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Metergoline

AlkaPlorer ID: AK001980

Synonym: None

IUPAC Name: benzyl N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]carbamate

Structure

SMILES: CN1C[C@@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5

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InChI: InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1

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InChIKey: WZHJKEUHNJHDLS-QTGUNEKASA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 403.5260000000001

TPSA？: 46.5

MolLogP？: 4.064700000000003

Number of H-Donors: 1

Number of H-Acceptors: 4

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Potency 39810.7 nM None
Bos taurus Progesterone receptor IC50 nan None None
Bos taurus Progesterone receptor Ki nan None None
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 1641.0 nM None
Cavia porcellus Serotonin 4 (5-HT4) receptor Ki 274.0 nM None
Cricetulus griseus CHO IC50 16600.0 nM 10.1039/C3MD00310H
Escherichia coli K-12 Endonuclease 4 Potency 22387.2 nM None
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Potency 7924.5 nM None
Homo sapiens Acetylcholinesterase AC50 1096.3 nM 10.1038/s41467-023-40064-9
Homo sapiens Acetylcholinesterase IC50 1344.0 nM None
Homo sapiens Acetylcholinesterase Ki nan None None
Homo sapiens Adenosine A1 receptor IC50 nan None None
Homo sapiens Adenosine A1 receptor Ki nan None None
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 dehydrogenase 1A1 Potency 35481.3 nM None
Homo sapiens Alpha-1a adrenergic receptor AC50 52.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor Activity 30.0 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Alpha-1b adrenergic receptor Activity 123.0 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Alpha-1d adrenergic receptor Activity 91.0 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Alpha-1d adrenergic receptor IC50 136.0 nM None
Homo sapiens Alpha-1d adrenergic receptor Ki 67.0 nM None
Homo sapiens Alpha-2a adrenergic receptor AC50 87.2 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor Activity 31.0 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Alpha-2a adrenergic receptor IC50 58.0 nM None
Homo sapiens Alpha-2a adrenergic receptor Ki 22.0 nM None
Homo sapiens Alpha-2b adrenergic receptor Activity 41.0 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Alpha-2b adrenergic receptor IC50 16.0 nM None
Homo sapiens Alpha-2b adrenergic receptor Ki 7.516 nM None
Homo sapiens Alpha-2c adrenergic receptor Activity 30.0 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Alpha-2c adrenergic receptor IC50 189.0 nM None
Homo sapiens Alpha-2c adrenergic receptor Ki 27.0 nM None
Homo sapiens Anandamide amidohydrolase Inhibition 5.48 % 10.1016/j.bmcl.2009.09.086
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 Arachidonate 15-lipoxygenase, type II Potency 10000.0 nM None
Homo sapiens Arachidonate 15-lipoxygenase, type II Potency 15848.9 nM None
Homo sapiens Ataxin-2 Potency 11220.2 nM None
Homo sapiens Ataxin-2 Potency 25118.9 nM None
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 29081.0 nM None
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 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 10000.0 nM 10.1124/dmd.112.047068
Homo sapiens Bloom syndrome protein Potency 35481.3 nM None
Homo sapiens Bradykinin B2 receptor IC50 nan None None
Homo sapiens Bradykinin B2 receptor Ki nan None None
Homo sapiens Bromodomain adjacent to zinc finger domain protein 2B Potency 44668.4 nM None
Homo sapiens Calcitonin receptor IC50 nan None None
Homo sapiens Calcitonin receptor Ki nan None None
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 Cellular tumor antigen p53 Potency 12589.3 nM None
Homo sapiens Cholecystokinin A receptor IC50 nan None None
Homo sapiens Cholecystokinin A receptor Ki nan None None
Homo sapiens Chromobox protein homolog 1 Potency 44668.4 nM None
Homo sapiens Cyclooxygenase-1 AC50 24792.5 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 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 200.0 nM 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 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 Activity 18.9 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Delta opioid receptor IC50 nan None None
Homo sapiens Delta opioid receptor Ki nan None None
Homo sapiens DNA polymerase eta Potency 39810.7 nM None
