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Quetiapine

AlkaPlorer ID: AK022875

Synonym: None

IUPAC Name: 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol

Structure

SMILES: OCCOCCN1CCN(C2=NC3=CC=CC=C3SC3=C2C=CC=C3)CC1

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InChI: InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2

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InChIKey: URKOMYMAXPYINW-UHFFFAOYSA-N

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Reference

PubChem CID: 5002

CAS: 111974-69-7

SuperNatural Ⅲ: SN0378144

NPASS: NPC321617

COCONUT: CNP0347286

Source

Species Genus Family Order Class Phylum Kingdom Domain
Homo sapiens Homo Hominidae Primates Mammalia Chordata Metazoa Eukaryota

Properties Information

Molecule Weight: 383.51700000000017

TPSA？: 48.3

MolLogP？: 2.8560000000000016

Number of H-Donors: 1

Number of H-Acceptors: 6

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus anthracis Dihydrofolate reductase IC50 102000.0 nM 10.1128/aac.01666-08
Bos taurus Progesterone receptor IC50 nan None None
Bos taurus Progesterone receptor Ki nan None None
Cavia porcellus Histamine H1 receptor Ki 39.81 nM 10.1021/jm070516u
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 10400.0 nM 10.1002/jat.2784
Cavia porcellus Voltage-dependent L-type calcium channel subunit alpha-1C IC50 10400.0 nM 10.1093/cvr/cvr044
Escherichia coli K-12 Beta-lactamase AmpC Potency 1412.5 nM None
Homo sapiens Acetylcholinesterase AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Acetylcholinesterase IC50 nan None None
Homo sapiens Acetylcholinesterase Ki nan None None
Homo sapiens Adenosine A1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A1 receptor IC50 nan None None
Homo sapiens Adenosine A1 receptor Ki nan None None
Homo sapiens Adenosine A2a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A2a receptor IC50 nan None None
Homo sapiens Adenosine A2a receptor Ki nan None None
Homo sapiens Adenosine A3 receptor AC50 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 Adrenergic receptor alpha-1 Ki 4.5 nM 10.1021/jm0002432
Homo sapiens Adrenergic receptor alpha-1 Ki 7.0 nM 10.1016/j.bmcl.2020.127681
Homo sapiens Adrenergic receptor alpha-1 Ki 58.0 nM 10.1021/jm030480f
Homo sapiens Adrenergic receptor alpha-2 Ki 87.0 nM 10.1021/jm030480f
Homo sapiens Adrenergic receptor alpha-2 Ki 1100.0 nM 10.1021/jm0002432
Homo sapiens Alpha-1a adrenergic receptor AC50 60.7 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 130.2 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 150.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 260.5 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-1a adrenergic receptor Ki 20.0 nM None
Homo sapiens Alpha-1a adrenergic receptor Ki 100.0 nM 10.1039/C2MD00311B
Homo sapiens Alpha-1b adrenergic receptor Ki 100.0 nM 10.1039/C2MD00311B
Homo sapiens Alpha-1d adrenergic receptor IC50 96.6 nM None
Homo sapiens Alpha-1d adrenergic receptor Ki 47.5 nM None
Homo sapiens Alpha-2a adrenergic receptor AC50 5589.2 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 23000.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor IC50 2491.4 nM None
Homo sapiens Alpha-2a adrenergic receptor Inhibition 23.0 % 10.1021/jm2013419
Homo sapiens Alpha-2a adrenergic receptor Ki 934.3 nM None
Homo sapiens Alpha-2a adrenergic receptor Ki 1000.0 nM 10.1039/C2MD00311B
Homo sapiens Alpha-2b adrenergic receptor AC50 470.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2b adrenergic receptor IC50 100.3 nM None
Homo sapiens Alpha-2b adrenergic receptor Ki 45.8 nM None
Homo sapiens Alpha-2b adrenergic receptor Ki 1000.0 nM 10.1039/C2MD00311B
Homo sapiens Alpha-2c adrenergic receptor AC50 1000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2c adrenergic receptor IC50 420.8 nM None
Homo sapiens Alpha-2c adrenergic receptor Ki 61.1 nM None
Homo sapiens Alpha-2c adrenergic receptor Ki 100.0 nM 10.1039/C2MD00311B
Homo sapiens Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 ATPase family AAA domain-containing protein 5 Potency 183.5 nM 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 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor IC50 nan None None
Homo sapiens Beta-2 adrenergic receptor Ki nan None None
Homo sapiens Beta-3 adrenergic receptor AC50 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 Bile salt export pump AC50 129999.0 nM 10.1038/s41467-023-40064-9
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 Cannabinoid CB1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cannabinoid CB1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cannabinoid CB1 receptor IC50 nan None None
Homo sapiens Cannabinoid CB1 receptor Ki nan None None
