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name Structure Reference Source Properties Activities Metabolism

Cladribine

AlkaPlorer ID: AK007177

Synonym: "2-Chloro-2'-deoxyadenosine", 'SMR000857123', 'Cladribine', 'MLS001332518', 'MLS001332517'

IUPAC Name: (2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

Structure

SMILES: NC1=NC(Cl)=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](CO)O1

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InChI: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1

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InChIKey: PTOAARAWEBMLNO-KVQBGUIXSA-N

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Reference

PubChem CID: 20279

CAS: 24757-90-2

LOTUS: LTS0104847

Source

Species Genus Family Order Class Phylum Kingdom Domain
None None Streptomycetaceae Kitasatosporales Actinomycetes Actinomycetota None Bacteria

Properties Information

Molecule Weight: 285.69100000000003

TPSA？: 119.31000000000002

MolLogP？: -0.2974000000000004

Number of H-Donors: 3

Number of H-Acceptors: 8

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii Acinetobacter baumannii Inhibition 27.7 % 10.6019/CHEMBL4513141
Bos taurus Progesterone receptor IC50 nan None None
Bos taurus Progesterone receptor Ki nan None None
Candida albicans Candida albicans Inhibition 1.93 % 10.6019/CHEMBL4513141
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
Cryptococcus neoformans Cryptococcus neoformans Inhibition -8.92 % 10.6019/CHEMBL4513141
Escherichia coli Escherichia coli Inhibition 14.09 % 10.6019/CHEMBL4513141
Escherichia coli Escherichia coli MIC 100000.0 nM 10.1128/aac.00081-07
Giardia Giardia Potency 163.2 nM None
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 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 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2b adrenergic receptor IC50 nan None None
Homo sapiens Alpha-2b adrenergic receptor Ki nan None None
Homo sapiens Alpha-2c adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2c adrenergic receptor IC50 nan None None
Homo sapiens Alpha-2c adrenergic receptor Ki nan None None
Homo sapiens Androgen Receptor Potency 28183.8 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 AC50 30000.0 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 IC50 nan None None
Homo sapiens Beta-3 adrenergic receptor Ki nan None None
Homo sapiens Bile salt export pump IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens BJ IC50 10000.0 nM 10.1021/jm2005173
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 BT-549 IC50 123.0 nM 10.1021/jm2005173
Homo sapiens BV-173 IC50 0.8 nM 10.1021/jm2005173
Homo sapiens Calcitonin receptor IC50 nan None None
Homo sapiens Calcitonin receptor Ki nan None None
Homo sapiens Canalicular multispecific organic anion transporter 1 IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Canalicular multispecific organic anion transporter 2 IC50 133000.0 nM 10.1093/toxsci/kft176
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 CCRF-CEM Activity 0.44 % 10.1021/jm901428k
Homo sapiens CCRF-CEM Activity 0.85 % 10.1021/jm901428k
Homo sapiens CCRF-CEM Activity 1.9 % 10.1021/jm901428k
Homo sapiens CCRF-CEM Activity 7.6 % 10.1021/jm901428k
Homo sapiens CCRF-CEM Activity 13.0 % 10.1021/jm901428k
Homo sapiens CCRF-CEM Activity 24.9 % 10.1021/jm901428k
Homo sapiens CCRF-CEM Activity 30.8 % 10.1021/jm901428k
Homo sapiens CCRF-CEM Activity 32.1 % 10.1021/jm901428k
Homo sapiens CCRF-CEM Activity 41.3 % 10.1021/jm901428k
Homo sapiens CCRF-CEM Activity 46.2 % 10.1021/jm901428k
Homo sapiens CCRF-CEM Activity 48.0 % 10.1021/jm901428k
Homo sapiens CCRF-CEM Activity 61.5 % 10.1021/jm901428k
Homo sapiens CCRF-CEM Activity 61.6 % 10.1021/jm901428k
Homo sapiens CCRF-CEM Activity 73.2 % 10.1021/jm901428k
Homo sapiens CCRF-CEM IC50 0.5 nM 10.1016/j.bmc.2011.07.022
Homo sapiens CCRF-CEM IC50 3.0 nM 10.1021/acs.jmedchem.1c00790
Homo sapiens CCRF-CEM IC50 3.0 nM 10.1021/jm00080a029
Homo sapiens CCRF-CEM Inhibition 9.54 % 10.1021/jm901428k
Homo sapiens CCRF-CEM Inhibition 44.77 % 10.1021/jm901428k
Homo sapiens Cellular tumor antigen p53 Potency 501.2 nM None
Homo sapiens Cellular tumor antigen p53 Potency 12589.3 nM None