Homo sapiens DNA polymerase iota Potency 100000.0 nM None
Homo sapiens DNA polymerase kappa Potency 42284.1 nM None
Homo sapiens Dopamine D1 receptor AC50 12.3 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor Activity 9.0 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Dopamine D1 receptor IC50 74.0 nM None
Homo sapiens Dopamine D1 receptor Ki 37.0 nM None
Homo sapiens Dopamine D1 receptor Potency 92.0 nM None
Homo sapiens Dopamine D1 receptor Potency 446.7 nM None
Homo sapiens Dopamine D2 receptor Activity 74.0 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Dopamine D2 receptor IC50 63.0 nM None
Homo sapiens Dopamine D2 receptor Ki 21.0 nM None
Homo sapiens Dopamine D3 receptor AC50 11.3 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor IC50 7.689 nM None
Homo sapiens Dopamine D3 receptor Ki 2.611 nM None
Homo sapiens Dopamine D4 receptor Activity 4.9 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Dopamine D4 receptor IC50 nan None None
Homo sapiens Dopamine D4 receptor Ki nan None None
Homo sapiens Dopamine transporter AC50 32.5 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter IC50 63.0 nM None
Homo sapiens Dopamine transporter Ki 50.0 nM None
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 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 Geminin Potency 15848.9 nM None
Homo sapiens Geminin Potency 16360.1 nM None
Homo sapiens Geminin Potency 23109.3 nM None
Homo sapiens Geminin Potency 25929.0 nM None
Homo sapiens Geminin Potency 33498.3 nM None
Homo sapiens Glucagon-like peptide 1 receptor Potency 15848.9 nM None
Homo sapiens Glucocorticoid receptor IC50 nan None None
Homo sapiens Glucocorticoid receptor Ki nan None None
Homo sapiens Guanine nucleotide-binding protein G(i) subunit alpha-1/Regulator of G-protein signaling 12 Potency 25118.9 nM None
Homo sapiens HEK293 Potency 18356.4 nM None
Homo sapiens HEK293 Potency 23099.9 nM None
Homo sapiens HEK293 Potency 29084.7 nM None
Homo sapiens Heparanase Activity nan None 10.1016/j.bmc.2013.01.033
Homo sapiens Heparanase Kd 1000000.0 nM 10.1016/j.bmc.2013.01.033
Homo sapiens HepG2 IC50 relative 6300.0 nM 10.6019/EOS300108
Homo sapiens HepG2 Potency 19952.6 nM None
Homo sapiens HERG AC50 360.0 nM 10.1038/s41467-023-40064-9
Homo sapiens HERG IC50 nan None None
Homo sapiens HERG Ki nan None None
Homo sapiens HERG Potency 2238.7 nM None
Homo sapiens Histamine H1 receptor Activity 98.2 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Histamine H1 receptor IC50 4133.0 nM None
Homo sapiens Histamine H1 receptor Ki 480.0 nM None
Homo sapiens Histamine H2 receptor Activity 104.0 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Histamine H2 receptor IC50 975.0 nM None
Homo sapiens Histamine H2 receptor Ki 959.0 nM None
Homo sapiens Histamine H3 receptor AC50 6243.7 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H4 receptor Activity 12.7 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Histone acetyltransferase GCN5 Potency 28183.8 nM None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 23778.1 nM None
Homo sapiens HMG-CoA reductase IC50 nan None None
Homo sapiens HMG-CoA reductase Ki nan None None
Homo sapiens Homo sapiens F 23.0 % 10.1016/j.bmc.2007.08.060
Homo sapiens Importin subunit beta-1/Snurportin-1 Potency 112201.8 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 Isocitrate dehydrogenase [NADP] cytoplasmic Potency 18356.4 nM None
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 Lysine-specific demethylase 4A Potency 50118.7 nM None
Homo sapiens Lysine-specific demethylase 4D-like Potency 22387.2 nM None
Homo sapiens Lysine-specific demethylase 4D-like Potency 39810.7 nM None
Homo sapiens Lysosomal alpha-glucosidase Potency 56234.1 nM 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 12589.3 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 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 Menin/Histone-lysine N-methyltransferase MLL Potency 2511.9 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 8912.5 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 22387.2 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 35481.3 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 39810.7 nM None
Homo sapiens Microtubule-associated protein tau Potency 1000.0 nM None
Homo sapiens Microtubule-associated protein tau Potency 11220.2 nM None
Homo sapiens Microtubule-associated protein tau Potency 12589.3 nM None