Homo sapiens Carbonic anhydrase II IC50 nan None None
Homo sapiens Carbonic anhydrase II Ki nan None None
Homo sapiens Caspase-1 IC50 nan None None
Homo sapiens Caspase-1 Ki nan None None
Homo sapiens Cathepsin G IC50 nan None None
Homo sapiens Cathepsin G Ki nan None None
Homo sapiens C-C chemokine receptor type 2 IC50 nan None None
Homo sapiens C-C chemokine receptor type 2 Ki nan None None
Homo sapiens C-C chemokine receptor type 4 IC50 nan None None
Homo sapiens C-C chemokine receptor type 4 Ki nan None None
Homo sapiens C-C chemokine receptor type 5 IC50 nan None None
Homo sapiens C-C chemokine receptor type 5 Ki nan None None
Homo sapiens Cholecystokinin A receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cholecystokinin A receptor IC50 nan None None
Homo sapiens Cholecystokinin A receptor Ki nan None None
Homo sapiens Cholecystokinin B receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Corticotropin releasing factor receptor 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Corticotropin releasing factor receptor 2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-1 IC50 nan None None
Homo sapiens Cyclooxygenase-1 Ki nan None None
Homo sapiens Cyclooxygenase-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-2 IC50 nan None None
Homo sapiens Cyclooxygenase-2 Ki nan None None
Homo sapiens Cysteinyl leukotriene receptor 1 IC50 nan None None
Homo sapiens Cysteinyl leukotriene receptor 1 Ki nan None None
Homo sapiens Cytochrome P450 1A2 IC50 nan None None
Homo sapiens Cytochrome P450 1A2 Ki nan None None
Homo sapiens Cytochrome P450 2A6 IC50 nan None None
Homo sapiens Cytochrome P450 2A6 Ki nan None None
Homo sapiens Cytochrome P450 2C19 IC50 nan None None
Homo sapiens Cytochrome P450 2C19 Ki nan None None
Homo sapiens Cytochrome P450 2C9 IC50 nan None None
Homo sapiens Cytochrome P450 2C9 Ki nan None None
Homo sapiens Cytochrome P450 2D6 IC50 nan None None
Homo sapiens Cytochrome P450 2D6 Ki nan None None
Homo sapiens Cytochrome P450 2E1 IC50 nan None None
Homo sapiens Cytochrome P450 2E1 Ki nan None None
Homo sapiens Cytochrome P450 3A4 Activity nan None None
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 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 543.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor AC50 855.4 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor AC50 1280.6 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor AC50 6699.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor IC50 429.3 nM None
Homo sapiens Dopamine D1 receptor Ki 214.6 nM None
Homo sapiens Dopamine D1 receptor Ki 390.0 nM 10.1021/jm0002432
Homo sapiens Dopamine D1 receptor Ki 1000.0 nM 10.1039/C2MD00311B
Homo sapiens Dopamine D1 receptor Ki 1300.0 nM 10.1016/j.bmc.2008.06.030
Homo sapiens Dopamine D1 receptor Ki 4240.0 nM 10.1021/jm030480f
Homo sapiens Dopamine D2 receptor AC50 710.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D2 receptor Activity nan None 10.1016/j.bmc.2011.02.033
Homo sapiens Dopamine D2 receptor Activity nan None 10.1021/jm070516u
Homo sapiens Dopamine D2 receptor IC50 1329.9 nM None
Homo sapiens Dopamine D2 receptor Ki 63.1 nM 10.1016/s0960-894x(01)00200-1
Homo sapiens Dopamine D2 receptor Ki 69.0 nM 10.1021/jm0002432
Homo sapiens Dopamine D2 receptor Ki 140.0 nM 10.1016/j.bmc.2016.06.038
Homo sapiens Dopamine D2 receptor Ki 180.0 nM 10.1016/j.bmc.2008.06.030
Homo sapiens Dopamine D2 receptor Ki 309.03 nM 10.1021/acs.jmedchem.1c00497
Homo sapiens Dopamine D2 receptor Ki 310.0 nM 10.1021/jm030480f
Homo sapiens Dopamine D2 receptor Ki 400.0 nM None
Homo sapiens Dopamine D2 receptor Ki 443.3 nM None
Homo sapiens Dopamine D2 receptor Ki 1000.0 nM 10.1039/C2MD00311B
Homo sapiens Dopamine D2 receptor Occ 30.0 % 10.1039/C7MD00448F
Homo sapiens Dopamine D2 receptor Ratio 0.95 None 10.1016/s0960-894x(01)00200-1
Homo sapiens Dopamine D2 receptor Ratio nan None 10.1016/s0960-894x(01)00200-1
Homo sapiens Dopamine D3 receptor AC50 628.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor AC50 1688.3 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor IC50 1163.2 nM None
Homo sapiens Dopamine D3 receptor Ki 251.19 nM 10.1021/jm070516u
Homo sapiens Dopamine D3 receptor Ki 320.0 nM 10.1016/j.bmc.2008.06.030
Homo sapiens Dopamine D3 receptor Ki 340.0 nM 10.1021/jm0002432
Homo sapiens Dopamine D3 receptor Ki 395.1 nM None
Homo sapiens Dopamine D3 receptor Ki 650.0 nM 10.1021/jm030480f
Homo sapiens Dopamine D3 receptor Ki 1000.0 nM 10.1039/C2MD00311B
Homo sapiens Dopamine D4 receptor AC50 1596.2 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D4 receptor Activity nan None 10.1021/jm070516u
Homo sapiens Dopamine D4 receptor IC50 nan None None
Homo sapiens Dopamine D4 receptor Ki 1000.0 nM 10.1021/jm2013419
