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docetaxel

AlkaPlorer ID: AK000334

Synonym: None

IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Structure

SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N=C(O)OC(C)(C)C)C4=CC=CC=C4)C[C@@](O)([C@@H](OC(=O)C4=CC=CC=C4)[C@H]21)C3(C)C

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InChI: InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1

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InChIKey: ZDZOTLJHXYCWBA-VCVYQWHSSA-N

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Reference

PubChem CID: 148124

CAS: 114977-28-5

SuperNatural Ⅲ: SN0467865-07

NPASS: NPC102167

Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 807.8900000000002

TPSA？: 227.94

MolLogP？: 3.464000000000004

Number of H-Donors: 5

Number of H-Acceptors: 14

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bos taurus Tubulin Activity nan None 10.1021/acs.jmedchem.9b00706
Chlorocebus sabaeus Vero CC50 1300.0 nM 10.1021/acs.jnatprod.7b00177
Chlorocebus sabaeus Vero IC50 130.0 nM 10.1021/acs.jnatprod.7b00177
Gallus gallus Tubulin beta-4 chain Inhibition 98.0 % 10.1021/acs.jnatprod.7b01047
Homo sapiens 1A9 IC50 3.55 nM 10.1021/acs.jmedchem.7b00315
Homo sapiens A2780 IC50 11.2 nM 10.1021/acs.jnatprod.7b00857
Homo sapiens A2780 TGI 53.0 % 10.1021/acsmedchemlett.5b00472
Homo sapiens A549 Activity 0.13 g 10.1016/j.bmc.2019.03.035
Homo sapiens A549 IC50 9.8 nM 10.1016/j.ejmech.2018.07.029
Homo sapiens A549 IC50 19.5 nM 10.1016/j.bmc.2021.116224
Homo sapiens A549 IC50 734.0 nM 10.1016/j.ejmech.2018.07.029
Homo sapiens A549 IC50 3410.0 nM 10.1016/j.bmcl.2015.12.095
Homo sapiens A549 Ratio IC50 74.9 None 10.1016/j.ejmech.2018.07.029
Homo sapiens A549 T/C 26.5 % 10.1016/j.bmc.2019.03.035
Homo sapiens A549/TR IC50 836.2 nM 10.1016/j.bmc.2021.116224
Homo sapiens Adenosine A1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A2a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2b adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2c adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-1 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile salt export pump IC50 41000.0 nM 10.1093/toxsci/kft176
Homo sapiens Bradykinin B2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens CAL-51 TGI 61.0 % 10.1021/acs.jmedchem.8b01869
Homo sapiens CAL-51 TGI nan None 10.1021/acs.jmedchem.7b01223
Homo sapiens Calu-1 IC50 0.4 nM 10.1021/acs.jnatprod.8b00630
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 CAPAN-1 IC50 8.8 nM 10.1016/j.ejmech.2020.113003
Homo sapiens CAPAN-1 IC50 19.0 nM 10.1016/j.bmcl.2019.04.023
Homo sapiens CAPAN-1 IC50 25.0 nM 10.1021/acsmedchemlett.0c00269
Homo sapiens CAPAN-1 IC50 950.0 nM 10.1016/j.bmc.2019.02.005
Homo sapiens CCD-18Co IC50 116540.0 nM 10.1016/j.ejmech.2020.112194
Homo sapiens Cholecystokinin A receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cholecystokinin B receptor AC50 19199.9 nM 10.1038/s41467-023-40064-9
Homo sapiens CWR22R Activity 88.0 % 10.1016/j.ejmech.2021.113936
