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Epirubicin

AlkaPlorer ID: AK001673

Synonym: None

IUPAC Name: (7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

Structure

SMILES: COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(O)=C1C2=O

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InChI: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1

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InChIKey: AOJJSUZBOXZQNB-VTZDEGQISA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 543.5250000000002

TPSA？: 206.07

MolLogP？: 0.0012999999999994

Number of H-Donors: 6

Number of H-Acceptors: 12

RingCount: 5

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 7935.0 nM None
Cavia porcellus Serotonin 4 (5-HT4) receptor Ki 1323.0 nM None
Hepatitis C virus NS3 IC50 750.0 nM 10.1021/jm0400101
Homo sapiens A549 Activity 0.61 % 10.1016/j.bmcl.2014.06.058
Homo sapiens A549 IC50 820.0 nM 10.1016/j.ejmech.2019.111851
Homo sapiens A549 IC50 1320.0 nM 10.1021/acs.jnatprod.1c00901
Homo sapiens A549 IC50 9600.0 nM 10.1016/j.ejmech.2012.11.044
Homo sapiens A549 IC50 880000.0 nM 10.1016/j.bmcl.2012.08.027
Homo sapiens Acetylcholinesterase AC50 16981.7 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 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 Alpha-1a adrenergic receptor AC50 1000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 8859.1 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 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 Bcap37 IC50 890000.0 nM 10.1016/j.bmcl.2012.08.027
Homo sapiens Bel-7402 IC50 1230000.0 nM 10.1016/j.bmcl.2012.08.027
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 Bradykinin B2 receptor IC50 nan None None
Homo sapiens Bradykinin B2 receptor Ki nan None None
Homo sapiens Caco-2 IC50 410000.0 nM 10.1016/j.bmcl.2012.08.027
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 2440.8 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 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 IC50 nan None None
Homo sapiens Delta opioid receptor Ki nan None None
Homo sapiens DNA Activity 18.0 % 10.1021/acs.jmedchem.5b01956
Homo sapiens DNA Activity 32.0 % 10.1021/acs.jmedchem.5b01956
Homo sapiens DNA Activity nan None 10.1021/acs.jmedchem.5b01956
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 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 DU-145 IC50 2010.0 nM 10.1016/j.ejmech.2019.111851
Homo sapiens DU-145 IC50 9900.0 nM 10.1016/j.ejmech.2012.11.044
Homo sapiens DU-145 IC50 4010000.0 nM 10.1016/j.bmcl.2012.08.027
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 Glucocorticoid receptor IC50 nan None None
Homo sapiens Glucocorticoid receptor Ki nan None None
Homo sapiens HCT-116 IC50 370.0 nM 10.1016/j.bmcl.2017.01.029
Homo sapiens HCT-116 IC50 370.0 nM 10.1021/acs.jnatprod.8b00918
Homo sapiens HCT-116 IC50 400.0 nM 10.1021/acs.jnatprod.8b00212
Homo sapiens HCT-116 IC50 820.0 nM 10.1021/np200766d
Homo sapiens HCT-116 IC50 570000.0 nM 10.1016/j.bmcl.2012.08.027
Homo sapiens HeLa Activity 24.3 % 10.1016/j.bmcl.2014.06.058
Homo sapiens HeLa IC50 0.51 ug.mL-1 10.1021/np200164k
Homo sapiens HepG2 IC50 0.56 ug.mL-1 10.1021/np200164k
Homo sapiens HepG2 IC50 100.0 nM 10.1021/acs.jnatprod.8b00212
Homo sapiens HepG2 IC50 320.0 nM 10.1016/j.bmcl.2017.01.029
Homo sapiens HepG2 IC50 960.0 nM 10.1021/acs.jmedchem.0c02026
Homo sapiens HepG2 IC50 1650.0 nM 10.1021/np200766d
Homo sapiens HepG2 IC50 4600.0 nM 10.1016/j.ejmech.2012.11.044
Homo sapiens HepG2 IC50 2230000.0 nM 10.1016/j.bmcl.2012.08.027
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 0.03 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 34.54 % 10.6019/CHEMBL4808148
Homo sapiens HMG-CoA reductase IC50 nan None None
Homo sapiens HMG-CoA reductase Ki nan None None
Homo sapiens Homo sapiens CL 20.0 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL_renal 2.44 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 HT-144 Activity 91.0 % 10.1016/j.bmc.2009.05.007
Homo sapiens HT-29 IC50 3360.0 nM 10.1021/acs.jnatprod.1c00901
Homo sapiens Huh-7 IC50 9120.0 nM 10.1021/acs.jnatprod.1c00901
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 L02 IC50 2100.0 nM 10.1016/j.ejmech.2019.111851
Homo sapiens Leukocyte common antigen IC50 nan None None
Homo sapiens Leukocyte common antigen Ki nan None None
Homo sapiens Leukocyte elastase IC50 nan None None
Homo sapiens Leukocyte elastase Ki nan None None
Homo sapiens MAP kinase ERK1 IC50 nan None None
Homo sapiens MAP kinase ERK1 Ki nan None None
Homo sapiens MAP kinase ERK2 IC50 nan None None
Homo sapiens MAP kinase ERK2 Ki nan None None
Homo sapiens MAP kinase p38 alpha IC50 nan None None
Homo sapiens MAP kinase p38 alpha Ki nan None None
Homo sapiens Matrix metalloproteinase-1 IC50 nan None None
Homo sapiens Matrix metalloproteinase-1 Ki nan None None
Homo sapiens Matrix metalloproteinase 9 IC50 nan None None
Homo sapiens Matrix metalloproteinase 9 Ki nan None None
Homo sapiens MCF-10A IC50 100.0 nM 10.1021/acs.jnatprod.8b00212
Homo sapiens MCF-10A IC50 130.0 nM 10.1016/j.bmcl.2017.01.029
Homo sapiens MCF7 Activity nan None 10.1016/j.ejmech.2012.11.044