Homo sapiens Dopamine D4 receptor Ki 1000.0 nM 10.1039/C2MD00311B
Homo sapiens Dopamine D4 receptor Ki 1600.0 nM 10.1021/jm0002432
Homo sapiens Dopamine D4 receptor Ki 1600.0 nM 10.1021/jm030480f
Homo sapiens Dopamine D4 receptor Ki 2200.0 nM 10.1016/j.bmc.2008.06.030
Homo sapiens Dopamine D4 receptor Ki nan None None
Homo sapiens Dopamine D4 receptor Log Ki nan None 10.1016/s0960-894x(01)00200-1
Homo sapiens Dopamine D5 receptor Ki 1000.0 nM 10.1039/C2MD00311B
Homo sapiens Dopamine transporter AC50 30000.0 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 Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Gastric inhibitory polypeptide receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Geminin Potency 13335.9 nM None
Homo sapiens Ghrelin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucagon receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucocorticoid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucocorticoid receptor IC50 nan None None
Homo sapiens Glucocorticoid receptor Ki nan None None
Homo sapiens HepG2 Potency 4466.8 nM None
Homo sapiens HERG AC50 14839.9 nM 10.1038/s41467-023-40064-9
Homo sapiens HERG IC50 5754.4 nM 10.1016/j.ejmech.2010.11.042
Homo sapiens HERG IC50 5800.0 nM 10.1093/cvr/cvr044
Homo sapiens HERG IC50 nan None None
Homo sapiens HERG Ki nan None None
Homo sapiens Histamine H1 receptor AC50 26.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H1 receptor IC50 39.6 nM None
Homo sapiens Histamine H1 receptor Inhibition 76.0 % 10.1021/acs.jmedchem.1c00497
Homo sapiens Histamine H1 receptor Ki 4.599 nM None
Homo sapiens Histamine H1 receptor Ki 8.7 nM 10.1016/j.bmc.2008.06.030
Homo sapiens Histamine H1 receptor Ki 10.0 nM 10.1039/C2MD00311B
Homo sapiens Histamine H1 receptor Ki 10.0 nM None
Homo sapiens Histamine H1 receptor Ki 11.0 nM 10.1016/j.bmcl.2020.127681
Homo sapiens Histamine H1 receptor Ki 19.0 nM 10.1021/jm030480f
Homo sapiens Histamine H1 receptor Ki 21.0 nM 10.1021/jm0002432
Homo sapiens Histamine H2 receptor AC50 410.2 nM 10.1038/s41467-023-40064-9
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 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone acetyltransferase GCN5 Potency 39810.7 nM None
Homo sapiens Histone deacetylase 6 Inhibition -14.89 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 0.72 % 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 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 Drugexcretion 1.0 %ID 10.1039/C7MD00448F
Homo sapiens Homo sapiens T1/2 6.0 hr 10.1039/C7MD00448F
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 1583.9 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 p38 alpha IC50 nan None None
Homo sapiens MAP kinase p38 alpha Ki nan None None
Homo sapiens Matrix metalloproteinase-1 IC50 nan None None
Homo sapiens Matrix metalloproteinase-1 Ki nan None None
Homo sapiens Matrix metalloproteinase 9 IC50 nan None None
Homo sapiens Matrix metalloproteinase 9 Ki nan None None
Homo sapiens Melanocortin receptor 3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 3 IC50 nan None None
Homo sapiens Melanocortin receptor 3 Ki nan None None
Homo sapiens Melanocortin receptor 4 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 4 IC50 nan None None
Homo sapiens Melanocortin receptor 4 Ki nan None None
Homo sapiens Melanocortin receptor 5 IC50 nan None None
Homo sapiens Melanocortin receptor 5 Ki nan None None
Homo sapiens Monoamine oxidase A AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoamine oxidase A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoamine oxidase A IC50 nan None None
Homo sapiens Monoamine oxidase A Ki nan None None
Homo sapiens Motilin receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor AC50 1397.5 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor AC50 1802.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor AC50 4732.9 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 Ki 1020.0 nM 10.1021/jm030480f
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 1900.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 2843.3 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 4100.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 EC50 10000.0 nM 10.1016/j.bmcl.2021.127911
Homo sapiens Muscarinic acetylcholine receptor M1 Emax 5.0 % 10.1016/j.bmcl.2021.127911
Homo sapiens Muscarinic acetylcholine receptor M1 IC50 2615.0 nM None
Homo sapiens Muscarinic acetylcholine receptor M1 Inhibition 88.0 % 10.1021/acs.jmedchem.1c00497
Homo sapiens Muscarinic acetylcholine receptor M1 Ki 56.0 nM 10.1021/jm0002432
Homo sapiens Muscarinic acetylcholine receptor M1 Ki 100.0 nM 10.1016/j.bmc.2008.06.030
Homo sapiens Muscarinic acetylcholine receptor M1 Ki 398.11 nM 10.1021/jm070516u
Homo sapiens Muscarinic acetylcholine receptor M1 Ki 629.8 nM None
Homo sapiens Muscarinic acetylcholine receptor M1 Ki 1000.0 nM 10.1039/C2MD00311B
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 876.4 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 1740.6 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 5569.5 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 8700.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 IC50 3344.7 nM None
Homo sapiens Muscarinic acetylcholine receptor M2 Ki 1000.0 nM 10.1039/C2MD00311B
Homo sapiens Muscarinic acetylcholine receptor M2 Ki 1189.2 nM None
Homo sapiens Muscarinic acetylcholine receptor M3 AC50 8600.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M3 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M3 Ki 1000.0 nM 10.1039/C2MD00311B
Homo sapiens Muscarinic acetylcholine receptor M3 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M4 IC50 1578.7 nM None
Homo sapiens Muscarinic acetylcholine receptor M4 Ki 125.89 nM 10.1021/jm070516u
Homo sapiens Muscarinic acetylcholine receptor M4 Ki 220.2 nM None
Homo sapiens Muscarinic acetylcholine receptor M4 Ki 1000.0 nM 10.1039/C2MD00311B
Homo sapiens Muscarinic acetylcholine receptor M5 IC50 3000.7 nM None
Homo sapiens Muscarinic acetylcholine receptor M5 Ki 1000.0 nM 10.1039/C2MD00311B
Homo sapiens Muscarinic acetylcholine receptor M5 Ki 2155.9 nM 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 Neuropeptide Y receptor type 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 1 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 1 Ki nan None None
Homo sapiens Neuropeptide Y receptor type 2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 2 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 2 Ki nan None None
Homo sapiens Neurotensin receptor 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter IC50 nan None None
Homo sapiens Norepinephrine transporter Ki nan None None
Homo sapiens PC-3 FC 1.013 None 10.1038/nchembio790
Homo sapiens P-glycoprotein 1 Km 12300.0 nM 10.1016/s0024-3205(02)01680-6
Homo sapiens Phosphodiesterase 3A AC50 10000.0 nM 10.1038/s41467-023-40064-9
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 Phosphodiesterase 4D AC50 10000.0 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 Prelamin-A/C Potency 35481.3 nM 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 Rap guanine nucleotide exchange factor 3 Potency 125892.5 nM 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 113.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 418.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 3100.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 1a (5-HT1a) receptor Ki 79.43 nM 10.1021/jm070516u
Homo sapiens Serotonin 1a (5-HT1a) receptor Ki 125.0 nM 10.1021/jm2013419
Homo sapiens Serotonin 1a (5-HT1a) receptor Ki 180.0 nM 10.1016/j.bmc.2016.06.038
Homo sapiens Serotonin 1a (5-HT1a) receptor Ki 230.0 nM 10.1016/j.bmc.2008.06.030
Homo sapiens Serotonin 1a (5-HT1a) receptor Ki 300.0 nM 10.1016/j.bmcl.2019.126679
Homo sapiens Serotonin 1a (5-HT1a) receptor Ki 830.0 nM 10.1021/jm0002432
Homo sapiens Serotonin 1a (5-HT1a) receptor Ki 1000.0 nM 10.1039/C2MD00311B
Homo sapiens Serotonin 1b (5-HT1b) receptor Ki 1000.0 nM 10.1039/C2MD00311B
Homo sapiens Serotonin 1d (5-HT1d) receptor Ki 1000.0 nM 10.1039/C2MD00311B
Homo sapiens Serotonin 1e (5-HT1e) receptor Ki 1000.0 nM 10.1039/C2MD00311B
Homo sapiens Serotonin 2 (5-HT2) receptor Ki 220.0 nM 10.1016/s0960-894x(01)00200-1
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 89.5 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 3144.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor IC50 117.8 nM None
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki 31.0 nM 10.1016/j.bmcl.2019.126679
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki 33.6 nM None
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki 63.1 nM 10.1021/jm070516u
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki 82.0 nM 10.1021/jm0002432
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki 101.0 nM 10.1021/jm2013419
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki 120.0 nM 10.1021/jm030480f
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki 120.23 nM 10.1021/acs.jmedchem.1c00497
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki 202.0 nM None
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki 220.0 nM 10.1016/j.bmc.2008.06.030
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki 220.0 nM 10.1016/j.bmc.2016.06.038
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki 1000.0 nM 10.1039/C2MD00311B
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 281.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 4214.9 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 213.5 nM None