Homo sapiens Microtubule-associated protein tau Potency 14125.4 nM None
Homo sapiens Microtubule-associated protein tau Potency 15848.9 nM None
Homo sapiens Microtubule-associated protein tau Potency 25118.9 nM None
Homo sapiens Microtubule-associated protein tau Potency 31622.8 nM None
Homo sapiens Microtubule-associated protein tau Potency 35481.3 nM 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 Mothers against decapentaplegic homolog 3 Potency 35481.3 nM None
Homo sapiens M-phase phosphoprotein 8 Potency 89125.1 nM None
Homo sapiens Mu opioid receptor AC50 826.3 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 9983.0 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 Activity 1.2 nM 10.1016/j.bmc.2010.04.039
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 10264.3 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 Activity 17.7 nM 10.1016/j.bmc.2010.04.039
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 Activity 3.8 nM 10.1016/j.bmc.2010.04.039
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 Activity 36.9 nM 10.1016/j.bmc.2010.04.039
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 Muscleblind-like protein 1 Potency 22387.2 nM None
Homo sapiens Muscleblind-like protein 1 Potency 35481.3 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 4071.0 nM None
Homo sapiens Neurokinin 2 receptor Ki 1357.0 nM None
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 Niemann-Pick C1 protein Potency 58047.9 nM None
Homo sapiens Norepinephrine transporter AC50 514.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter Activity 1132.0 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Norepinephrine transporter IC50 366.0 nM None
Homo sapiens Norepinephrine transporter Ki 363.0 nM None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 14581.0 nM None
Homo sapiens Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Potency 26854.5 nM None
Homo sapiens Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Potency 35481.3 nM None
Homo sapiens Peripheral myelin protein 22 Potency 30131.3 nM None
Homo sapiens P-glycoprotein 1 Activity nan None 10.1124/jpet.102.039255
Homo sapiens P-glycoprotein 1 Inhibition 84.4 % 10.1124/jpet.102.039255
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 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 7079.5 nM None
Homo sapiens Prelamin-A/C Potency 7943.3 nM None
Homo sapiens Prelamin-A/C Potency 15848.9 nM None
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Prostanoid EP3 receptor Activity 21.7 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Prostanoid EP4 receptor Activity 15.2 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Protein kinase C alpha IC50 nan None None
Homo sapiens Protein kinase C alpha Ki nan None None
Homo sapiens Ras-related protein Rab-9A Potency 145809.7 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 Regulator of G-protein signaling 4 Potency 335.6 nM None
Homo sapiens Serine/threonine-protein kinase mTOR Potency 23280.9 nM None
Homo sapiens Serine/threonine-protein kinase mTOR Potency 26121.6 nM None
Homo sapiens 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 3.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 82.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 1a (5-HT1a) receptor Activity 10.0 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Serotonin 1a (5-HT1a) receptor EC50 7.5 nM 10.1021/np058114h
Homo sapiens Serotonin 1a (5-HT1a) receptor IC50 4.1 nM 10.1016/j.bmcl.2013.01.025
Homo sapiens Serotonin 1a (5-HT1a) receptor Inhibition -8.0 % 10.1016/j.bmcl.2013.01.025
Homo sapiens Serotonin 1a (5-HT1a) receptor Ki 2.3 nM 10.1016/j.bmcl.2013.01.025
Homo sapiens Serotonin 1a (5-HT1a) receptor Ki 13.0 nM 10.1021/jm990277d
Homo sapiens Serotonin 1b (5-HT1b) receptor Activity 28.0 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Serotonin 1d (5-HT1d) receptor Activity 0.9 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Serotonin 1e (5-HT1e) receptor Activity 1659.0 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Serotonin 2a (5-HT2a) receptor Activity 7.1 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Serotonin 2a (5-HT2a) receptor IC50 0.395 nM None
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki 0.113 nM None
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor Activity 2.6 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Serotonin 2b (5-HT2b) receptor IC50 0.442 nM None