Homo sapiens CWR22R Activity nan None 10.1016/j.bmcl.2019.126760
Homo sapiens CWR22R Activity nan None 10.1016/j.ejmech.2019.07.001
Homo sapiens CWR22R Activity nan None 10.1016/j.ejmech.2021.113936
Homo sapiens CWR22R Activity nan None 10.1021/acs.jmedchem.7b00563
Homo sapiens CWR22R CC50 1.0 nM 10.1016/j.ejmech.2021.113936
Homo sapiens CWR22R CC50 3.3 nM 10.1021/acs.jmedchem.1c01157
Homo sapiens CWR22R GI50 0.006 ug.mL-1 10.1016/j.bmcl.2019.126760
Homo sapiens CWR22R IC50 2.1 nM 10.1016/j.ejmech.2021.113752
Homo sapiens CWR22R T/C 5.0 % 10.1016/j.ejmech.2019.07.001
Homo sapiens CWR22R T/C 22.4 % 10.1016/j.ejmech.2019.07.001
Homo sapiens CWR22R TIME 151.2 hr 10.1016/j.ejmech.2019.07.001
Homo sapiens CWR22R TIME 312.0 hr 10.1021/acs.jmedchem.7b00563
Homo sapiens CWR22R TIME 1036.8 hr 10.1016/j.ejmech.2019.07.001
Homo sapiens Cyclooxygenase-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Delta opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens DU-145 Activity 84.8 % 10.1016/j.ejmech.2021.113936
Homo sapiens DU-145 Activity 261.3 % 10.1016/j.ejmech.2021.113936
Homo sapiens DU-145 CC50 810.0 nM 10.1021/acs.jnatprod.7b00177
Homo sapiens DU-145 IC50 0.1 nM 10.1021/acs.jmedchem.7b01858
Homo sapiens DU-145 IC50 0.1 nM 10.1021/acs.jmedchem.9b00706
Homo sapiens DU-145 IC50 1.2 nM 10.1016/j.bmc.2018.05.026
Homo sapiens DU-145 IC50 1.2 nM 10.1016/j.bmcl.2021.127970
Homo sapiens DU-145 IC50 4.95 nM 10.1016/j.ejmech.2019.112028
Homo sapiens DU-145 IC50 5.0 nM 10.1016/j.bmcl.2021.128078
Homo sapiens DU-145 IC50 5.0 ug.mL-1 10.1016/j.ejmech.2021.113511
Homo sapiens DU-145 IC50 10.0 nM 10.1021/acs.jnatprod.7b00177
Homo sapiens DU-145 IC50 26.0 nM 10.1021/acs.jmedchem.6b00484
Homo sapiens DU-145 IC50 43.25 nM 10.1016/j.ejmech.2019.112028
Homo sapiens DU-145 IC50 8580.0 nM 10.1016/j.bmcl.2021.127970
Homo sapiens DU-145 TGI 47.1 % 10.1016/j.ejmech.2021.113936
Homo sapiens DU-145 TGI 73.5 % 10.1016/j.ejmech.2021.113936
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 Ghrelin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucocorticoid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens HCT-116 IC50 1.7 nM 10.1016/j.ejmech.2020.113003
Homo sapiens HCT-116 IC50 3.5 nM 10.1016/j.ejmech.2020.112194
Homo sapiens HCT-116 IC50 4.0 nM 10.1016/j.bmc.2020.115849
Homo sapiens HCT-116 IC50 4.0 nM 10.1016/j.bmcl.2019.04.023
Homo sapiens HCT-116 IC50 7.0 nM 10.1021/acsmedchemlett.0c00269
Homo sapiens HCT-116 IC50 129.8 nM 10.1021/acs.jnatprod.7b00602
Homo sapiens HCT-116 TGI 42.7 % 10.1016/j.ejmech.2020.112194
Homo sapiens HCT-116 TGI 87.38 % 10.1016/j.ejmech.2018.09.015
Homo sapiens HEK293 CC50 1600.0 nM 10.1021/acs.jnatprod.7b00177
Homo sapiens HEK293 IC50 110.0 nM 10.1021/acs.jnatprod.7b00177
Homo sapiens HEK293 IC50 19700.0 nM 10.1016/j.ejmech.2020.112194
Homo sapiens HeLa CC50 90.0 nM 10.1021/acs.jnatprod.7b00177
Homo sapiens HeLa IC50 0.3 nM 10.1021/acs.jnatprod.8b00630
Homo sapiens HeLa IC50 3.5 nM 10.1021/acs.jnatprod.7b00857
Homo sapiens HeLa IC50 61.0 nM 10.1021/acs.jmedchem.6b00484