Homo sapiens Serotonin 2b (5-HT2b) receptor Ki 135.9 nM None
Homo sapiens Serotonin 2b (5-HT2b) receptor Ki 251.19 nM 10.1021/jm070516u
Homo sapiens Serotonin 2c (5-HT2c) receptor AC50 2900.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2c (5-HT2c) receptor Activity nan None 10.1021/jm070516u
Homo sapiens Serotonin 2c (5-HT2c) receptor IC50 3300.8 nM None
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki 1000.0 nM 10.1039/C2MD00311B
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki 1400.0 nM 10.1016/j.bmc.2008.06.030
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki 1500.0 nM 10.1021/jm0002432
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki 1729.0 nM None
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki 2000.0 nM None
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki 3820.0 nM 10.1021/jm030480f
Homo sapiens Serotonin 3 (5-HT3) receptor Activity nan None 10.1021/jm070516u
Homo sapiens Serotonin 3a (5-HT3a) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 3a (5-HT3a) receptor Ki 1000.0 nM 10.1039/C2MD00311B
Homo sapiens Serotonin 5a (5-HT5a) receptor Ki 1000.0 nM 10.1039/C2MD00311B
Homo sapiens Serotonin 6 (5-HT6) receptor AC50 5668.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 6 (5-HT6) receptor Activity nan None 10.1021/jm070516u
Homo sapiens Serotonin 6 (5-HT6) receptor IC50 nan None None
Homo sapiens Serotonin 6 (5-HT6) receptor Ki 1000.0 nM 10.1039/C2MD00311B
Homo sapiens Serotonin 6 (5-HT6) receptor Ki 1400.0 nM 10.1016/j.bmc.2008.06.030
Homo sapiens Serotonin 6 (5-HT6) receptor Ki nan None None
Homo sapiens Serotonin 7 (5-HT7) receptor AC50 2185.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 7 (5-HT7) receptor Ki 63.1 nM 10.1021/jm070516u
Homo sapiens Serotonin 7 (5-HT7) receptor Ki 1000.0 nM 10.1039/C2MD00311B
Homo sapiens Serotonin transporter AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter Activity nan None 10.1021/jm070516u
Homo sapiens Serotonin transporter IC50 nan None None
Homo sapiens Serotonin transporter Ki 1000.0 nM None
Homo sapiens Serotonin transporter Ki 18000.0 nM 10.1016/j.bmc.2008.06.030
Homo sapiens Serotonin transporter Ki nan None None
Homo sapiens Sigma opioid receptor IC50 2293.5 nM None
Homo sapiens Sigma opioid receptor Ki 963.9 nM None
Homo sapiens Sodium channel protein type V alpha subunit AC50 43000.2 nM 10.1038/s41467-023-40064-9
Homo sapiens Sodium channel protein type V alpha subunit IC50 16900.0 nM 10.1093/cvr/cvr044
Homo sapiens Thrombin AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane-A synthase IC50 nan None None
Homo sapiens Thromboxane-A synthase Ki nan None None
Homo sapiens Transcriptional regulator ERG Potency 3981.1 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 Tyrosyl-DNA phosphodiesterase 1 Potency 16360.1 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 18837.5 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 23715.0 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 25929.0 nM 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 Vascular endothelial growth factor receptor 2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasoactive intestinal polypeptide receptor 1 IC50 nan None None
Homo sapiens Vasoactive intestinal polypeptide receptor 1 Ki nan None None
Homo sapiens Vasopressin V1a receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V1a receptor 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 Whole blood Retention_time 5.35 min 10.1007/s00044-012-9977-1
Mus musculus Hypothalamus Activity nan None 10.1073/pnas.0611417104
Mus musculus Mus musculus Activity 0.0 None 10.1021/jm000242+
Mus musculus Mus musculus Activity 2.0 None 10.1021/jm000242+
Mus musculus Mus musculus Activity 3.0 None 10.1021/jm000242+
Mus musculus Mus musculus Activity 8.0 None 10.1021/jm000242+
Mus musculus Mus musculus Activity 11.0 None 10.1021/jm000242+
Mus musculus Mus musculus Activity 14.0 None 10.1021/jm000242+
Mus musculus Mus musculus Activity 15.0 None 10.1021/jm000242+
Mus musculus Mus musculus Activity 18.0 None 10.1021/jm000242+
Mus musculus Mus musculus Activity 19.0 None 10.1021/jm000242+
Mus musculus Mus musculus Activity nan None 10.1016/j.ejmech.2022.114218
Mus musculus Mus musculus Activity nan None 10.1073/pnas.0611417104
Mus musculus Mus musculus ED50 9.0 umol.kg-1 10.1016/s0960-894x(01)00200-1
Mus musculus Mus musculus ED50 51.0 umol.kg-1 10.1016/s0960-894x(01)00200-1
Mus musculus Mus musculus ED50 60.0 umol.kg-1 10.1016/s0960-894x(01)00200-1
Mus musculus Mus musculus MED 5.0 mg kg-1 10.1016/j.ejmech.2020.112149
Mus musculus Mus musculus MED 10.0 mg kg-1 10.1016/j.ejmech.2020.112149
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