Homo sapiens Serotonin 2b (5-HT2b) receptor Ki 0.281 nM None
Homo sapiens Serotonin 2c (5-HT2c) receptor AC50 12.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2c (5-HT2c) receptor IC50 0.663 nM None
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki 0.347 nM None
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki 0.5 nM 10.1021/jm00384a001
Homo sapiens Serotonin 3a (5-HT3a) receptor Activity 10000.0 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Serotonin 4 (5-HT4) receptor Activity 1274.0 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Serotonin 5a (5-HT5a) receptor Activity 562.0 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Serotonin 6 (5-HT6) receptor Activity 91.0 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Serotonin 6 (5-HT6) receptor IC50 28.0 nM None
Homo sapiens Serotonin 6 (5-HT6) receptor Ki 13.0 nM None
Homo sapiens Serotonin 7 (5-HT7) receptor Activity 18.0 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Serotonin 7 (5-HT7) receptor Ki 6.31 nM 10.1016/j.bmcl.2010.03.012
Homo sapiens Serotonin 7 (5-HT7) receptor Ki 6.31 nM 10.1016/j.ejmech.2019.111705
Homo sapiens Serotonin 7 (5-HT7) receptor Ki 6.31 nM 10.1021/jm030841r
Homo sapiens Serotonin transporter AC50 1300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 2174.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter Activity 89.7 nM 10.1016/j.bmc.2010.04.039
Homo sapiens Serotonin transporter IC50 590.0 nM None
Homo sapiens Serotonin transporter Ki 313.0 nM None
Homo sapiens SH-SY5Y Potency 25118.9 nM None
Homo sapiens Sigma opioid receptor IC50 nan None None
Homo sapiens Sigma opioid receptor Ki nan None None
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition nan % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 93.79 % 10.1124/mol.112.084152
Homo sapiens Survival motor neuron protein Potency 1258.9 nM None
Homo sapiens Survival motor neuron protein Potency 35481.3 nM None
Homo sapiens Thrombin AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thrombopoietin Potency 10000.0 nM None
Homo sapiens Thromboxane A2 receptor AC50 16564.6 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 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 1122.0 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 8414.4 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 11885.6 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 23109.3 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 26608.6 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 28183.8 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 29092.9 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 31622.8 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 56234.1 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 63095.7 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 70794.6 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 2 Potency 10000.0 nM None
Homo sapiens Vanilloid receptor Potency 11220.2 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 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 IC50 nan None None
Homo sapiens Vasopressin V1a receptor Ki nan None None
Leishmania mexicana Pyruvate kinase Potency 12589.3 nM None
Mus musculus Nitric oxide synthase, inducible IC50 nan None None
Mus musculus Nitric oxide synthase, inducible Ki nan None None
Mus musculus Nuclear receptor ROR-gamma Potency 11220.2 nM None
Mus musculus Nuclear receptor ROR-gamma Potency 22387.2 nM 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 IC50 2511.89 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 3162.28 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 3700.0 nM 10.1039/C3MD00310H
Plasmodium falciparum Plasmodium falciparum IC50 5011.87 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 7400.0 nM 10.1039/C3MD00310H
Plasmodium falciparum Plasmodium falciparum IC50 7943.28 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 10000.0 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum Potency 2936.2 nM None
Plasmodium falciparum Plasmodium falciparum Potency 3294.4 nM None
Plasmodium falciparum Plasmodium falciparum Potency 7375.3 nM None
Plasmodium falciparum Plasmodium falciparum Potency 10417.9 nM None
Plasmodium falciparum Plasmodium falciparum Potency 10691.0 nM None
Rattus norvegicus Aldose reductase IC50 nan None None
Rattus norvegicus Aldose reductase Ki nan None None
Rattus norvegicus Alpha-1a adrenergic receptor IC50 95.0 nM None