Homo sapiens MCF7 IC50 0.56 ug.mL-1 10.1021/np200164k
Homo sapiens MCF7 IC50 200.0 nM 10.1021/jm970739s
Homo sapiens MCF7 IC50 550.0 nM 10.1039/d0md00051e
Homo sapiens MCF7 IC50 3700.0 nM 10.1016/j.ejmech.2012.11.044
Homo sapiens MCF7 IC50 1250000.0 nM 10.1016/j.bmcl.2012.08.027
Homo sapiens MDA-MB-231 Activity nan None 10.1016/j.ejmech.2012.11.044
Homo sapiens MDA-MB-231 IC50 900.0 nM 10.1021/acs.jnatprod.8b00212
Homo sapiens MDA-MB-231 IC50 1200.0 nM 10.1021/acs.jnatprod.1c00901
Homo sapiens MDA-MB-231 IC50 5600.0 nM 10.1016/j.ejmech.2012.11.044
Homo sapiens MDA-MB-231 IC50 5600.0 nM 10.1021/acs.jnatprod.8b00918
Homo sapiens MDA-MB-435 IC50 0.33 ug.mL-1 10.1021/np200164k
Homo sapiens MDA-MB-435 IC50 230.0 nM 10.1021/acs.jnatprod.1c00901
Homo sapiens MDA-MB-435 IC50 260.0 nM 10.1016/j.bmcl.2017.01.029
Homo sapiens MDA-MB-435 IC50 260.0 nM 10.1021/acs.jnatprod.8b00918
Homo sapiens MDA-MB-435 IC50 700.0 nM 10.1021/acs.jnatprod.8b00212
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 MGC-803 Activity 67.2 % 10.1016/j.ejmech.2019.111851
Homo sapiens MGC-803 Activity nan None 10.1016/j.ejmech.2019.111851
Homo sapiens MGC-803 IC50 1200.0 nM 10.1016/j.ejmech.2019.111851
Homo sapiens MIA PaCa-2 IC50 500.0 nM 10.1021/acs.jmedchem.5b01956
Homo sapiens MIA PaCa-2 IC50 100000.0 nM 10.1021/acs.jmedchem.5b01956
Homo sapiens MKN-45 IC50 660000.0 nM 10.1016/j.bmcl.2012.08.027
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 Multidrug resistance-associated protein 1 Activity nan None 10.1124/mol.52.3.344
Homo sapiens Multidrug resistance-associated protein 1 Activity nan None None
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 1000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 15566.8 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 25187.2 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/ADR-RES Activity nan None 10.1021/acs.jmedchem.5b01956
Homo sapiens NCI/ADR-RES IC50 630.0 nM 10.1021/acs.jmedchem.5b01956
Homo sapiens NCI/ADR-RES IC50 630.96 nM 10.1021/acs.jmedchem.5b01956
Homo sapiens NCI/ADR-RES IC50 10000.0 nM 10.1021/jm970739s
Homo sapiens NCI-H157 IC50 1720000.0 nM 10.1016/j.bmcl.2012.08.027
Homo sapiens NCI-H446 IC50 2350000.0 nM 10.1016/j.bmcl.2012.08.027
Homo sapiens NCI-H460 IC50 20.0 nM 10.1021/acs.jnatprod.8b00212
Homo sapiens NCI-H460 IC50 60.0 nM 10.1021/acs.jnatprod.1c00901
Homo sapiens NCI-H460 IC50 120.0 nM 10.1016/j.bmcl.2017.01.029
Homo sapiens NCI-H460 IC50 120.0 nM 10.1021/acs.jnatprod.8b00918
Homo sapiens NCI-H460 IC50 6740000.0 nM 10.1016/j.bmcl.2012.08.027
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 OVCAR-3 IC50 750000.0 nM 10.1016/j.bmcl.2012.08.027
Homo sapiens PC-3 IC50 0.16 ug.mL-1 10.1021/np200164k
Homo sapiens PC-3 IC50 460.0 nM 10.1021/np200766d
Homo sapiens PC-3 IC50 2310.0 nM 10.1016/j.ejmech.2019.111851
Homo sapiens PC-3 IC50 5700.0 nM 10.1016/j.ejmech.2012.11.044
Homo sapiens PC-3 IC50 5700.0 nM 10.1021/acs.jnatprod.8b00918
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4A AC50 19326.8 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 quadruplex DNA Activity 18.0 % 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Activity 39.0 % 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Activity 47.6 % 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Activity 59.0 % 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Activity 60.0 % 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Activity 89.0 % 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Activity 90.0 % 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Activity 92.0 % 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Activity 93.0 % 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Activity nan None 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA deltaA 0.5 nm 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA deltaA 1.0 nm 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA deltaA 8.0 nm 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA deltaA 9.0 nm 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA deltaA 16.0 nm 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Delta Tm 9.3 degrees C 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Delta Tm 11.6 degrees C 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Delta Tm 13.2 degrees C 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Delta Tm 15.0 degrees C 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Delta Tm 26.3 degrees C 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Kb 0.24 10'4/M 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Kb 1.3 10'6/M 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Kb 1.8 10'4/M 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Kb 1.9 10'6/M 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Kb 2.0 10'6/M 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Kb 2.3 10'6/M 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Kb 2.5 10'4/M 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Kb 2.7 10'6/M 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Kb 3.0 10'5/M 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Kb 3.5 10'4/M 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Kb 