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Compound Detail

CHEMBL1087415

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C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1087415
Phase Preclinical
Structure Type MOL
InChI Key XUDTWJGGQFHXCR-VFUWXHBOSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

484.8
MW (Da)
7.57
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C32H52O3
MW 484.77
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 3.15

Activity Summary

EC50 8 meas. best 4.96
IC50 2 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 EC50 4.96 4.68 11000.0 3
MCF7
CHEMBL387
 EC50 4.95 4.7833 11200.0 3
A549
CHEMBL392
 EC50 4.85 4.85 14000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.82 4.82 15200.0 1
Semliki Forest virus
CHEMBL613724
 IC50 4.62 4.62 23988.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 EC50 = 11000.0 nM 4.96 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 26547057
MCF7 EC50 = 11200.0 nM 4.95 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 26547057
A549 EC50 = 14000.0 nM 4.85 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 26547057
NON-PROTEIN TARGET EC50 = 15200.0 nM 4.82 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 26547057
MCF7 EC50 = 20200.0 nM 4.7 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 27142753
MCF7 EC50 = 20200.0 nM 4.7 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 31718946
Semliki Forest virus IC50 = 24200.0 nM 4.62 Antiviral activity against SFV infected in BHK cells after 14 hrs by luciferase ... 19839605
Semliki Forest virus IC50 = 23988.33 nM 4.62 Antiviral activity against SFV infected in BHK cells after 14 hrs by luciferase ... 19839605
A2780 EC50 = 28500.0 nM 4.54 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 27142753
A2780 EC50 = 28500.0 nM 4.54 Cytotoxicity against human A2780 cells assessed as reduction in cell viability i... 31718946

Literature References

PubMed DOI Target Context # Activities
26592171 10.1016/j.bmcl.2015.10.035 LLC-PK1 8
26592171 10.1016/j.bmcl.2015.10.035 Unchecked 3
19839605 10.1021/np9003245 Semliki Forest virus 3
19839605 10.1021/np9003245 ADMET 2
31718946 10.1016/j.ejmech.2019.111858 NIH3T3 1
31718946 10.1016/j.ejmech.2019.111858 FaDu 1
31718946 10.1016/j.ejmech.2019.111858 A2780 1
31718946 10.1016/j.ejmech.2019.111858 MCF7 1
31718946 10.1016/j.ejmech.2019.111858 HT-29 1
31718946 10.1016/j.ejmech.2019.111858 A-375 1
27142753 10.1016/j.bmcl.2016.04.055 HeLa 1
27142753 10.1016/j.bmcl.2016.04.055 A549 1
27142753 10.1016/j.bmcl.2016.04.055 MCF7 1
27142753 10.1016/j.bmcl.2016.04.055 HT-29 1
27142753 10.1016/j.bmcl.2016.04.055 NON-PROTEIN TARGET 1
27142753 10.1016/j.bmcl.2016.04.055 A2780 1
26547057 10.1016/j.ejmech.2015.10.043 ADMET 1
26547057 10.1016/j.ejmech.2015.10.043 MCF7 1
26547057 10.1016/j.ejmech.2015.10.043 A549 1
26547057 10.1016/j.ejmech.2015.10.043 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine