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3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

AlkaPlorer ID: AK094578

Synonym: None

IUPAC Name: 5-methyl-2-phenyl-4H-pyrazol-3-one

Structure

SMILES: CC1=NN(C2=CC=CC=C2)C(=O)C1

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InChI: InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3

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InChIKey: QELUYTUMUWHWMC-UHFFFAOYSA-N

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Reference

PubChem CID: 4021

CAS: 115566-83-1

NPASS: NPC486422

COCONUT: CNP0361465

Source

Species Genus Family Order Class Phylum Kingdom Domain
Whitmania pigra Whitmania Haemopidae Hirudinida Clitellata Annelida Metazoa Eukaryota

Properties Information

Molecule Weight: 174.20299999999995

TPSA？: 32.67

MolLogP？: 1.7992

Number of H-Donors: 0

Number of H-Acceptors: 2

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus anthracis Anthrax lethal factor Potency 1.6 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 nan None None
Cavia porcellus Serotonin 4 (5-HT4) receptor Ki nan None None
Homo sapiens 5'-nucleotidase Inhibition 15.0 % 10.1016/j.ejmech.2013.10.053
Homo sapiens A549 Inhibition 19.22 % 10.1016/j.bmcl.2016.03.024
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 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 2511.9 nM None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 5011.9 nM None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 10000.0 nM None
Homo sapiens Alpha-1a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1d adrenergic receptor IC50 nan None None
Homo sapiens Alpha-1d adrenergic receptor Ki nan None None
Homo sapiens Alpha-2a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor IC50 nan None None
Homo sapiens Alpha-2a adrenergic receptor Ki nan None None
Homo sapiens Alpha-2b adrenergic receptor IC50 nan None None
Homo sapiens Alpha-2b adrenergic receptor Ki nan None None
Homo sapiens Alpha-2c adrenergic receptor IC50 nan None None
Homo sapiens Alpha-2c adrenergic receptor Ki nan None None
Homo sapiens Amyloid-beta A4 protein IC50 50000.0 nM 10.1016/j.bmcl.2015.11.022
Homo sapiens Amyloid-beta A4 protein IC50 nan None 10.1016/j.bmcl.2015.11.022
Homo sapiens Amyloid-beta A4 protein Inhibition 17.2 % 10.1016/j.bmcl.2015.11.022
Homo sapiens Amyloid-beta A4 protein Inhibition 20.1 % 10.1016/j.bmcl.2017.01.050
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 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 Beta-glucocerebrosidase Potency 31622.8 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 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 AC50 12505.8 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 AC50 12589.25 nM None
Homo sapiens Cytochrome P450 1A2 IC50 nan None None
Homo sapiens Cytochrome P450 1A2 Ki nan None None
Homo sapiens Cytochrome P450 2A6 IC50 nan None None
Homo sapiens Cytochrome P450 2A6 Ki nan None None
Homo sapiens Cytochrome P450 2C19 AC50 nan None None
Homo sapiens Cytochrome P450 2C19 IC50 nan None None
Homo sapiens Cytochrome P450 2C19 Ki nan None None
Homo sapiens Cytochrome P450 2C9 AC50 nan None None
Homo sapiens Cytochrome P450 2C9 IC50 nan None None
Homo sapiens Cytochrome P450 2C9 Ki nan None None
Homo sapiens Cytochrome P450 2D6 AC50 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 AC50 19952.62 nM 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 19952.6 nM None
Homo sapiens Cytochrome P450 3A4 Potency 25118.9 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 3981.1 nM None
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 39810.7 nM None
Homo sapiens DNA polymerase iota Potency 707.9 nM None
