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Ergocryptine

AlkaPlorer ID: AK020058

Synonym: None

IUPAC Name: (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

Structure

SMILES: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=CN6)C[C@H]4N(C)C3)(C(C)C)C(=O)N12

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InChI: InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1

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InChIKey: YDOTUXAWKBPQJW-NSLWYYNWSA-N

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Properties Information

Molecule Weight: 575.7100000000002

TPSA？: 118.21

MolLogP？: 2.4303

Number of H-Donors: 3

Number of H-Acceptors: 6

RingCount: 7

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 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
Homo sapiens 15-hydroxyprostaglandin dehydrogenase [NAD+] Potency 35481.3 nM None
Homo sapiens Acetylcholinesterase IC50 nan None 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 IC50 nan None None
Homo sapiens Adenosine A3 receptor Ki nan None None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 25118.9 nM None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 31622.8 nM None
Homo sapiens Alpha-1d adrenergic receptor IC50 48.0 nM None
Homo sapiens Alpha-1d adrenergic receptor Ki 24.0 nM None
Homo sapiens Alpha-2a adrenergic receptor IC50 7.946 nM None
Homo sapiens Alpha-2a adrenergic receptor Ki 2.98 nM None
Homo sapiens Alpha-2b adrenergic receptor IC50 26.0 nM None
Homo sapiens Alpha-2b adrenergic receptor Ki 12.0 nM None
Homo sapiens Alpha-2c adrenergic receptor IC50 38.0 nM None
Homo sapiens Alpha-2c adrenergic receptor Ki 5.484 nM 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 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 2496.0 nM None
Homo sapiens Beta-3 adrenergic receptor Ki 1872.0 nM None
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 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 Caspase-1 Potency 25118.9 nM None
Homo sapiens Caspase-7 Potency 25118.9 nM 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 IC50 nan None None
Homo sapiens Cholecystokinin A receptor Ki nan None None
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 6000.0 nM 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 IC50 600.0 nM None
Homo sapiens Cytochrome P450 3A4 Ki nan None None
Homo sapiens Cytochrome P450 3A4 Potency 1000.0 nM None
Homo sapiens Delta opioid receptor IC50 nan None None
Homo sapiens Delta opioid receptor Ki nan None None
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 10000.0 nM None
Homo sapiens DNA dC->dU-editing enzyme APOBEC-3F Potency 17782.8 nM None
Homo sapiens DNA dC->dU-editing enzyme APOBEC-3G Potency 26608.6 nM None
Homo sapiens DNA polymerase iota Potency 11220.2 nM None
Homo sapiens DNA polymerase kappa Potency 891.3 nM None
Homo sapiens Dopamine D1 receptor IC50 403.0 nM None
Homo sapiens Dopamine D1 receptor Ki 202.0 nM None
Homo sapiens Dopamine D2 receptor IC50 1.95 nM None
Homo sapiens Dopamine D2 receptor Ki 0.65 nM None
Homo sapiens Dopamine D3 receptor IC50 0.589 nM None
Homo sapiens Dopamine D3 receptor Ki 0.2 nM None
Homo sapiens Dopamine D3 receptor Potency 199.5 nM None
Homo sapiens Dopamine D4 receptor IC50 nan None None
Homo sapiens Dopamine D4 receptor Ki nan None None
Homo sapiens Dopamine transporter IC50 nan None None
Homo sapiens Dopamine transporter Ki nan None None
Homo sapiens Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency 7943.3 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 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 Flap endonuclease 1 Potency 12589.3 nM None
Homo sapiens Geminin Potency 65.1 nM None
Homo sapiens Glucocorticoid receptor IC50 nan None None
Homo sapiens Glucocorticoid receptor Ki nan None None
Homo sapiens GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 Potency 31622.8 nM None
Homo sapiens HERG IC50 nan None None
Homo sapiens HERG Ki nan None None
Homo sapiens Histamine H1 receptor IC50 nan None None
Homo sapiens Histamine H1 receptor Ki nan None None
Homo sapiens Histamine H2 receptor IC50 nan None None
Homo sapiens Histamine H2 receptor Ki nan None None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 6309.6 nM None
Homo sapiens HMG-CoA reductase IC50 nan None None
Homo sapiens HMG-CoA reductase Ki nan None None
Homo sapiens Importin subunit beta-1/Snurportin-1 Potency 100000.0 nM None
Homo sapiens Interleukin-8 receptor A IC50 nan None None
Homo sapiens Interleukin-8 receptor A Ki nan None None
Homo sapiens Interleukin-8 receptor B IC50 nan None None
Homo sapiens Interleukin-8 receptor B Ki nan None None
Homo sapiens Kappa opioid receptor 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 15848.9 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 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 10000.0 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 35481.3 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 35481.3 nM None
Homo sapiens Microtubule-associated protein tau Potency 44668.4 nM None
Homo sapiens Monoamine oxidase A IC50 nan None None
Homo sapiens Monoamine oxidase A Ki nan None None
Homo sapiens Mu opioid receptor IC50 2427.0 nM None
Homo sapiens Mu opioid receptor Ki 985.0 nM None