Homo sapiens Cellular tumor antigen p53 Potency 25118.9 nM 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 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 IC50 nan None None
Homo sapiens Cytochrome P450 3A4 Ki nan None None
Homo sapiens Delta opioid receptor AC50 30000.0 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 Deoxycytidine kinase Kcat 0.37 /s 10.1021/jm800134t
Homo sapiens Deoxycytidine kinase Kcat 0.6 /s 10.1021/jm800134t
Homo sapiens Deoxycytidine kinase Km 5100.0 nM 10.1021/jm800134t
Homo sapiens Deoxycytidine kinase Km 78000.0 nM 10.1021/jm800134t
Homo sapiens Deoxycytidine kinase Ratio 0.0077 /s/microM 10.1021/jm800134t
Homo sapiens Deoxycytidine kinase Ratio 0.0726 /s/microM 10.1021/jm800134t
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 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D2 receptor IC50 nan None None
Homo sapiens Dopamine D2 receptor Ki nan None None
Homo sapiens Dopamine D3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor IC50 nan None None
Homo sapiens Dopamine D3 receptor Ki nan None None
Homo sapiens Dopamine D4 receptor 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 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 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 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 Geminin Potency 651.3 nM None
Homo sapiens Geminin Potency 1158.2 nM None
Homo sapiens Ghrelin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucagon-like peptide 1 receptor Potency 12589.3 nM None
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 HCT-116 IC50 100.0 nM 10.1016/j.bmcl.2017.12.070
Homo sapiens HCT-116 IC50 300.0 nM 10.1016/j.ejmech.2017.02.002
Homo sapiens HCT-116 IC50 9430.0 nM 10.1021/jm2005173
Homo sapiens HeLa IC50 10000.0 nM 10.1021/jm2005173
Homo sapiens HEp-2 IC50 30.0 nM 10.1021/acs.jmedchem.1c00790
Homo sapiens HEp-2 IC50 30.0 nM 10.1021/jm00080a029
Homo sapiens HepG2 IC50 40.0 nM 10.1016/j.bmcl.2017.12.070
Homo sapiens HepG2 Potency 35481.3 nM None
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 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H1 receptor IC50 nan None None
Homo sapiens Histamine H1 receptor Ki nan None None
Homo sapiens Histamine H2 receptor AC50 30000.0 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 HMG-CoA reductase IC50 nan None None
Homo sapiens HMG-CoA reductase Ki nan None None
Homo sapiens Homo sapiens CL 14.0 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL_renal 3.92 mL.min-1.kg-1 10.1021/jm900403j
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 HPAC IC50 9320.0 nM 10.1021/jm2005173
Homo sapiens HT-29 IC50 9440.0 nM 10.1021/jm2005173
Homo sapiens Huh-7 IC50 400.0 nM 10.1016/j.bmcl.2017.12.070
Homo sapiens Huh-7 IC50 1800.0 nM 10.1016/j.ejmech.2017.02.002
Homo sapiens Huntingtin Potency 4466.8 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 366.3 nM None
Homo sapiens Jurkat IC50 660.0 nM None
Homo sapiens K562 IC50 170.0 nM 10.1021/jm2005173
Homo sapiens K562 IC50 7690.0 nM 10.1021/jm2005173
Homo sapiens K562 IC50 10000.0 nM 10.1016/j.bmc.2015.04.059
Homo sapiens Kappa opioid receptor AC50 30000.0 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 LNCaP IC50 10000.0 nM 10.1021/jm2005173
Homo sapiens Mahlavu IC50 100.0 nM 10.1016/j.bmcl.2017.12.070
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 MCF7 IC50 2000.0 nM 10.1016/j.bmcl.2017.12.070
Homo sapiens MCF7 IC50 2000.0 nM 10.1016/j.ejmech.2017.02.002
Homo sapiens MCF7 IC50 2350.0 nM 10.1021/jm2005173
Homo sapiens MCF7 IC50 45000.0 nM 10.1016/j.bmc.2015.04.059
Homo sapiens MDA-MB-231 IC50 10000.0 nM 10.1021/jm2005173
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 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 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 Motilin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Multidrug resistance-associated protein 4 IC50 133000.0 nM 10.1093/toxsci/kft176
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 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 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M2 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M3 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M3 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M4 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M4 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M5 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M5 Ki nan None None