Homo sapiens Dopamine D1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor IC50 nan None None
Homo sapiens Dopamine D1 receptor Ki nan None None
Homo sapiens Dopamine D2 receptor IC50 nan None None
Homo sapiens Dopamine D2 receptor Ki nan None None
Homo sapiens Dopamine D3 receptor AC50 10890.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor IC50 nan None None
Homo sapiens Dopamine D3 receptor Ki nan None None
Homo sapiens Dopamine D4 receptor IC50 nan None None
Homo sapiens Dopamine D4 receptor Ki nan None None
Homo sapiens Dopamine transporter AC50 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 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 Flap endonuclease 1 Potency 8912.5 nM None
Homo sapiens Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Geminin Potency 2818.4 nM None
Homo sapiens Glucocorticoid receptor IC50 nan None None
Homo sapiens Glucocorticoid receptor Ki nan None None
Homo sapiens Glucocorticoid receptor Potency 0.7 nM None
Homo sapiens Glucocorticoid receptor Potency 25.1 nM None
Homo sapiens HCEC Activity nan None 10.1016/j.ejmech.2013.10.053
Homo sapiens HERG AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone deacetylase 6 Inhibition -9.97 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition -3.47 % 10.6019/CHEMBL4808148
Homo sapiens Histone-lysine N-methyltransferase MLL Potency 89125.1 nM None
Homo sapiens HMG-CoA reductase IC50 nan None None
Homo sapiens HMG-CoA reductase Ki nan None None
Homo sapiens Homo sapiens Cmax 6000.0 nM 10.1124/dmd.111.043356
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 32642.7 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 Liver microsome CL 0.0013 mL.min-1.g-1 10.1124/dmd.111.043356
Homo sapiens Liver microsome CL 0.0037 mL.min-1.g-1 10.1124/dmd.111.043356
Homo sapiens Liver microsome CL 0.0084 mL.min-1.g-1 10.1124/dmd.111.043356
Homo sapiens Liver microsome CL 0.0164 mL.min-1.g-1 10.1124/dmd.111.043356
Homo sapiens Liver microsome Drug metabolism nan None 10.1124/dmd.111.043356
Homo sapiens Liver microsome KmH 8.4 uM 10.1124/dmd.111.043356
Homo sapiens Liver microsome KmH 36.7 uM 10.1124/dmd.111.043356
Homo sapiens Liver microsome KmL 1348.0 uM 10.1124/dmd.111.043356
Homo sapiens Liver microsome KmL 5876.0 uM 10.1124/dmd.111.043356
Homo sapiens Liver microsome VmaxH 137.9 pmol/min/g 10.1124/dmd.111.043356
Homo sapiens Liver microsome VmaxH 309.4 pmol/min/g 10.1124/dmd.111.043356
Homo sapiens Liver microsome VmaxL 4904.0 pmol/min/g 10.1124/dmd.111.043356
Homo sapiens Liver microsome VmaxL 7429.0 pmol/min/g 10.1124/dmd.111.043356
Homo sapiens Lymphoblastoid cell Potency 2511.9 nM None
Homo sapiens Lysine-specific demethylase 4D-like Potency 1122.0 nM None
Homo sapiens Lysine-specific demethylase 4D-like Potency 3548.1 nM None
Homo sapiens Lysosomal alpha-glucosidase Potency 39506.8 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 35481.3 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 39810.7 nM None
Homo sapiens Microtubule-associated protein tau Potency 2818.4 nM None
Homo sapiens Microtubule-associated protein tau Potency 4466.8 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 Inhibition 5.0 % 10.1016/j.bmcl.2017.01.050
Homo sapiens Monoamine oxidase A Ki nan None None
Homo sapiens Monoamine oxidase B Inhibition 7.29 % 10.1016/j.bmcl.2017.01.050
Homo sapiens Mu opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor IC50 nan None None