Plasmodium falciparum Plasmodium falciparum Potency 11689.1 nM None
Rattus norvegicus Adrenergic receptor alpha-1 Ki 12.59 nM 10.1021/jm070516u
Rattus norvegicus Adrenergic receptor alpha-2 Activity nan None 10.1021/jm070516u
Rattus norvegicus Aldose reductase IC50 nan None None
Rattus norvegicus Aldose reductase Ki nan None None
Rattus norvegicus Alpha-1a adrenergic receptor IC50 86.2 nM None
Rattus norvegicus Alpha-1a adrenergic receptor Inhibition 75.0 % 10.1021/acs.jmedchem.1c00497
Rattus norvegicus Alpha-1a adrenergic receptor Ki 34.9 nM None
Rattus norvegicus Alpha-1b adrenergic receptor IC50 24.5 nM None
Rattus norvegicus Alpha-1b adrenergic receptor Ki 13.6 nM 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 0.025 None 10.1021/jm801441s
Rattus norvegicus Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Dopamine D2 receptor IC50 330.0 nM 10.1021/jm000242+
Rattus norvegicus Dopamine D2 receptor Ki 180.0 nM 10.1016/j.ejmech.2011.07.022
Rattus norvegicus Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a) Ratio Ki 0.99 None 10.1016/j.ejmech.2011.07.022
Rattus norvegicus GABA receptor alpha-1 subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glycine receptor IC50 nan None None
Rattus norvegicus Glycine receptor Ki nan None None
Rattus norvegicus Histamine H1 receptor IC50 40.0 nM 10.1073/pnas.0611417104
Rattus norvegicus Insulin receptor IC50 nan None None
Rattus norvegicus Insulin receptor Ki nan None None
Rattus norvegicus Nitric-oxide synthase, brain IC50 nan None None
Rattus norvegicus Nitric-oxide synthase, brain Ki nan None None
Rattus norvegicus Rattus norvegicus Activity nan None 10.1016/j.ejmech.2022.114218
Rattus norvegicus Rattus norvegicus ALB 43000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 43700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 46300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 292.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 307.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 332.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 406.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 39.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 48.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 50.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 64.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 71.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 75.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 90.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BASO 0.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BASOLE 0.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 1.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 2.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 2.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 153.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 166.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 200.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 96.67 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 101.0 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 101.67 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 103.0 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 466.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 566.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 613.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 783.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 126.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 184.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 403.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 448.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 25000000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 26330000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 31000000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 1.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 2.1 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 2.2 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 2.9 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 0.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOSLE 0.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1380.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1433.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1480.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1540.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 34.3 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 34.93 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 37.83 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 38.03 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 138700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 141700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 150700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 151700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Kp 8.5 None 10.1016/j.ejmech.2019.111643
Rattus norvegicus Rattus norvegicus K(p,uu,brain) 0.9 None 10.1016/j.ejmech.2019.111643
Rattus norvegicus Rattus norvegicus LDH 116.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 150.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 232.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 287.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 8.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 8.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 9.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 12.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 7521.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 9655.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 13853.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 15536.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 89.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 90.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 91.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 92.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 24.33 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 24.83 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 24.93 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 25.27 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 396000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 401000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 404300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 405300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 60.67 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 61.7 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 62.27 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 62.6 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MED 1.0 mg kg-1 10.1021/acs.jmedchem.1c00497
Rattus norvegicus Rattus norvegicus MED 3.0 mg kg-1 10.1021/acs.jmedchem.1c00497
Rattus norvegicus Rattus norvegicus MED 100.0 mg kg-1 10.1021/acs.jmedchem.1c00497
Rattus norvegicus Rattus norvegicus MONO 22.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 233.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 281.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 318.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 0.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 1.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 2.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 5.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 6.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 9.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 577.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 789.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 1032.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 1612.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 102.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 114.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 122.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 143.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1115670.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1122670.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1152330.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1335330.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.14 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.23 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.89 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 7.45 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 55700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 60300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 61300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 66700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5570000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5610000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 6080000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 6230000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBCNUC 0.0 /100WBC 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBCNUC 0.33 /100WBC 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 142.07 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 143.73 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 145.0 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 148.9 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Tissue Severity Score nan None 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 10.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 13.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 21.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 21.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 8330.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 10470.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 15170.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 17470.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Serotonin 1a (5-HT1a) receptor IC50 1426.4 nM None