3.8 10'6/M 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Kb 4.0 10'6/M 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Kb 4.6 10'5/M 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Kb 4.6 10'6/M 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Kb 7.3 10'4/M 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Kb 8.4 10'4/M 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Kb 53.0 10'4/M 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Kq 7.5 10'14/M/s 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA KSV 1.1 10'6/M 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA KSV 4.1 10'5/M 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Tm 65.0 degrees C 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Tm 68.1 degrees C 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Tm 70.0 degrees C 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Tm 70.4 degrees C 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Tm 77.5 degrees C 10.1016/j.bmc.2019.115131
Homo sapiens quadruplex DNA Tm 90.6 degrees C 10.1016/j.bmc.2019.115131
Homo sapiens Receptor protein-tyrosine kinase erbB-2 IC50 nan None None
Homo sapiens Receptor protein-tyrosine kinase erbB-2 Ki nan None None
Homo sapiens Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform IC50 nan None None
Homo sapiens Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform Ki nan None None
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 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 SGC-7901 Activity nan None 10.1016/j.bmcl.2018.05.033
Homo sapiens SGC-7901 IC50 5160.0 nM 10.1016/j.bmcl.2018.05.033
Homo sapiens SGC-7901 IC50 510000.0 nM 10.1016/j.bmcl.2012.08.027
Homo sapiens Sigma opioid receptor IC50 nan None None
Homo sapiens Sigma opioid receptor Ki nan None None
Homo sapiens SNB-19 IC50 2300.0 nM 10.1021/acs.jnatprod.8b00918
Homo sapiens T-24 IC50 1120.0 nM 10.1016/j.ejmech.2019.111851
Homo sapiens T47D Activity nan None 10.1016/j.ejmech.2012.11.044
Homo sapiens T47D IC50 4300.0 nM 10.1016/j.ejmech.2012.11.044
Homo sapiens Thrombin AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 8168.1 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 5181.0 nM 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 UDP-glucuronosyltransferase 2B7 Km 149000.0 nM 10.1016/j.pharmthera.2004.10.013
Homo sapiens UDP-glucuronosyltransferase 2B7 Vmax 99.0 pmol/min/mg protein 10.1016/j.pharmthera.2004.10.013
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
Mus musculus Multidrug resistance-associated protein 1 Activity nan None 10.1124/dmd.31.8.1016
Mus musculus Multidrug resistance-associated protein 1 Activity nan None 10.1124/mol.52.3.344
Mus musculus Mus musculus Activity nan None 10.1016/j.ejmech.2019.111851
Mus musculus Mus musculus Activity nan None 10.1021/jm00227a033
Mus musculus NIH3T3 IC50 4200.0 nM 10.1016/j.ejmech.2012.11.044
Mus musculus Nitric oxide synthase, inducible IC50 nan None None
Mus musculus Nitric oxide synthase, inducible Ki nan None None
Oryctolagus cuniculus Angiotensin-converting enzyme IC50 nan None None
Oryctolagus cuniculus Angiotensin-converting enzyme Ki nan None None
Oryctolagus cuniculus Arachidonate 15-lipoxygenase IC50 nan None None
Oryctolagus cuniculus Arachidonate 15-lipoxygenase Ki nan None None
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 C6 Activity nan None 10.1016/j.bmcl.2019.126631
Rattus norvegicus C6 Inhibition nan % 10.1016/j.bmcl.2019.126631
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 Nitric-oxide synthase, brain IC50 nan None None
Rattus norvegicus Nitric-oxide synthase, brain Ki nan None None
Rattus norvegicus Rattus norvegicus ALB 36700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 38300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 40700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 42300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 42700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 172.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 297.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 330.17 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 334.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 390.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 440.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 29.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 33.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 37.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 45.5 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 56.5 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 57.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 76.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 79.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 83.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 85.5 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 93.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 107.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BASO 0.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BASOLE 0.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 0.667 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 1.5 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 1.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 2.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 130.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 163.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 166.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 170.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 180.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 206.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 96.33 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 99.33 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 100.17 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 100.67 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 101.0 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 703.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 735.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 750.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 796.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 930.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 963.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 317.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 339.5 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 434.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 442.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 510.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 725.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 25000000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 25500000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 26330000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 26500000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 28000000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 1.2 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 1.5 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 1.6 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 1.8 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 2.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 0.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 16.17 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 23.17 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 28.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOSLE 0.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOSLE 0.17 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOSLE 0.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1463.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1488.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1513.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1520.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1551.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1613.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 31.43 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 33.77 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 34.85 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 36.68 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 37.27 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 37.4 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 125000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 134700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 137200.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 143300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 146000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 151700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 374.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 382.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 433.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 603.83 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 682.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 825.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 8.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 9.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 9.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 9.5 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 10.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 1316.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 4049.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 4991.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 10653.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 12433.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 12448.83 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 86.5 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 90.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 91.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 91.83 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 94.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 94.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 24.27 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 24.85 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 25.13 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 25.2 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 25.3 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 25.67 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 385000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 393800.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 398000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 398700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 406000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 61.83 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 62.47 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 63.03 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 63.07 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 63.57 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 65.2 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 12.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 17.17 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 29.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 38.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 229.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 259.5 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 0.17 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 0.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 1.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 1.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 1.83 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 4.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 5.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 7.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 7.83 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 8.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 11.5 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 72.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 375.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 387.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 504.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 746.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 1635.17 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 110.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 123.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 126.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 135.5 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 140.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 152.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 758670.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1143330.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1204670.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1219500.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1248670.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1255000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.39 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.47 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.52 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.66 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.68 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.89 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 56700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 57300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 59000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 59800.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 61000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 4950000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5350000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5880000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5910000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 6070000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBCNUC 0.0 /100WBC 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 139.78 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 141.7 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 143.3 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 143.33 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 143.87 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 144.37 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Tissue Severity Score nan None 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 13.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 14.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 15.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 15.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 16.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 20.2 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 1400.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 4470.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 5430.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 11430.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 13170.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 14370.0 cells.uL-1 10.6019/CHEMBL3885881
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
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.0714 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 100000.0 nM 10.6019/CHEMBL4651402