Homo sapiens Mu opioid receptor Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 21599.8 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 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M1 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 26530.2 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M2 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M3 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 NCI-H157 Activity 40.0 % 10.1016/j.ejmech.2013.10.053
Homo sapiens NCI-H157 Activity 70.0 % 10.1016/j.ejmech.2013.10.053
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 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 Nuclear factor erythroid 2-related factor 2 Potency 74978.0 nM None
Homo sapiens Peroxisome proliferator-activated receptor gamma Potency 39810.7 nM None
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 Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Protein kinase C alpha IC50 nan None None
Homo sapiens Protein kinase C alpha Ki nan None None
Homo sapiens Receptor protein-tyrosine kinase erbB-2 IC50 nan None None
Homo sapiens Receptor protein-tyrosine kinase erbB-2 Ki nan None None
Homo sapiens Retinoid X receptor alpha Potency 15848.9 nM None
Homo sapiens Retinoid X receptor alpha Potency 44668.4 nM None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 3548.1 nM None
Homo sapiens Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform IC50 nan None None
Homo sapiens Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform Ki nan None None
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor IC50 nan None None
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki nan None 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 IC50 nan None None
Homo sapiens Serotonin 2b (5-HT2b) receptor Ki nan None None
Homo sapiens Serotonin 2c (5-HT2c) receptor IC50 nan None None
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki nan None None
Homo sapiens Serotonin 6 (5-HT6) receptor IC50 nan None None
Homo sapiens Serotonin 6 (5-HT6) receptor Ki nan None None
Homo sapiens Serotonin transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter IC50 nan None None
Homo sapiens Serotonin transporter Ki nan None None
Homo sapiens Serum Stability nan % 10.1016/j.bmc.2011.11.065
Homo sapiens SH-SY5Y Activity 81.2 % 10.1021/acs.jmedchem.0c02129
Homo sapiens SH-SY5Y Activity nan None 10.1021/acs.jmedchem.0c02129
Homo sapiens SH-SY5Y EC50 3750.0 nM 10.1016/j.ejmech.2019.111695
Homo sapiens Sigma opioid receptor IC50 nan None None
Homo sapiens Sigma opioid receptor Ki nan None None
Homo sapiens Survival motor neuron protein Potency 707.9 nM None
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 Thyroid stimulating hormone receptor Potency 39810.7 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 0.8 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 70794.6 nM None
Homo sapiens UDP-glucuronosyltransferase 1-1 CL 0.0002 mL.min-1.g-1 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 1-1 Drug metabolism nan None 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 1-1 KmH 284.8 uM 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 1-1 VmaxH 45.2 pmol/min/g 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 1-10 Drug metabolism nan None 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 1-3 Drug metabolism nan None 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 1-6 CL 0.0016 mL.min-1.g-1 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 1-6 Drug metabolism nan None 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 1-6 Km 777700.0 nM 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 1-6 Vmax 1244.0 pmol/min/g 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 1-7 CL 0.0017 mL.min-1.g-1 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 1-7 Drug metabolism nan None 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 1-7 Km 432300.0 nM 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 1-7 Vmax 740.2 pmol/min/g 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 1-8 Drug metabolism nan None 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 1-9 CL 0.0008 mL.min-1.g-1 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 1-9 CL 0.0424 mL.min-1.g-1 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 1-9 Drug metabolism nan None 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 1-9 KmH 6.0 uM 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 1-9 KmL 419.4 uM 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 1-9 VmaxH 254.5 pmol/min/g 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 1-9 VmaxL 340.4 pmol/min/g 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 1A4 Drug metabolism nan None 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 2B15 Drug metabolism nan None 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 2B17 CL 0.0033 mL.min-1.g-1 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 2B17 Drug metabolism nan None 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 2B17 Km 128600.0 nM 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 2B17 Vmax 428.7 pmol/min/g 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 2B4 Drug metabolism nan None 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 2B7 CL 0.0007 mL.min-1.g-1 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 2B7 Drug metabolism nan None 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 2B7 Km 2384000.0 nM 10.1124/dmd.111.043356
Homo sapiens UDP-glucuronosyltransferase 2B7 Vmax 1769.0 pmol/min/g 10.1124/dmd.111.043356
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 IC50 nan None None
Homo sapiens Vasopressin V1a receptor Ki nan None None
Homo sapiens Vitamin D receptor Potency 3981.1 nM None
Mus musculus Arachidonate 15-lipoxygenase IC50 34000.0 nM 10.1016/j.bmcl.2016.10.033
Mus musculus Arachidonate 15-lipoxygenase Inhibition nan % 10.1016/j.bmcl.2016.10.033
Mus musculus BV-2 Activity 69.7 % 10.1016/j.ejmech.2022.114597
Mus musculus BV-2 Activity 76.85 % 10.1016/j.ejmech.2022.114597
Mus musculus BV-2 Activity 83.03 % 10.1016/j.ejmech.2022.114597
Mus musculus HT-22 MTC 200.0 uM 10.1016/s0960-894x(00)00122-0
Mus musculus HT-22 PC50 70.4 uM 10.1016/s0960-894x(00)00122-0
Mus musculus HT-22 Ratio 2.8 None 10.1016/s0960-894x(00)00122-0
Mus musculus HT-22 TC50 200.0 uM 10.1016/s0960-894x(00)00122-0
Mus musculus Mus musculus Activity 1.6 None 10.1021/acs.jmedchem.0c02129
Mus musculus Mus musculus Activity 39.0 % 10.1021/acs.jmedchem.0c02129
Mus musculus Mus musculus Activity 43.9 % 10.1021/acs.jmedchem.0c02129
Mus musculus Mus musculus Activity 46.2 % 10.1021/acs.jmedchem.0c02129
Mus musculus Mus musculus Activity nan None 10.1021/acs.jmedchem.0c02129
Mus musculus Mus musculus Survival 80.0 % 10.1016/s0960-894x(00)00122-0
Mus musculus Mus musculus Temperature -2.4 degrees C 10.1016/s0960-894x(00)00122-0
Mus musculus N2a Activity 90.0 % 10.1021/acs.jnatprod.9b00322
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 12589.3 nM None
Mus musculus Nuclear receptor ROR-gamma Potency 17782.8 nM None
Mus musculus Nuclear receptor ROR-gamma Potency 35481.3 nM None
Mus musculus ScN2a IC50 1000.0 nM 10.1021/jm070688r
Mycobacterium tuberculosis Protein RecA EC50 2950.0 nM None
Mycobacterium tuberculosis Replicative DNA helicase AC50 2753.0 nM None
Mycobacterium tuberculosis Replicative DNA helicase AC50 3243.0 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
Oryctolagus cuniculus Plasma Activity nan None 10.1021/jm300681r
Plasmodium falciparum Plasmodium falciparum Potency 3013.1 nM None
Rattus norvegicus 5'-nucleotidase Inhibition 29.0 % 10.1016/j.ejmech.2013.10.053
Rattus norvegicus Aldose reductase IC50 nan None None
Rattus norvegicus Aldose reductase Ki nan None None
Rattus norvegicus Alpha-1a adrenergic receptor IC50 nan None None
Rattus norvegicus Alpha-1a adrenergic receptor Ki nan None None
Rattus norvegicus Alpha-1b adrenergic receptor IC50 nan None None
Rattus norvegicus Alpha-1b adrenergic receptor Ki nan None None
Rattus norvegicus Androgen Receptor IC50 nan None None
Rattus norvegicus Androgen Receptor Ki nan None None
Rattus norvegicus Aorta EC50 nan None 10.1016/j.bmcl.2009.04.120
Rattus norvegicus Aorta EC50 nan None 10.1021/jm8007008
Rattus norvegicus Aorta Emax nan None 10.1016/j.bmcl.2009.04.120
Rattus norvegicus Cortical neurone Activity 85.2 % 10.1016/j.ejmech.2017.11.084
Rattus norvegicus Cortical neurone Activity 86.7 % 10.1016/j.ejmech.2017.11.084
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 H9c2 Inhibition nan % 10.1039/C1MD00041A
Rattus norvegicus Insulin receptor IC50 nan None None
Rattus norvegicus Insulin receptor Ki nan None None
Rattus norvegicus Liver t1/2 nan None 10.1016/j.bmc.2011.11.065
Rattus norvegicus Liver microsomes IC50 17000.0 nM 10.1021/jm8007008
Rattus norvegicus Nitric-oxide synthase, brain IC50 nan None None
Rattus norvegicus Nitric-oxide synthase, brain Ki nan None None
Rattus norvegicus PC-12 Activity 1.17 % 10.1016/j.bmcl.2017.02.006
Rattus norvegicus PC-12 Activity 1.85 % 10.1016/j.bmcl.2017.02.006
Rattus norvegicus PC-12 Activity 1.92 % 10.1016/j.bmcl.2017.02.006
Rattus norvegicus PC-12 Activity 25.28 U/ml 10.1016/j.bmcl.2015.06.090
Rattus norvegicus PC-12 Activity 25.6 % 10.1021/np0603931
Rattus norvegicus PC-12 Activity 36.83 U/ml 10.1016/j.bmcl.2015.06.090
Rattus norvegicus PC-12 Activity 47.8 % 10.1021/np0603931
Rattus norvegicus PC-12 Activity 53.1 % 10.1021/np0603931
Rattus norvegicus PC-12 Activity 55.5 % 10.1021/np0603931
Rattus norvegicus PC-12 Activity 58.41 % 10.1016/j.ejmech.2022.114315
Rattus norvegicus PC-12 Activity 70.3 % 10.1016/j.ejmech.2022.114315
Rattus norvegicus PC-12 Activity 74.3 % 10.1021/np100008r
Rattus norvegicus PC-12 Activity 78.05 % 10.1021/jm300681r
Rattus norvegicus PC-12 Activity 80.25 % 10.1016/j.ejmech.2022.114315
Rattus norvegicus PC-12 Activity 83.3 % 10.1021/jm300681r
Rattus norvegicus PC-12 Activity 86.9 % 10.1021/np100008r
Rattus norvegicus PC-12 Activity 93.2 % 10.1016/j.bmcl.2009.04.120
Rattus norvegicus PC-12 Activity 95.1 % 10.1016/j.bmcl.2017.02.006
Rattus norvegicus PC-12 Activity 97.69 U/L 10.1016/j.bmcl.2015.06.090
Rattus norvegicus PC-12 Activity 140.79 U/L 10.1016/j.bmcl.2015.06.090
Rattus norvegicus PC-12 Activity nan None 10.1016/j.ejmech.2015.03.038
Rattus norvegicus PC-12 Activity nan None 10.1016/j.ejmech.2017.11.040
Rattus norvegicus PC-12 EC50 9200.0 nM 10.1021/acs.jnatprod.6b00954
Rattus norvegicus Plasma Cmax 20000.0 nM 10.1039/C1MD00041A
Rattus norvegicus Rattus norvegicus Activity 12.77 % 10.1016/j.ejmech.2022.114315
Rattus norvegicus Rattus norvegicus Activity 28.52 % 10.1021/jm300681r
Rattus norvegicus Rattus norvegicus Activity 30.08 % 10.1021/jm300681r
Rattus norvegicus Rattus norvegicus Activity 34.2 % 10.1021/jm300681r
Rattus norvegicus Rattus norvegicus Activity 34.46 % 10.1021/jm300681r
Rattus norvegicus Rattus norvegicus Activity 36.14 % 10.1021/jm300681r
Rattus norvegicus Rattus norvegicus Activity 37.31 % 10.1021/jm300681r
Rattus norvegicus Rattus norvegicus Activity 52.5 % 10.1016/j.bmc.2008.08.075
Rattus norvegicus Rattus norvegicus Activity 58.33 % 10.1021/jm300681r
Rattus norvegicus Rattus norvegicus Activity nan None 10.1016/j.ejmech.2013.04.015
Rattus norvegicus Rattus norvegicus Activity nan None 10.1016/j.ejmech.2015.08.057
Rattus norvegicus Rattus norvegicus Activity nan None 10.1016/j.ejmech.2017.09.028
Rattus norvegicus Rattus norvegicus Activity nan None 10.1021/jm300681r
Rattus norvegicus Rattus norvegicus ED 3.0 mg kg-1 10.1039/C1MD00041A
Rattus norvegicus Rattus norvegicus IC50 32000.0 nM 10.1016/j.bmcl.2003.09.077
Rattus norvegicus Serotonin 1a (5-HT1a) receptor IC50 nan None None
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Ki nan None None
Rattus norvegicus Serotonin 1b (5-HT1b) receptor IC50 nan None None
Rattus norvegicus Serotonin 1b (5-HT1b) receptor Ki nan None None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 79432.8 nM None
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 10.6 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 15.64 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.13 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.16 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.12 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 4.46 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index 0.4195 None 10.1101/2020.04.03.023846
None ADMET Activity nan None 10.1016/j.bmcl.2014.05.050
None ADMET CL 0.0018 mL.min-1.g-1 10.1124/dmd.111.043356
None ADMET CL 0.0036 mL.min-1.g-1 10.1124/dmd.111.043356
None ADMET CL 0.0453 mL.min-1.g-1 10.1124/dmd.111.043356
None ADMET CL 0.0785 mL.min-1.g-1 10.1124/dmd.111.043356
None ADMET Cp 5.0 uM 10.1016/j.bmcl.2016.10.033
None ADMET Drug metabolism nan None 10.1124/dmd.111.043356
None ADMET ED50 nan mg.kg-1 10.1016/j.bmcl.2003.09.077
None ADMET Inhibition 2.4 % 10.1016/j.bmcl.2016.03.024
None ADMET KmH 7.4 uM 10.1124/dmd.111.043356
None ADMET KmH 8.7 uM 10.1124/dmd.111.043356
None ADMET KmL 1363.0 uM 10.1124/dmd.111.043356
None ADMET KmL 1466.0 uM 10.1124/dmd.111.043356
None ADMET log Pe -3.52 None 10.1016/j.bmc.2011.11.065
None ADMET permeability 0.12 mole fraction 10.1016/j.bmc.2011.11.065
None ADMET TIME 0.05 hr 10.1021/jm8007008
None ADMET VmaxH 336.5 pmol/min/g 10.1124/dmd.111.043356
None ADMET VmaxH 696.0 pmol/min/g 10.1124/dmd.111.043356
None ADMET VmaxL 2396.0 pmol/min/g 10.1124/dmd.111.043356
None ADMET VmaxL 5265.0 pmol/min/g 10.1124/dmd.111.043356
None Molecular identity unknown Activity 82.0 % 10.1016/j.bmc.2008.08.075
None Molecular identity unknown Activity nan None 10.1016/j.bmc.2008.08.075
None Molecular identity unknown Potency 44668.4 nM None
None Molecular identity unknown Potency 70794.6 nM None
None NON-PROTEIN TARGET Activity 33.04 % 10.1016/j.bmcl.2016.03.094
None NON-PROTEIN TARGET Activity 72.3 % 10.1016/j.ejmech.2015.08.057
None NON-PROTEIN TARGET Activity 76.6 % 10.1016/j.bmcl.2015.06.090
None NON-PROTEIN TARGET Activity 76.89 % 10.1016/j.bmcl.2015.06.090
None NON-PROTEIN TARGET Activity 77.7 % 10.1016/j.ejmech.2015.08.057
None NON-PROTEIN TARGET Activity 85.8 % 10.1016/j.ejmech.2015.08.057
None NON-PROTEIN TARGET Activity 86.7 % 10.1016/j.ejmech.2015.08.057
None NON-PROTEIN TARGET Activity nan None 10.1021/jm070688r
None NON-PROTEIN TARGET Inhibition 1.43 % 10.1016/j.bmcl.2016.03.024
None NON-PROTEIN TARGET Inhibition 24.77 % 10.1016/j.bmcl.2015.06.090
None NON-PROTEIN TARGET Inhibition 25.47 % 10.1016/j.bmcl.2015.06.090
None NON-PROTEIN TARGET Inhibition 28.06 % 10.1016/j.bmcl.2015.06.090
None NON-PROTEIN TARGET Inhibition 37.9 % 10.1016/j.bmc.2008.08.075
None NON-PROTEIN TARGET Inhibition 42.45 % 10.1016/j.bmcl.2015.06.090
None NON-PROTEIN TARGET Inhibition 43.7 % 10.1016/j.bmc.2008.08.075
None NON-PROTEIN TARGET Inhibition nan % 10.1016/j.bmcl.2016.10.033
None NON-PROTEIN TARGET K 1.4 10'10/M/s 10.1016/j.bmcl.2014.01.045
None NON-PROTEIN TARGET K 2.93 10'3/M/s 10.1016/j.bmcl.2014.01.045
None NON-PROTEIN TARGET K 3.0 10'10/M/s 10.1016/j.bmcl.2014.01.045
None NON-PROTEIN TARGET K 27.5 10'6/M/s 10.1016/j.bmcl.2014.01.045
None NON-PROTEIN TARGET K 30.0 10'6/M/s 10.1016/j.bmcl.2014.01.045
None NON-PROTEIN TARGET K 298.0 10'9/M/s 10.1016/j.bmcl.2014.01.045
None NON-PROTEIN TARGET K nan None 10.1016/j.bmcl.2014.01.045
None NON-PROTEIN TARGET Potency 2.7 nM None
None NON-PROTEIN TARGET Potency 26.6 nM None
None NON-PROTEIN TARGET Potency 3346.9 nM None
None NON-PROTEIN TARGET Ratio 2.14 None 10.1016/j.bmcl.2014.01.045
None NON-PROTEIN TARGET Ratio 28.7 None 10.1016/j.bmcl.2014.01.045
None NON-PROTEIN TARGET Ratio 39.0 None 10.1016/j.bmcl.2014.01.045
None NON-PROTEIN TARGET Ratio 61.1 None 10.1016/j.bmcl.2014.01.045
None NON-PROTEIN TARGET Ratio 306.0 None 10.1016/j.bmcl.2014.01.045
None No relevant target Activity 0.72 uMequiv/uM 10.1016/j.bmcl.2017.01.050
None No relevant target Activity 3096.0 umol/L 10.1016/j.bmcl.2014.05.050
None No relevant target Activity nan None 10.1016/j.ejmech.2017.11.084
None No relevant target IC50 54.4 ug.mL-1 10.1016/j.bmcl.2016.03.024
None No relevant target IC50 4500.0 nM 10.1016/j.bmc.2020.115463
None No relevant target IC50 9000.0 nM 10.1016/j.bmc.2020.115463
None No relevant target IC50 19700.0 nM 10.1016/j.bmcl.2014.05.050
None No relevant target IC50 213700.0 nM 10.1016/j.bmcl.2014.05.050
None No relevant target IC50 3570000.0 nM 10.1021/acs.jmedchem.0c00887
None No relevant target Inhibition 50.0 % 10.1016/j.ejmech.2017.07.026
None No relevant target Inhibition 71.0 % 10.1016/j.ejmech.2017.07.026
None No relevant target Inhibition nan % 10.1016/j.bmcl.2016.10.033
None No relevant target K 3.16 10'6/M/s 10.1016/j.bmcl.2014.01.045
None No relevant target LogD 0.78 None 10.1021/jm8007008
None No relevant target LogP 0.86 None 10.1016/j.bmcl.2016.10.033
None No relevant target LogP 1.28 None 10.1021/jm8007008
None No relevant target LogP 1.44 None 10.1016/j.bmc.2011.11.065
None No relevant target logPi nan None 10.1021/jm8007008
None No relevant target pKa 6.9 None 10.1021/jm8007008
None No relevant target Ratio 139.0 None 10.1016/j.bmcl.2014.01.045
None No relevant target Stability nan % 10.1016/j.bmc.2011.11.065
None Platelet IC50 250000.0 nM 10.1021/jm300681r
None Platelet IC50 850000.0 nM 10.1021/jm300681r
None Platelet Inhibition 11.5 % 10.1021/jm300681r
None Platelet Inhibition 32.4 % 10.1016/j.bmc.2008.08.075
None Platelet Inhibition 36.12 % 10.1021/jm300681r
None Radical scavenging activity Activity 72.0 10'3/M/s 10.1039/C2MD20287E
None Radical scavenging activity IC50 27000.0 nM 10.1021/np0603931
None Unchecked Ac50 39.81 uM None
None Unchecked AC50 39810.7 nM None
None Unchecked Activity 0.6 % 10.1021/jm070688r
None Unchecked Activity 5.7 % 10.1021/jm070688r
None Unchecked EC50 4610.0 nM 10.1016/j.ejmech.2019.111695
None Unchecked ED50 nan mg.kg-1 10.1016/j.bmcl.2003.09.077
None Unchecked IC50 250.0 nM 10.1021/jm070688r
None Unchecked IC50 18700.0 nM 10.1016/j.bmc.2020.115866
None Unchecked IC50 29300.0 nM 10.1016/j.bmc.2020.115866
None Unchecked IC50 29300.0 nM 10.1016/j.bmcl.2003.07.016
None Unchecked IC50 250000.0 nM 10.1016/j.bmcl.2006.09.005
None Unchecked IC50 nan None None
None Unchecked Ki nan None None
None Unchecked Potency 1000.0 nM None
None Unchecked Potency 28183.8 nM None
None Unchecked Potency 89125.1 nM None
None Unchecked Potency 100000.0 nM None
None Unchecked Ratio IC50 nan None 10.1016/j.bmcl.2017.01.050
None Unchecked V0 nan None 10.1016/j.bmc.2020.115866

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT014865 Cc1cc(=O)n(-c2ccccc2)n1C>>CC1=NN(c2ccccc2)C(=O)C1 MNXR102273