None
Rattus norvegicus Muscarinic acetylcholine receptor M1 Potency 3981.1 nM None
Rattus norvegicus Muscarinic acetylcholine receptor M1 Potency 17782.8 nM None
Rattus norvegicus Muscarinic acetylcholine receptor M2 Ki 10000.0 nM 10.1021/jm00039a008
Rattus norvegicus Neuronal acetylcholine receptor; alpha3/beta4 IC50 11050.0 nM 10.1016/j.bmc.2014.10.036
Rattus norvegicus Nitric-oxide synthase, brain IC50 nan None None
Rattus norvegicus Nitric-oxide synthase, brain Ki nan None None
Rattus norvegicus Rattus norvegicus Activity nan None 10.1016/j.bmc.2014.10.036
Rattus norvegicus Rattus norvegicus ED50 12.9 mg.kg-1 10.1016/s0960-894x(99)00415-1
Rattus norvegicus Rattus norvegicus Inhibition nan % 10.1016/j.bmc.2014.10.036
Rattus norvegicus Rattus norvegicus TD50 nan None 10.1016/s0960-894x(99)00415-1
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 Sigma opioid receptor Ki 5070.0 nM 10.1021/jm00039a008
Rattus norvegicus Sodium channel alpha subunits; brain (Types I, II, III) IC50 1300.0 nM 10.1016/s0960-894x(99)00415-1
Rattus norvegicus Sodium channel alpha subunits; brain (Types I, II, III) IC50 10000.0 nM 10.1021/jm020875j
Rattus norvegicus Sodium channel alpha subunits; brain (Types I, II, III) IC50 100000.0 nM 10.1016/s0960-894x(99)00415-1
Rattus norvegicus Sodium channel alpha subunits; brain (Types I, II, III) Inhibition 5.0 % 10.1021/jm020875j
Rattus norvegicus Sodium channel alpha subunits; brain (Types I, II, III) Ki 4800.0 nM l-1 hr-1 10.1021/jm020875j
Rattus norvegicus Voltage-gated L-type calcium channel alpha-1C subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Voltage-gated N-type calcium channel alpha-1B subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Activity nan None 10.1038/s41586-020-2286-9
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 AUC 271.2 None 10.1038/s41586-020-2286-9
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.09056 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 7762.47 nM 10.1038/s41586-020-2286-9
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
None ADMET Activity nan None 10.1124/dmd.112.050054
None ADMET AUC Ratio 1.093 None 10.1038/s41586-020-2286-9
None ADMET CL 12.8 mL.min-1.g-1 10.1016/j.bmc.2017.09.037
None ADMET CL 14.8 mL.min-1.kg-1 10.1021/acs.jmedchem.1c01007
None ADMET CL 24.2 mL.min-1.g-1 10.1016/j.bmc.2017.09.037
None ADMET CL 25.4 mL.min-1.g-1 10.1016/j.bmc.2018.05.003
None ADMET CL 31.0 mL.min-1.g-1 10.1016/j.bmcl.2019.126769
None ADMET CL 44.5 mL.min-1.g-1 10.1021/acs.jmedchem.1c01007
None ADMET CL 59.7 mL.min-1.g-1 10.1016/j.bmcl.2020.127681
None ADMET CL 70.6 mL.min-1.kg-1 10.1021/acs.jmedchem.1c01007
None ADMET CL 83.3 mL.min-1.g-1 10.1021/acs.jmedchem.1c01007
None ADMET CL 123.33 mL.min-1.kg-1 10.1021/acs.jmedchem.0c00628
None ADMET CL 31030.0 mL.min-1.g-1 10.1016/j.bmcl.2019.126703
None ADMET CLH 20.2 uL/min 10.1021/acs.jmedchem.7b01465
None ADMET CLH 21.9 uL/min 10.1016/j.ejmech.2016.04.052
None ADMET CLH 47.8 uL/min 10.1016/j.ejmech.2021.113174
None ADMET CLH 111.8 uL/min 10.1021/acs.jmedchem.7b01465
None ADMET CLH 140.8 uL/min 10.1021/acs.jmedchem.7b01465
None ADMET CLH 150.1 uL/min 10.1016/j.ejmech.2021.113174
None ADMET Cmax 20.0 nM 10.1021/acs.jmedchem.9b01301
None ADMET fCmax 0.007 uM 10.1021/acs.jmedchem.9b01301
None ADMET fCmax 4.57 uM 10.1021/acs.jmedchem.9b01301
None ADMET IC50 500000.0 nM 10.1124/dmd.112.050054
None ADMET Inhibition 25.0 % 10.1124/dmd.112.050054
None ADMET LD50 234.0 mg.kg-1 10.1016/s0960-894x(99)00415-1
None ADMET T1/2 0.07667 hr 10.1016/j.ejmech.2021.113174
None ADMET T1/2 0.1667 hr 10.1021/acs.jmedchem.7b01465
None ADMET T1/2 0.2167 hr 10.1021/acs.jmedchem.7b01465
None ADMET T1/2 0.2417 hr 10.1016/j.ejmech.2021.113174
None ADMET T1/2 0.2767 hr 10.1021/acs.jmedchem.1c01007
None ADMET T1/2 0.3867 hr 10.1016/j.bmcl.2020.127681
None ADMET T1/2 0.4167 hr 10.1016/j.bmcl.2021.128025
None ADMET T1/2 0.52 hr 10.1021/acs.jmedchem.1c01007
None ADMET T1/2 0.7445 hr 10.1016/j.bmcl.2019.126703
None ADMET T1/2 0.745 hr 10.1016/j.bmcl.2019.126769
None ADMET T1/2 0.9083 hr 10.1016/j.bmc.2018.05.003
None ADMET T1/2 1.0 hr 10.1021/acs.jmedchem.7b01465
None ADMET T1/2 1.053 hr 10.1016/j.ejmech.2016.04.052
None ADMET T1/2 1.542 hr 10.1016/j.bmc.2015.08.014
None ADMET T1/2 1.542 hr 10.1016/j.bmc.2017.09.037
None ADMET T1/2 2.567 hr 10.1016/j.bmc.2015.08.014
None ADMET T1/2 2.567 hr 10.1016/j.bmc.2017.09.037
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx900326k
None NON-PROTEIN TARGET Fu 0.82 None 10.1021/jm401963n
None No relevant target LogD nan None 10.1021/acs.jmedchem.7b01465
None No relevant target Log Kmemb 0.4 None 10.1021/jm0309001
None No relevant target Peff 63.7 ucm/s 10.1021/acs.jmedchem.9b01301
None No relevant target pKa 8.3 None 10.1021/jm070524a
None No relevant target pKa 10.07 None 10.1124/dmd.112.050278
None Unchecked Activity 82.7 % 10.1021/jm070524a
None Unchecked IC50 2415.0 nM None
None Unchecked IC50 nan None None
None Unchecked Ki 1636.0 nM None
None Unchecked Ki nan None None
None Unchecked PI nan None 10.1016/s0960-894x(99)00415-1
None Unchecked Potency 1635.3 nM None
None Unchecked Ratio 0.0004 None 10.1021/acs.jmedchem.9b01301
None Unchecked Ratio 0.302 None 10.1021/acs.jmedchem.9b01301

Metabolism Information