None ADMET Activity nan None 10.1021/acs.jmedchem.5b01956
None ADMET CL 20.0 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET IC50 20000.0 nM 10.1016/j.ejmech.2012.11.044
None ADMET IC50 1740000.0 nM 10.1016/j.bmcl.2012.08.027
None ADMET MRT 38.0 hr 10.1124/dmd.108.020479
None ADMET Radiolabel recovery 0.06 % None
None ADMET Radiolabel recovery 0.27 % None
None ADMET Radiolabel recovery 0.54 % None
None ADMET Radiolabel recovery 1.18 % None
None ADMET Radiolabel recovery 1.77 % None
None ADMET Radiolabel recovery 2.01 % None
None ADMET Radiolabel recovery 2.14 % None
None ADMET Radiolabel recovery 3.14 % None
None ADMET Radiolabel recovery 3.19 % None
None ADMET Radiolabel recovery 4.44 % None
None ADMET Radiolabel recovery 5.17 % None
None ADMET Radiolabel recovery 7.05 % None
None ADMET Radiolabel recovery 7.31 % None
None ADMET Radiolabel recovery 8.56 % None
None ADMET Radiolabel recovery 12.0 % None
None ADMET Radiolabel recovery 13.22 % None
None ADMET Radiolabel recovery 14.72 % None
None ADMET Radiolabel recovery 14.74 % None
None ADMET Radiolabel recovery 16.0 % None
None ADMET Radiolabel recovery 17.32 % None
None ADMET Radiolabel recovery 18.13 % None
None ADMET Radiolabel recovery 22.93 % None
None ADMET Radiolabel recovery 24.0 % None
None ADMET Radiolabel recovery 25.25 % None
None ADMET Radiolabel recovery 26.0 % None
None ADMET Radiolabel recovery 28.39 % None
None ADMET Radiolabel recovery 30.19 % None
None ADMET Radiolabel recovery 38.44 % None
None ADMET Radiolabel recovery 47.72 % None
None ADMET Radiolabel recovery 48.78 % None
None ADMET Radiolabel recovery nan None None
None ADMET T1/2 36.0 hr 10.1124/dmd.108.020479
None ADMET Vdss 45.0 L.kg-1 10.1124/dmd.108.020479
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 NON-PROTEIN TARGET Activity 64.0 % 10.1016/j.bmc.2009.05.007
None NON-PROTEIN TARGET Activity 66.0 % 10.1016/j.bmc.2009.05.007
None NON-PROTEIN TARGET Activity 78.6 % 10.1016/j.bmc.2009.05.007
None NON-PROTEIN TARGET Fu 0.25 None 10.1124/dmd.108.020479
None NON-PROTEIN TARGET Hepatotoxicity (acute) 0.0 % 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (animal toxicity known) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (benign tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (granulomatous hepatitis) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (mechanism) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 3.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 6.4 % 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 420.0 nM 10.1021/acs.jnatprod.6b00639
None NON-PROTEIN TARGET IC50 470.0 nM 10.1021/acs.jnatprod.6b00639
None NON-PROTEIN TARGET IC50 630.0 nM 10.1021/acs.jnatprod.6b00639
None NON-PROTEIN TARGET IC50 710.0 nM 10.1021/acs.jnatprod.6b00639
None NON-PROTEIN TARGET IC50 960.0 nM 10.1021/np200766d
None NON-PROTEIN TARGET IC50 1300.0 nM 10.1021/acs.jnatprod.6b00639
None NON-PROTEIN TARGET IC50 1650.0 nM 10.1021/np200766d
None NON-PROTEIN TARGET IC50 3410000.0 nM 10.1016/j.bmcl.2012.08.027
None No relevant target Activity nan None 10.1016/j.bmc.2019.115131
None No relevant target LogP -0.5 None 10.1016/j.ejmech.2009.12.043
None Nucleic Acid Activity nan None 10.1016/j.bmc.2009.02.032
None Phospholipidosis Phospholipidosis nan None 10.1080/15376510701857262
None Unchecked Hepatotoxicity (acute) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (association with vascular disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (choleostasis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (chronic liver disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cirrhosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (comment) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cytolytic) 0.0 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 nan None None
None Unchecked Kb 1.9 10'6/M 10.1016/j.bmc.2019.115131
None Unchecked Kb 2.3 10'5/M 10.1016/j.bmc.2019.115131
None Unchecked Kd 24.0 nM 10.1016/j.ejmech.2019.112008
None Unchecked Ki nan None None
None Unchecked PPB 0.0 % None
None Unchecked PPB 70.17 % None
None Unchecked PPB 76.52 % None
None Unchecked PPB 76.78 % None
None Unchecked PPB 77.06 % None
None Unchecked PPB 77.35 % None
None Unchecked PPB 78.09 % None
None Unchecked PPB 78.4 % None
None Unchecked PPB 78.46 % None
None Unchecked PPB 78.67 % None
None Unchecked PPB 79.06 % None
None Unchecked PPB 79.89 % None
None Unchecked PPB 79.96 % None
None Unchecked PPB 80.32 % None
None Unchecked PPB 80.35 % None
None Unchecked PPB 80.68 % None
None Unchecked PPB 80.7 % None
None Unchecked PPB 80.9 % None
None Unchecked PPB 81.0 % None
None Unchecked PPB 81.22 % None
None Unchecked PPB 81.27 % None
None Unchecked PPB 81.7 % None
None Unchecked PPB 82.2 % None
None Unchecked PPB 82.76 % None
None Unchecked PPB 85.6 % None
None Unchecked PPB 88.2 % None
None Unchecked WBC_CHANGE 45.0 % None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT011960 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1.O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O>>COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)O1 enzymemap_34677