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 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M2 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M3 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M3 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M4 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M4 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M5 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M5 Ki nan None None
Homo sapiens Neurokinin 1 receptor IC50 nan None None
Homo sapiens Neurokinin 1 receptor Ki nan None None
Homo sapiens Neurokinin 2 receptor IC50 nan None None
Homo sapiens Neurokinin 2 receptor Ki nan None None
Homo sapiens Neuropeptide Y receptor type 1 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 1 Ki nan None None
Homo sapiens Neuropeptide Y receptor type 2 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 2 Ki nan None None
Homo sapiens Norepinephrine transporter IC50 nan None None
Homo sapiens Norepinephrine transporter Ki nan None None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 12995.3 nM None
Homo sapiens Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Potency 44668.4 nM None
Homo sapiens P-glycoprotein 1 Ki 6430.0 nM 10.1124/mol.61.5.964
Homo sapiens P-glycoprotein 1 Ki 12200.0 nM 10.1124/mol.61.5.964
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 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 Regulator of G-protein signaling 4 Potency 56234.1 nM None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 65.1 nM None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 6506.4 nM None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 7051.0 nM None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 7079.5 nM None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 7911.3 nM None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 11220.2 nM None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 28183.8 nM None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 35481.3 nM None
Homo sapiens Serine/threonine-protein kinase PLK1 Potency 29934.9 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 2a (5-HT2a) receptor IC50 47.0 nM None
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki 14.0 nM None
Homo sapiens Serotonin 2b (5-HT2b) receptor IC50 13.0 nM None
Homo sapiens Serotonin 2b (5-HT2b) receptor Ki 8.217 nM None
Homo sapiens Serotonin 2c (5-HT2c) receptor IC50 147.0 nM None
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki 77.0 nM None
Homo sapiens Serotonin 6 (5-HT6) receptor IC50 16.0 nM None
Homo sapiens Serotonin 6 (5-HT6) receptor Ki 7.559 nM None
Homo sapiens Serotonin transporter IC50 nan None None
Homo sapiens Serotonin transporter Ki nan None None
Homo sapiens Sigma opioid receptor IC50 nan None None
Homo sapiens Sigma opioid receptor Ki nan None None
Homo sapiens Sphingomyelin phosphodiesterase Potency 31622.8 nM None
Homo sapiens Thromboxane-A synthase IC50 nan None None
Homo sapiens Thromboxane-A synthase Ki nan None None
Homo sapiens Tumor susceptibility gene 101 protein Potency 365.9 nM None
Homo sapiens Tumor susceptibility gene 101 protein Potency 50118.7 nM 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 16360.1 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 18837.5 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 20596.2 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 26608.6 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 17782.8 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 2 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
Homo sapiens Vitamin D receptor Potency 79432.8 nM None
Mus musculus Cholecystokinin A receptor IC50 80000.0 nM 10.1016/S0960-894X(00)80644-7
Mus musculus Cholecystokinin B receptor IC50 80000.0 nM 10.1016/S0960-894X(00)80644-7
Mus musculus Nitric oxide synthase, inducible IC50 nan None None
Mus musculus Nitric oxide synthase, inducible Ki nan None None
Mus musculus P-glycoprotein 1 Ki 26900.0 nM 10.1124/jpet.102.037549
Mus musculus P-glycoprotein 3 Ki 43500.0 nM 10.1124/jpet.102.037549
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 2936.2 nM None
Plasmodium falciparum Plasmodium falciparum Potency 3696.4 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 11.0 nM None
Rattus norvegicus Alpha-1a adrenergic receptor Ki 4.279 nM None
Rattus norvegicus Alpha-1b adrenergic receptor IC50 14.0 nM None
Rattus norvegicus Alpha-1b adrenergic receptor Ki 7.938 nM None
Rattus norvegicus Androgen Receptor IC50 nan None None
Rattus norvegicus Androgen Receptor Ki nan None None
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 Nitric-oxide synthase, brain IC50 nan None None
Rattus norvegicus Nitric-oxide synthase, brain Ki nan None None
Rattus norvegicus Serotonin 1a (5-HT1a) receptor IC50 2.631 nM None
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Ki 1.503 nM None
Rattus norvegicus Serotonin 1b (5-HT1b) receptor IC50 8.199 nM None
Rattus norvegicus Serotonin 1b (5-HT1b) receptor Ki 5.021 nM None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 15848.9 nM None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 44668.4 nM None
Schistosoma mansoni Thioredoxin glutathione reductase Potency 5623.4 nM None
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
Trypanosoma cruzi Cruzipain Potency 39810.7 nM None
None Unchecked IC50 3.279 nM None
None Unchecked IC50 nan None None
None Unchecked Ki 2.186 nM None
None Unchecked Ki nan None None
None Unchecked Potency 1000.0 nM None
None Unchecked Potency 7943.3 nM None
None Unchecked Potency 11220.2 nM None
None Unchecked Potency 14125.4 nM None
None Unchecked Potency 25118.9 nM None
None Unchecked Potency 39810.7 nM None

Metabolism Information