Homo sapiens Muscleblind-like protein 1 Potency 125.9 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 Neuronal acetylcholine receptor protein alpha-4 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 1 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 1 Ki nan None None
Homo sapiens Neuropeptide Y receptor type 2 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 13.0 nM None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 21.7 nM None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 5804.8 nM None
Homo sapiens PC-3 IC50 8280.0 nM 10.1021/jm2005173
Homo sapiens Peroxisome proliferator-activated receptor delta Potency 31622.8 nM None
Homo sapiens Peroxisome proliferator-activated receptor gamma AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 2A IC50 10000.0 nM 10.1016/j.bmc.2017.11.022
Homo sapiens Phosphodiesterase 2A Inhibition 7.91 % 10.1016/j.bmc.2017.11.022
Homo sapiens Phosphodiesterase 3A AC50 28000.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4D AC50 970.0 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 Pregnane X receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Prelamin-A/C Potency 50.1 nM None
Homo sapiens Prelamin-A/C Potency 707.9 nM None
Homo sapiens Prelamin-A/C Potency 794.3 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 Raji IC50 9.0 nM 10.1016/j.bmc.2011.07.022
Homo sapiens Rap guanine nucleotide exchange factor 4 Potency 39810.7 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 Relaxin receptor 1 Potency 15848.9 nM None
Homo sapiens Relaxin receptor 1 Potency 22387.2 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 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 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2c (5-HT2c) receptor IC50 nan None None
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki nan None None
Homo sapiens Serotonin 3a (5-HT3a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 6 (5-HT6) receptor IC50 nan None None
Homo sapiens Serotonin 6 (5-HT6) receptor Ki nan None None
Homo sapiens Serotonin transporter AC50 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 Sigma opioid receptor IC50 nan None None
Homo sapiens Sigma opioid receptor Ki nan None None
Homo sapiens SK-MEL-2 IC50 10000.0 nM 10.1021/jm2005173
Homo sapiens SK-N-AS IC50 10000.0 nM 10.1021/jm2005173
Homo sapiens SK-OV-3 IC50 10000.0 nM 10.1021/jm2005173
Homo sapiens Solute carrier organic anion transporter family member 1B1 Activity 15.9 % 10.1016/j.ejmech.2015.01.011
Homo sapiens Solute carrier organic anion transporter family member 1B3 Activity 10.0 % 10.1016/j.ejmech.2015.01.011
Homo sapiens Survival motor neuron protein Potency 6309.6 nM None
Homo sapiens Survival motor neuron protein Potency 8912.5 nM None
Homo sapiens T47D IC50 700.0 nM 10.1016/j.ejmech.2014.10.080
Homo sapiens THP-1 Ratio IC50 1.0 None None
Homo sapiens THP-1 Ratio IC50 2.0 None None
Homo sapiens Thromboxane-A synthase IC50 nan None None
Homo sapiens Thromboxane-A synthase Ki nan None 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 Tyrosine-protein kinase YES Potency 79258.6 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 7.5 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 8.2 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 9.2 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 9.4 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 183.6 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 206.0 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 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 30000.0 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 ZR-75-1 IC50 100000.0 nM 10.1016/j.bmc.2015.04.059
Human alphaherpesvirus 2 Human alphaherpesvirus 2 ED50 5e-06 M 10.1021/jm00148a015
Human respirovirus 3 Human respirovirus 3 ED50 0.0005 M 10.1021/jm00148a015
Klebsiella pneumoniae Klebsiella pneumoniae Inhibition 16.3 % 10.6019/CHEMBL4513141
Measles morbillivirus Measles morbillivirus ED50 0.0005 M 10.1021/jm00148a015
Mus musculus CT26 IC50 131.0 nM 10.1021/jm2005173
Mus musculus EL4 IC50 848.0 nM 10.1021/jm2005173
Mus musculus L1210 IC50 70.0 nM 10.1021/acs.jmedchem.1c00790
Mus musculus L1210 IC50 70.0 nM 10.1021/jm00080a029
Mus musculus L1210 IC50 393.0 nM 10.1021/jm2005173
Mus musculus L1210 ID50 2.6e-08 M 10.1021/jm00148a015
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 19952.6 nM None
Mus musculus P388 ID50 3.2e-08 M 10.1021/jm00148a015
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
Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition 16.28 % 10.6019/CHEMBL4513141
Rattus norvegicus Adenosine A1 receptor Ki 7320.0 nM 10.1021/jm00007a014
Rattus norvegicus Adenosine A2a receptor Ki 20400.0 nM 10.1021/jm00007a014
Rattus norvegicus Adenosine A3 receptor Ki 207000.0 nM 10.1021/jm00007a014
Rattus norvegicus Aldose reductase IC50 nan None None
Rattus norvegicus Aldose reductase Ki nan None None
Rattus norvegicus Alpha-1a adrenergic receptor IC50 nan None None
Rattus norvegicus Alpha-1a adrenergic receptor Ki nan None None
Rattus norvegicus Alpha-1b adrenergic receptor IC50 nan None None
Rattus norvegicus Alpha-1b adrenergic receptor Ki nan None None
Rattus norvegicus Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Androgen Receptor IC50 nan None None
Rattus norvegicus Androgen Receptor Ki nan None None
Rattus norvegicus C6 IC50 9070.0 nM 10.1021/jm2005173
Rattus norvegicus Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus GABA receptor alpha-1 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 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 MAT-Ly-Lu IC50 nan None 10.1021/jm2005173
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 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 Solute carrier family 22 member 1 Activity nan None 10.1016/s0006-2952(00)00334-8
Rattus norvegicus Solute carrier family 22 member 2 Activity nan None 10.1016/s0006-2952(00)00334-8
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.07801 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index -0.2792 None 10.1101/2020.04.03.023846
Staphylococcus aureus Staphylococcus aureus Inhibition 6.87 % 10.6019/CHEMBL4513141
Staphylococcus aureus Staphylococcus aureus MIC 100000.0 nM 10.1128/aac.00081-07
Streptococcus pyogenes Streptococcus pyogenes MIC nan None 10.1128/aac.00081-07
Streptococcus sp. Streptococcus sp. MIC 100000.0 nM 10.1128/aac.00081-07
Vaccinia virus Vaccinia virus ED50 5e-06 M 10.1021/jm00148a015
None ADMET CL 14.0 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET F 40.0 % 10.1021/acs.jmedchem.1c00790
None ADMET MRT 9.2 hr 10.1124/dmd.108.020479
None ADMET No. of cells 91.0 % 10.1016/s0960-894x(98)00452-1
None ADMET No. of cells 91.2 % 10.1016/s0960-894x(98)00452-1
None ADMET No. of cells 93.8 % 10.1016/s0960-894x(98)00452-1
None ADMET No. of cells 94.7 % 10.1016/s0960-894x(98)00452-1
None ADMET T1/2 16.0 hr 10.1124/dmd.108.020479
None ADMET Toxic level 5e-06 M 10.1021/jm00148a015
None ADMET Vdss 7.7 L.kg-1 10.1124/dmd.108.020479
None Hepatotoxicity Alkaline Phosphatase Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity Alkaline Phosphatase Increase - Index Value 16.2 None 10.2174/1570163043334794
None Hepatotoxicity Alkaline Phosphatase Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Hepatotoxicity Composite Activity - Active 0.0 None 10.2174/1570163043334794
None Hepatotoxicity Composite Activity - Marginal 0.0 None 10.2174/1570163043334794
None Hepatotoxicity Composite Activity - Score nan None 10.2174/1570163043334794
None Hepatotoxicity DILI positive/negative 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity GGT Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity GGT Increase - Index Value 8.1 None 10.2174/1570163043334794
None Hepatotoxicity GGT Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx1000865
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx900326k
None Hepatotoxicity Hepatotoxicity nan None 10.1124/dmd.110.035113
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 Hepatotoxicity LDH Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity LDH Increase - Index Value 0.0 None 10.2174/1570163043334794
None Hepatotoxicity LDH Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Hepatotoxicity SGOT Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity SGOT Increase - Index Value 16.2 None 10.2174/1570163043334794
None Hepatotoxicity SGOT Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Hepatotoxicity SGPT Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity SGPT Increase - Index Value 16.2 None 10.2174/1570163043334794
None Hepatotoxicity SGPT Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Molecular identity unknown Potency 7079.5 nM None
None NON-PROTEIN TARGET AC50 9070.0 nM None
None NON-PROTEIN TARGET Fu 0.79 None 10.1124/dmd.108.020479
None NON-PROTEIN TARGET Hepatotoxicity (acute) 9.1 % 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) 4.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 13.0 % 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 IC50 165.0 nM 10.1021/jm2005173
None NON-PROTEIN TARGET IC50 200.0 nM 10.1016/j.bmc.2015.04.059
None NON-PROTEIN TARGET IC50 285.0 nM 10.1021/jm2005173
None NON-PROTEIN TARGET IC50 300.0 nM 10.1016/j.ejmech.2014.10.080
None NON-PROTEIN TARGET IC50 352.0 nM 10.1021/jm2005173
None NON-PROTEIN TARGET IC50 1000.0 nM 10.1016/j.bmc.2015.04.059
None NON-PROTEIN TARGET IC50 1800.0 nM 10.1016/j.ejmech.2014.10.080
None NON-PROTEIN TARGET IC50 2300.0 nM 10.1016/j.bmc.2015.04.059
None NON-PROTEIN TARGET IC50 4000.0 nM 10.1016/j.bmc.2015.04.059
None NON-PROTEIN TARGET IC50 6000.0 nM 10.1016/j.bmc.2015.04.059
None NON-PROTEIN TARGET IC50 10000.0 nM 10.1021/jm2005173
None NON-PROTEIN TARGET Potency 3434.7 nM None
None NON-PROTEIN TARGET Potency 4324.0 nM None
None NON-PROTEIN TARGET Potency 27041.2 nM None
None NON-PROTEIN TARGET Potency 30611.4 nM None
None No relevant target LogP -0.1 None 10.1016/j.ejmech.2009.12.043
None Unchecked Ac50 4.467 uM None
None Unchecked Ac50 14.13 uM None
None Unchecked Ac50 28.18 uM None
None Unchecked AC50 240.4 nM None
None Unchecked AC50 317.7 nM None
None Unchecked AC50 4466.8 nM None
None Unchecked AC50 14130.0 nM None
None Unchecked AC50 28183.8 nM None
None Unchecked AC50 50870.0 nM None
None Unchecked EC50 2958.0 nM None
None Unchecked EC50 4800.0 nM None
None Unchecked Hepatotoxicity (acute) 2.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (association with vascular disease) 1.0 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 400.0 nM 10.1016/j.bmcl.2017.12.070
None Unchecked IC50 3625.0 nM None
None Unchecked IC50 5060.0 nM None
None Unchecked IC50 18400.0 nM None
None Unchecked IC50 80000.0 nM None
None Unchecked IC50 nan None None
None Unchecked Inhibition 9.0 % 10.1021/jm9006356
None Unchecked Kcat 0.41 /s 10.1021/jm800134t
None Unchecked Kcat 0.96 /s 10.1021/jm800134t
None Unchecked Ki 100000.0 nM 10.1021/jm9006356
None Unchecked Ki nan None None
None Unchecked Km 10800.0 nM 10.1021/jm800134t
None Unchecked Km 54000.0 nM 10.1021/jm800134t
None Unchecked Potency 6.5 nM None
None Unchecked Potency 316.2 nM None
None Unchecked Potency 679.2 nM None
None Unchecked Potency 959.5 nM None
None Unchecked Potency 1076.5 nM None
None Unchecked Potency 1778.3 nM None
None Unchecked Potency 3548.1 nM None
None Unchecked Potency 4466.8 nM None
None Unchecked Potency 7621.3 nM None
None Unchecked Potency 8199.5 nM None
None Unchecked Potency 9594.6 nM None
None Unchecked Potency 10000.0 nM None
None Unchecked Potency 11220.2 nM None
None Unchecked Potency 14125.4 nM None
None Unchecked Potency 17782.8 nM None
None Unchecked Potency 20596.2 nM None
None Unchecked Potency 22387.2 nM None
None Unchecked Potency 48086.9 nM None
None Unchecked Ratio 0.0178 /s/microM 10.1021/jm800134t
None Unchecked Ratio 0.038 /s/microM 10.1021/jm800134t

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT021086 Nc1nc(Cl)nc2c1ncn2[C@H]1CC(OP(=O)(O)O)[C@@H](CO)O1>>Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 enzymemap_56664
AKRT021087 Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O None
AKRT021088 Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1>>Nc1nc(Cl)nc2c1ncn2[C@H]1CC(OP(=O)(O)O)[C@@H](CO)O1 enzymemap_43286
AKRT021089 Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1>>Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 enzymemap_43249
AKRT021090 Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1>>Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 enzymemap_56664