Homo sapiens HeLa IC50 70.0 nM 10.1021/acs.jnatprod.7b00177
Homo sapiens HeLa IC50 680.0 nM 10.1021/acs.jnatprod.2c00151
Homo sapiens HeLa IC50 3230.0 nM 10.1016/j.bmcl.2015.12.095
Homo sapiens HeLa IC50 4000.0 nM 10.1016/j.bmc.2016.11.026
Homo sapiens HeLa IC50 13000.0 nM 10.1016/j.bmc.2016.11.026
Homo sapiens HEp-2 CC50 60.0 nM 10.1021/acs.jnatprod.7b00177
Homo sapiens HEp-2 IC50 60.0 nM 10.1021/acs.jnatprod.7b00177
Homo sapiens HepG2 IC50 2860.0 nM 10.1016/j.bmcl.2015.12.095
Homo sapiens HERG AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens HEY IC50 860.0 nM 10.1021/acs.jnatprod.7b01047
Homo sapiens Histamine H1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens HL-60 IC50 7.2 nM 10.1016/j.ejmech.2020.113003
Homo sapiens HL-60 IC50 47.0 nM 10.1016/j.bmcl.2019.04.023
Homo sapiens HL-60 IC50 50.0 nM 10.1021/acsmedchemlett.0c00269
Homo sapiens HL-60 IC50 1940.0 nM 10.1016/j.bmc.2019.02.005
Homo sapiens Homo sapiens AUC 5263.4 ng.hr.mL-1 10.1093/toxsci/kft176
Homo sapiens Homo sapiens Css 6.515 uM 10.1093/toxsci/kft176
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 K562 IC50 9.0 nM 10.1021/acsmedchemlett.0c00269
Homo sapiens K562 IC50 15.2 nM 10.1016/j.ejmech.2020.113003
Homo sapiens K562 IC50 16.0 nM 10.1016/j.bmcl.2019.04.023
Homo sapiens K562 IC50 39.0 nM 10.1021/acs.jmedchem.6b00484
Homo sapiens K562 IC50 3000.0 nM 10.1016/j.bmc.2019.02.005
Homo sapiens Kappa opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens KB CC50 180.0 nM 10.1021/acs.jnatprod.7b00177
Homo sapiens KB GI nan None 10.1016/j.bmc.2015.12.042
Homo sapiens KB GI50 0.13 nM 10.1016/j.bmc.2015.12.042
Homo sapiens KB IC50 7.3 nM 10.1016/j.ejmech.2018.07.029
Homo sapiens KB IC50 17.5 nM 10.1016/j.bmc.2021.116224
Homo sapiens KB IC50 38.0 nM 10.1021/acs.jnatprod.8b00569
Homo sapiens KB IC50 50.0 nM 10.1021/acs.jnatprod.7b00177
Homo sapiens Kinesin-like protein KIF20A IC50 nan None 10.1016/j.bmc.2015.12.042
Homo sapiens Kinesin-like protein KIF20A Imax nan None 10.1016/j.bmc.2015.12.042
Homo sapiens L132 IC50 1680.0 nM 10.1016/j.bmcl.2015.12.095
Homo sapiens Liver microsome Stability 22.6 % 10.1016/j.ejmech.2016.02.007
Homo sapiens LN-229 IC50 2.0 nM 10.1021/acsmedchemlett.0c00269
Homo sapiens LNCaP Activity nan None 10.1016/j.bmcl.2017.04.047
Homo sapiens LNCaP Activity nan None None
Homo sapiens LNCaP IC50 0.2 nM 10.1016/j.bmc.2018.05.026
Homo sapiens LNCaP IC50 0.2 nM 10.1016/j.bmcl.2021.127970
Homo sapiens LNCaP IC50 1.0 nM 10.1016/j.ejmech.2021.113752
Homo sapiens LNCaP Inhibition nan % None
Homo sapiens MAP kinase ERK1 FC 0.95 None 10.1016/j.bmcl.2017.04.047
Homo sapiens MAP kinase ERK2 FC 0.96 None 10.1016/j.bmcl.2017.04.047
Homo sapiens MCF7 CC50 10.0 nM 10.1021/acs.jnatprod.7b00177
Homo sapiens MCF7 IC50 0.5 nM 10.1021/acs.jnatprod.8b00630
Homo sapiens MCF7 IC50 1.7 nM 10.1016/j.ejmech.2018.07.029
Homo sapiens MCF7 IC50 10.0 nM 10.1021/acs.jnatprod.7b00177
Homo sapiens MCF7 IC50 10.3 nM 10.1021/acs.jnatprod.8b00569
Homo sapiens MCF7 IC50 22.0 nM 10.1021/acs.jmedchem.6b00484
Homo sapiens MCF7 IC50 3600.0 nM 10.1016/j.bmcl.2015.12.095
Homo sapiens MCF7 TGI nan None None
Homo sapiens MDA-MB-231 CC50 190.0 nM 10.1021/acs.jnatprod.7b00177
Homo sapiens MDA-MB-231 IC50 10.0 nM 10.1016/j.ejmech.2020.112948
Homo sapiens MDA-MB-231 IC50 32.0 nM 10.1021/acs.jmedchem.6b00484
Homo sapiens MDA-MB-231 IC50 70.0 nM 10.1021/acs.jnatprod.7b00177
Homo sapiens Melanocortin receptor 3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 4 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens MM1.S IC50 11.8 nM 10.1016/j.ejmech.2020.113003
Homo sapiens Monoamine oxidase A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Motilin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens MRC5 mortality 0.0005 % 10.1021/acs.jnatprod.6b00850
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 Muscarinic acetylcholine receptor M1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens MV4-11 GI50 0.5 nM 10.1016/j.ejmech.2019.02.022
Homo sapiens NCI/ADR-RES IC50 1530.5 nM 10.1016/j.ejmech.2018.07.029
Homo sapiens NCI/ADR-RES Ratio IC50 26.5 None 10.1016/j.ejmech.2016.05.045
Homo sapiens NCI-H1703 TGI nan None 10.1021/acs.jmedchem.9b00260
Homo sapiens NCI-H460 IC50 2.4 nM 10.1016/j.ejmech.2020.113003
Homo sapiens NCI-H460 IC50 4.0 nM 10.1021/acsmedchemlett.0c00269
Homo sapiens NCI-H460 IC50 7.0 nM 10.1016/j.bmcl.2019.04.023
Homo sapiens NCI-H460 IC50 890.0 nM 10.1016/j.bmc.2019.02.005
Homo sapiens NCI-H460 TGI 40.0 % 10.1016/j.bmcl.2017.01.096
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 Norepinephrine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Nuclear factor NF-kappa-B p65 subunit Inhibition nan % 10.1016/j.bmcl.2019.126760
Homo sapiens Nucleotide-binding oligomerization domain-containing protein 2 IC50 5011.87 nM 10.1021/acs.jmedchem.6b01704
Homo sapiens PANC-1 Activity nan None 10.1021/acs.jmedchem.9b00059
Homo sapiens PC-3 Activity 1.15 % None
Homo sapiens PC-3 Activity 2.73 % None
Homo sapiens PC-3 Activity 6.36 % None
Homo sapiens PC-3 Activity 14.5 % 10.1016/j.bmcl.2017.04.047
Homo sapiens PC-3 Activity 83.1 % 10.1016/j.bmcl.2017.04.047
Homo sapiens PC-3 Activity 86.7 % 10.1016/j.bmcl.2017.04.047
Homo sapiens PC-3 Activity 89.76 % None
Homo sapiens PC-3 Activity nan None 10.1016/j.bmcl.2017.04.047
Homo sapiens PC-3 Activity nan None 10.1016/j.bmcl.2019.126760
Homo sapiens PC-3 Activity nan None 10.1016/j.ejmech.2021.113936
Homo sapiens PC-3 Activity nan None 10.1021/acs.jmedchem.6b00484
Homo sapiens PC-3 Activity nan None 10.1021/acs.jnatprod.2c00677
Homo sapiens PC-3 Activity nan None None
Homo sapiens PC-3 CC50 1.0 nM 10.1016/j.ejmech.2021.113936
Homo sapiens PC-3 CC50 6.7 nM 10.1021/acs.jmedchem.1c01157
Homo sapiens PC-3 FC 0.71 None 10.1016/j.bmcl.2017.04.047
Homo sapiens PC-3 GI50 0.009 ug.mL-1 10.1016/j.bmcl.2019.126760
Homo sapiens PC-3 IC50 0.5 nM 10.1021/acs.jmedchem.7b01858
Homo sapiens PC-3 IC50 0.5 nM 10.1021/acs.jmedchem.9b00706
Homo sapiens PC-3 IC50 0.6 nM 10.1021/acs.jnatprod.2c00151
Homo sapiens PC-3 IC50 0.6 nM 10.1021/acs.jnatprod.8b00630
Homo sapiens PC-3 IC50 1.9 nM 10.1016/j.bmc.2018.05.026
Homo sapiens PC-3 IC50 1.9 nM 10.1016/j.bmcl.2021.127970
Homo sapiens PC-3 IC50 5.0 nM 10.1016/j.bmcl.2017.04.047
Homo sapiens PC-3 IC50 8.0 nM 10.1016/j.bmcl.2017.04.047
Homo sapiens PC-3 IC50 13.0 nM 10.1021/acs.jmedchem.6b00484
Homo sapiens PC-3 IC50 2340.0 nM 10.1016/j.bmcl.2021.127970
Homo sapiens PC-3 Inhibition nan % None
Homo sapiens PC-3M Activity 1.92 10'9/s/cm2 10.1021/acs.jmedchem.6b00484
Homo sapiens PC-3M Activity 3.513 10'9/s/cm2 10.1021/acs.jmedchem.6b00484
Homo sapiens PC-3M TGI 92.0 % 10.1021/acs.jmedchem.6b00484
Homo sapiens PC-6 GI50 0.00148 ug.mL-1 10.1021/acs.jmedchem.1c00790
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4D AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Plasma Cp 1.79 nM 10.1016/j.bmcl.2017.04.047
Homo sapiens Plasma Cp 2.8 nM 10.1016/j.bmcl.2017.04.047
Homo sapiens Pregnane X receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens RWPE-1 Activity nan None 10.1016/j.bmcl.2017.04.047
Homo sapiens RWPE-1 IC50 1730.0 nM 10.1021/acs.jmedchem.6b00484
Homo sapiens Serine/threonine-protein kinase AKT FC 1.01 None 10.1016/j.bmcl.2017.04.047
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 2b (5-HT2b) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2c (5-HT2c) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 3a (5-HT3a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens SH-SY5Y IC50 1.8 nM 10.1021/acs.jnatprod.2c00151
Homo sapiens SiHa CC50 220.0 nM 10.1021/acs.jnatprod.7b00177
Homo sapiens SiHa IC50 90.0 nM 10.1021/acs.jnatprod.7b00177
Homo sapiens SK-MEL19 GI50 2.0 nM 10.1016/j.ejmech.2019.02.022
Homo sapiens SK-OV-3 IC50 0.75 nM 10.1021/acs.jnatprod.7b01047
Homo sapiens SW-620 IC50 4.7 nM 10.1016/j.bmc.2020.115849
Homo sapiens SW-620 IC50 20.0 nM 10.1016/j.ejmech.2020.112194
Homo sapiens T84 IC50 2.7 nM 10.1016/j.bmc.2020.115849
Homo sapiens TERT-RPE1 IC50 55.3 nM 10.1016/j.ejmech.2020.113003
Homo sapiens TERT-RPE1 IC50 25000.0 nM 10.1016/j.bmc.2019.02.005
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Tubulin Activity 4735.0 a.u. 10.1016/j.ejmech.2018.07.024
Homo sapiens Tubulin Activity 4825.0 a.u. 10.1016/j.ejmech.2018.01.042
Homo sapiens Tubulin Activity nan None 10.1021/acs.jmedchem.9b00706
Homo sapiens Type-1 angiotensin II receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens U-251 IC50 0.7 nM 10.1021/acs.jnatprod.8b00630
Homo sapiens Vasopressin V1a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Z-138 IC50 4.0 nM 10.1021/acsmedchemlett.0c00269
Homo sapiens Z-138 IC50 9.0 nM 10.1016/j.bmcl.2019.04.023
Homo sapiens Z-138 IC50 14.2 nM 10.1016/j.ejmech.2020.113003
Homo sapiens Z-138 IC50 3000.0 nM 10.1016/j.bmc.2019.02.005
Mus musculus 4T1 Activity 24.7 % 10.1021/acs.jmedchem.7b01407
Mus musculus 4T1 Activity 32.1 % 10.1021/acs.jmedchem.7b01407
Mus musculus 4T1 Activity 36.4 % 10.1021/acs.jmedchem.7b01407
Mus musculus 4T1 Activity nan None 10.1021/acs.jmedchem.7b01407
Mus musculus 4T1 Inhibition 14.4 % 10.1021/acs.jmedchem.7b01407
Mus musculus 4T1 Inhibition 15.4 % 10.1021/acs.jmedchem.7b01407
Mus musculus 4T1 Inhibition 19.6 % 10.1021/acs.jmedchem.7b01407
Mus musculus Mus musculus Activity 18.3 % 10.1016/j.bmcl.2017.01.096
Mus musculus Mus musculus Activity 20.0 % 10.1021/acs.jmedchem.7b01223
Mus musculus Mus musculus Activity nan None 10.1021/acs.jmedchem.7b00563
Mus musculus Mus musculus Activity_index 0.25 None 10.1016/j.ejmech.2018.09.015
Mus musculus Mus musculus FC 0.61 None 10.1021/acs.jmedchem.9b00260
Mus musculus Mus musculus FC 0.76 None 10.1021/acs.jmedchem.9b00260
Mus musculus Mus musculus FC 0.85 None 10.1021/acs.jmedchem.9b00260
Mus musculus Mus musculus FC 1.0 None 10.1021/acs.jmedchem.9b00260
Mus musculus Mus musculus FC 1.05 None 10.1021/acs.jmedchem.9b00260
Mus musculus Mus musculus FC 1.15 None 10.1021/acs.jmedchem.9b00260
Rattus norvegicus Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 Rattus norvegicus AUC 646.0 ng.hr.mL-1 10.1016/j.ejmech.2016.02.007
Rattus norvegicus Rattus norvegicus AUC 667.0 ng.hr.mL-1 10.1016/j.ejmech.2016.02.007
Rattus norvegicus Rattus norvegicus CL 125.17 mL.min-1.kg-1 10.1016/j.ejmech.2016.02.007
Rattus norvegicus Rattus norvegicus Vd 78.8 L.kg-1 10.1016/j.ejmech.2016.02.007
Rattus norvegicus Voltage-gated L-type calcium channel alpha-1C subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Sus scrofa Tubulin Activity nan None 10.1021/acs.jmedchem.5b01312
None ADMET Activity -0.66 % 10.1016/j.bmc.2019.03.035
None ADMET Activity 13.0 % 10.1016/j.ejmech.2020.112194
None ADMET Activity 16.3 g 10.1021/acs.jmedchem.6b00484
None ADMET Activity 19.8 % 10.1016/j.ejmech.2019.07.001
None ADMET Activity 20.0 % 10.1021/acs.jmedchem.8b01869
None ADMET Activity 100.0 % 10.1016/j.ejmech.2021.113936
None ADMET Activity nan None 10.1016/j.ejmech.2020.112194
None ADMET Activity nan None 10.1016/j.ejmech.2021.113936
None ADMET Activity nan None 10.1021/acs.jmedchem.2c01423
None ADMET Activity nan None 10.1021/acs.jmedchem.7b01407
None ADMET Activity nan None None
None ADMET AUC 867.0 ng.hr.mL-1 10.1016/j.ejmech.2020.112194
None ADMET AUC 930.0 ng.hr.mL-1 10.1016/j.ejmech.2020.112194
None ADMET AUC 1809.67 ng.hr.mL-1 10.1021/acs.jmedchem.7b01407
None ADMET AUC 21813.03 ng.hr.mL-1 10.1021/acs.jmedchem.7b01407
None ADMET CL 46.0 mL.min-1.kg-1 10.1016/j.ejmech.2020.112194
None ADMET Cmax 950.0 nM 10.1021/acs.jmedchem.7b01407
None ADMET Cmax 8090.0 nM 10.1021/acs.jmedchem.7b01407
None ADMET Drug uptake 0.8 % 10.1021/acs.jmedchem.7b01407
None ADMET Drug uptake 45.0 % 10.1021/acs.jmedchem.7b01407
None ADMET Drug uptake nan None 10.1016/j.ejmech.2020.112194
None ADMET LD50 74.1 mg.kg-1 10.1016/j.ejmech.2020.112194
None ADMET LD50 138.0 mg.kg-1 10.1016/j.ejmech.2021.113936
None ADMET LD50 171.0 umol.kg-1 10.1016/j.ejmech.2021.113936
None ADMET MRT 2.29 hr 10.1021/acs.jmedchem.7b01407
None ADMET MRT 3.76 hr 10.1016/j.ejmech.2020.112194
None ADMET MRT 73.3 hr 10.1021/acs.jmedchem.7b01407
None ADMET Survival 100.0 % 10.1016/j.ejmech.2019.07.001
None ADMET T1/2 3.62 hr 10.1021/acs.jmedchem.7b01407
None ADMET T1/2 5.75 hr 10.1016/j.ejmech.2020.112194
None ADMET T1/2 49.1 hr 10.1021/acs.jmedchem.7b01407
None ADMET Tmax 0.03 hr 10.1021/acs.jmedchem.7b01407
None ADMET Tmax 0.5 hr 10.1021/acs.jmedchem.7b01407
None ADMET Vd 22.6 L.kg-1 10.1016/j.ejmech.2020.112194
None NON-PROTEIN TARGET Activity 32.0 % 10.1016/j.ejmech.2015.10.023
None NON-PROTEIN TARGET Activity 93.0 % 10.1021/jm501180v
None NON-PROTEIN TARGET Activity nan None None
None NON-PROTEIN TARGET GI 25.6 % None
None NON-PROTEIN TARGET IC50 2.0 nM None
None NON-PROTEIN TARGET IC50 7.0 nM None
None NON-PROTEIN TARGET IC50 127.0 nM None
None NON-PROTEIN TARGET IC50 410.0 nM None
None NON-PROTEIN TARGET IC50 800.0 nM 10.1016/j.ejmech.2016.05.045
None NON-PROTEIN TARGET IC50 8300.0 nM 10.1021/acs.jnatprod.6b00525
None NON-PROTEIN TARGET IC50 21200.0 nM 10.1016/j.ejmech.2016.05.045
None NON-PROTEIN TARGET TGI 12.0 % None
None NON-PROTEIN TARGET TGI 26.0 % None
None NON-PROTEIN TARGET TGI 26.1 % None
None NON-PROTEIN TARGET TGI 44.8 % None
None No relevant target Solubility 3.0 ug.mL-1 10.1016/j.ejmech.2021.113936
None Unchecked Activity 45.0 % 10.1021/acs.jnatprod.7b01047
None Unchecked Activity 4825.0 a.u. 10.1016/j.ejmech.2018.03.001
None Unchecked Activity 4995.0 a.u. 10.1016/j.ejmech.2017.04.025
None Unchecked Activity nan None 10.1016/j.bmc.2015.12.042
None Unchecked Activity nan None 10.1016/j.ejmech.2021.113936
None Unchecked Activity nan None 10.1021/acs.jnatprod.7b01047
None Unchecked GI50 0.0422 ug.mL-1 10.1021/acs.jmedchem.1c00790
None Unchecked IC50 5.0 nM 10.1021/acsmedchemlett.0c00269
None Unchecked IC50 12.5 nM 10.1016/j.ejmech.2020.113003
None Unchecked IC50 14.0 nM 10.1016/j.bmcl.2019.04.023
None Unchecked IC50 18.0 nM 10.1016/j.bmcl.2019.04.023
None Unchecked IC50 27.1 nM 10.1021/acs.jnatprod.7b00857
None Unchecked IC50 27.9 nM 10.1021/acs.jmedchem.7b01858
None Unchecked IC50 27.9 nM 10.1021/acs.jmedchem.9b00706
None Unchecked IC50 169.7 nM 10.1016/j.ejmech.2018.07.029
None Unchecked IC50 210.0 nM 10.1021/acs.jnatprod.2c00151
None Unchecked IC50 265.7 nM 10.1016/j.bmc.2021.116224
None Unchecked IC50 352.3 nM 10.1021/acs.jmedchem.7b01858
None Unchecked IC50 352.3 nM 10.1021/acs.jmedchem.9b00706
None Unchecked IC50 1190.0 nM 10.1016/j.bmc.2019.02.005
None Unchecked IC50 1630.0 nM 10.1016/j.bmc.2019.02.005
None Unchecked IC50 2340.0 nM 10.1016/j.bmc.2018.05.026
None Unchecked IC50 3533.0 nM 10.1021/acs.jnatprod.7b01047
None Unchecked IC50 8400.0 nM 10.1021/acs.jnatprod.7b01047
None Unchecked IC50 8580.0 nM 10.1016/j.bmc.2018.05.026
None Unchecked IC50 16200.0 nM 10.1021/acs.jnatprod.7b01047
None Unchecked IC50 21650.0 nM 10.1021/acs.jnatprod.7b00857
None Unchecked IC50 41400.0 nM 10.1021/acs.jnatprod.7b01047
None Unchecked IC50 nan None 10.1016/j.bmc.2015.12.042
None Unchecked Inhibition 33.0 % 10.1021/acs.jnatprod.7b01047
None Unchecked Inhibition 55.0 % 10.1021/acs.jnatprod.7b01047
None Unchecked Inhibition nan % 10.1021/acs.jmedchem.7b01858
None Unchecked Kb 2.1 10'7/M 10.1021/acs.jnatprod.7b00857
None Unchecked Ratio 0.16 None 10.1093/toxsci/kft176