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Ki 230.0 nM 10.1016/j.ejmech.2011.07.022
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Ki 815.1 nM 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 2a (5-HT2a) receptor Ki 220.0 nM 10.1016/j.ejmech.2011.07.022
Rattus norvegicus Synaptic vesicular amine transporter AC50 16000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Transporter Ki 680.0 nM 10.1016/j.bmc.2008.06.030
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 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 Biotransformation nan None 10.1038/s41586-019-1291-3
None ADMET EFTPC 21.5 nM 10.1093/cvr/cvr044
None ADMET log10(%HIA +10) 1.919 None 10.1016/j.ejmech.2010.11.005
None ADMET T1/2 6.0 hr 10.1016/j.bmcl.2019.06.043
None Hepatotoxicity HepSE_bilirubinemia 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholecystitis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholelithiasis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cirrhosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_Combined Scores 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_elevated liver function tests 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic failure 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic necrosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatitis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatomegaly 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_jaundice 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver disease 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver fatty 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver function tests abnormal 0.0 None 10.1371/journal.pcbi.1002310
None NON-PROTEIN TARGET Hepatotoxicity (acute) 1.9 % 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) 3.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 14.8 % 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 No of monkeys 0.0 None 10.1021/jm000242+
None NON-PROTEIN TARGET No of monkeys 1.0 None 10.1021/jm000242+
None NON-PROTEIN TARGET No of monkeys 2.0 None 10.1021/jm000242+
None No relevant target LogD 3.4 None 10.1021/jm801441s
None No relevant target log K 2.84 None 10.1021/jm2013419
None No relevant target LogP 3.54 None 10.1021/jm801441s
None No relevant target pKa 3.64 None 10.1021/jm801441s
None No relevant target pKa 6.91 None 10.1021/jm801441s
None No relevant target pKa 11.18 None 10.1124/dmd.112.050278
None No relevant target Solubility 310000.0 nM 10.1016/j.bmcl.2010.10.068
None Unchecked Ac50 2.239 uM None
None Unchecked Ac50 8.913 uM None
None Unchecked Ac50 14.13 uM None
None Unchecked Ac50 25.12 uM None
None Unchecked Ac50 39.81 uM None
None Unchecked AC50 2238.7 nM None
None Unchecked AC50 8912.5 nM None
None Unchecked AC50 14125.4 nM None
None Unchecked AC50 25120.0 nM None
None Unchecked AC50 39810.7 nM None
None Unchecked Activity nan None 10.1016/j.ejmech.2020.112149
None Unchecked Hepatotoxicity (acute) 1.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (association with vascular disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (choleostasis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (chronic liver disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cirrhosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (comment) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cytolytic) 1.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (malignant tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (severe hepatitis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (steatosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (successful reintroduction) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked IC50 1521.1 nM None
None Unchecked IC50 1885.1 nM None
None Unchecked IC50 nan None None
None Unchecked Kd 1300000.0 nM 10.1021/jm800825n
None Unchecked Ki 1014.1 nM None
None Unchecked Ki 1160.1 nM None
None Unchecked Ki nan None None
None Unchecked MED 10.0 mg kg-1 10.1016/j.ejmech.2020.112149
None Unchecked MED 30.0 mg kg-1 10.1016/j.ejmech.2020.112149
None Unchecked Occ 12.0 % 10.1016/j.bmcl.2020.127563
None Unchecked Occ 30.0 % 10.1016/j.bmcl.2020.127563
None Unchecked Potency 5173.5 nM None

Metabolism Information