Rattus norvegicus Alpha-1a adrenergic receptor Ki 38.0 nM None
Rattus norvegicus Alpha-1b adrenergic receptor IC50 262.0 nM None
Rattus norvegicus Alpha-1b adrenergic receptor Ki 145.0 nM None
Rattus norvegicus Androgen Receptor IC50 nan None None
Rattus norvegicus Androgen Receptor Ki nan None None
Rattus norvegicus Dopamine D3 receptor Activity 14.0 nM 10.1016/j.bmc.2010.04.039
Rattus norvegicus GABA receptor alpha-1 subunit 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 Insulin receptor IC50 nan None None
Rattus norvegicus Insulin receptor Ki nan None None
Rattus norvegicus Kappa opioid receptor Activity 63.2 nM 10.1016/j.bmc.2010.04.039
Rattus norvegicus Muscarinic acetylcholine receptor M1 Potency 15848.9 nM None
Rattus norvegicus Muscarinic acetylcholine receptor M1 Potency 19952.6 nM None
Rattus norvegicus Nitric-oxide synthase, brain IC50 nan None None
Rattus norvegicus Nitric-oxide synthase, brain Ki nan None None
Rattus norvegicus Peripheral myelin protein 22 Potency 36125.4 nM None
Rattus norvegicus Serotonin 1 (5-HT1) receptor Ki 20.0 nM 10.1021/jm00384a001
Rattus norvegicus Serotonin 1a (5-HT1a) receptor IC50 6.175 nM None
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Ki 3.528 nM None
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Ki 6.0 nM 10.1021/jm00384a001
Rattus norvegicus Serotonin 1b (5-HT1b) receptor IC50 19.0 nM None
Rattus norvegicus Serotonin 1b (5-HT1b) receptor Ki 11.0 nM None
Rattus norvegicus Serotonin 1b (5-HT1b) receptor Ki 25.0 nM 10.1021/jm00384a001
Rattus norvegicus Serotonin 2 (5-HT2) receptor Ki 0.3 nM 10.1021/jm00384a001
Rattus norvegicus Serotonin 2 (5-HT2) receptor Ki 1.0 nM 10.1021/jm00384a001
Rattus norvegicus Serotonin 2 (5-HT2) receptor Ki nan nM 10.1021/jm00384a001
Rattus norvegicus Serotonin 2c (5-HT2c) receptor Activity 9.5 nM 10.1016/j.bmc.2010.04.039
Rattus norvegicus Serotonin 7 (5-HT7) receptor Ki 6.31 nM 10.1016/s0960-894x(00)00166-9
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 26679.5 nM None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 39810.7 nM None
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 11.48 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.1289 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 1.52 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index -0.1165 None 10.1101/2020.04.03.023846
Trypanosoma cruzi Trypanosoma cruzi EC50 4000.0 nM 10.1128/aac.01777-09
None ADMET Binding energy 13.0 kCal mol-1 10.1021/jm00378a021
None ADMET Drug uptake nan None 10.1016/j.bmc.2010.04.039
None ADMET EC50 18000.0 nM 10.1128/aac.01777-09
None NON-PROTEIN TARGET EC50 1624.0 nM 10.1038/nchembio873
None NON-PROTEIN TARGET EC50 3285.0 nM 10.1038/nchembio873
None NON-PROTEIN TARGET Potency 2511.9 nM None
None NON-PROTEIN TARGET Potency 3981.1 nM None
None NON-PROTEIN TARGET Potency 5011.9 nM None
None NON-PROTEIN TARGET Potency 7079.5 nM None
None NON-PROTEIN TARGET Potency 10000.0 nM None
None NON-PROTEIN TARGET Potency 11220.2 nM None
None Unchecked Ac50 3.548 uM None
None Unchecked Ac50 3.981 uM None
None Unchecked Ac50 6.31 uM None
None Unchecked Ac50 10.86 uM None
None Unchecked Ac50 12.19 uM None
None Unchecked Ac50 15.34 uM None
None Unchecked AC50 3548.1 nM None
None Unchecked AC50 3981.1 nM None
None Unchecked AC50 6309.6 nM None
None Unchecked EC50 20000.0 nM None
None Unchecked IC50 268.0 nM None
None Unchecked IC50 278.0 nM None
None Unchecked IC50 792.0 nM None
None Unchecked IC50 1923.0 nM None
None Unchecked IC50 20000.0 nM None
None Unchecked IC50 33330.0 nM None
None Unchecked IC50 nan None None
None Unchecked Inhibition nan % 10.1038/nchembio873
None Unchecked Ki 238.0 nM None
None Unchecked Ki 270.0 nM None
None Unchecked Ki 723.0 nM None
None Unchecked Ki 1282.0 nM None
None Unchecked Ki nan None None
None Unchecked Potency 4109.5 nM None
None Unchecked Potency 5623.4 nM None
None Unchecked Potency 6309.6 nM None
None Unchecked Potency 7079.5 nM None
None Unchecked Potency 11220.2 nM None
None Unchecked Potency 14125.4 nM None
None Unchecked Potency 16353.5 nM None
None Unchecked Potency 19952.6 nM None
None Unchecked Potency 23109.3 nM None
None Unchecked Potency 31622.8 nM None
None Unchecked Potency 35481.3 nM None
None Unchecked Potency 45479.2 nM None
None Unchecked Ratio EC50 2.02 None 10.1038/nchembio873
None Unchecked Ratio EC50 4.5 None 10.1128/aac.01777-09
None Unchecked Ratio IC50 4.5 None 10.1039/C3MD00310H

Metabolism Information