None Unchecked Ratio 1.02 None 10.1021/acs.jnatprod.7b00704
None Unchecked Ratio 1.03 None 10.1021/acs.jnatprod.7b00704
None Unchecked Ratio IC50 1.2 None 10.1021/acs.jnatprod.7b00177
None Unchecked Ratio IC50 1.4 None 10.1021/acs.jnatprod.7b00177
None Unchecked Ratio IC50 1.6 None 10.1021/acs.jnatprod.7b00177
None Unchecked Ratio IC50 1.8 None 10.1021/acs.jnatprod.7b00177
None Unchecked Ratio IC50 1.9 None 10.1021/acs.jnatprod.7b00177
None Unchecked Ratio IC50 2.2 None 10.1021/acs.jnatprod.7b00177
None Unchecked Ratio IC50 2.6 None 10.1021/acs.jnatprod.7b00177
None Unchecked Ratio IC50 7.7 None 10.1021/acs.jnatprod.7b00857
None Unchecked Ratio IC50 9.0 None 10.1016/j.ejmech.2019.112028
None Unchecked Ratio IC50 10.0 None 10.1021/acs.jnatprod.7b01047
None Unchecked Ratio IC50 11.0 None 10.1021/acs.jnatprod.7b00177
None Unchecked Ratio IC50 13.0 None 10.1021/acs.jnatprod.7b00177
None Unchecked Ratio IC50 15.2 None 10.1016/j.bmc.2021.116224
None Unchecked Ratio IC50 19.0 None 10.1021/acs.jnatprod.7b01047
None Unchecked Ratio IC50 23.2 None 10.1016/j.ejmech.2018.07.029
None Unchecked Ratio IC50 42.9 None 10.1016/j.bmc.2021.116224
None Unchecked Ratio IC50 48.0 None 10.1021/acs.jnatprod.7b01047
None Unchecked Ratio IC50 55.8 None 10.1021/acs.jmedchem.7b01858
None Unchecked Ratio IC50 55.8 None 10.1021/acs.jmedchem.9b00706
None Unchecked Ratio IC50 900.3 None 10.1016/j.ejmech.2018.07.029
None Unchecked Ratio IC50 1232.0 None 10.1016/j.bmc.2018.05.026
None Unchecked Ratio IC50 1232.0 None 10.1016/j.bmcl.2021.127970
None Unchecked Ratio IC50 1933.0 None 10.1021/acs.jnatprod.7b00857
None Unchecked Ratio IC50 3523.0 None 10.1021/acs.jmedchem.7b01858
None Unchecked Ratio IC50 3523.0 None 10.1021/acs.jmedchem.9b00706
None Unchecked Ratio IC50 4704.0 None 10.1021/acs.jnatprod.7b01047
None Unchecked Ratio IC50 7150.0 None 10.1016/j.bmc.2018.05.026
None Unchecked Ratio IC50 7150.0 None 10.1016/j.bmcl.2021.127970
None Unchecked Selectivity Index 1.6 None 10.1021/acs.jnatprod.7b00177
None Unchecked Selectivity Index 2.0 None 10.1021/acs.jnatprod.7b00177
None Unchecked Selectivity Index 5.9 None 10.1021/acs.jnatprod.7b00177
None Unchecked Selectivity Index 6.8 None 10.1021/acs.jnatprod.7b00177
None Unchecked Selectivity Index 7.2 None 10.1021/acs.jnatprod.7b00177
None Unchecked Selectivity Index 7.3 None 10.1021/acs.jnatprod.7b00177
None Unchecked Selectivity Index 8.4 None 10.1021/acs.jnatprod.7b00177
None Unchecked Selectivity Index 8.8 None 10.1021/acs.jnatprod.7b00177
None Unchecked Selectivity Index 14.4 None 10.1021/acs.jnatprod.7b00177
None Unchecked Selectivity Index 17.7 None 10.1021/acs.jnatprod.7b00177
None Unchecked Selectivity Index 21.6 None 10.1021/acs.jnatprod.7b00177
None Unchecked Selectivity Index 26.6 None 10.1021/acs.jnatprod.7b00177
None Unchecked Selectivity Index 130.0 None 10.1021/acs.jnatprod.7b00177
None Unchecked Selectivity Index 160.0 None 10.1021/acs.jnatprod.7b00177
None Unchecked Selectivity ratio 1.0 None 10.1016/j.ejmech.2021.113936

Metabolism Information