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Compound Detail

CHEMBL4210710

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CCC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56C(=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4210710
Phase Preclinical
Structure Type MOL
InChI Key VJMUEMGJSYFHES-OSTGBVSYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

524.6
MW (Da)
4.52
ALogP
7
HBA
0
HBD
99.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H40O7
MW 524.65
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 2.80

Activity Summary

IC50 8 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vero
CHEMBL391
 IC50 5.96 5.69 1100.0 2
MCF7
CHEMBL387
 IC50 5.64 5.43 2300.0 2
A549
CHEMBL392
 IC50 5.38 5.23 4200.0 2
HeLa
CHEMBL399
 IC50 5.33 5.25 4700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vero IC50 = 1100.0 nM 5.96 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
MCF7 IC50 = 2300.0 nM 5.64 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
Vero IC50 = 3800.0 nM 5.42 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
A549 IC50 = 4200.0 nM 5.38 Cytotoxicity against human A549 cells assessed as reduction in cell viability us... 28923386
HeLa IC50 = 4700.0 nM 5.33 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
MCF7 IC50 = 6000.0 nM 5.22 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
HeLa IC50 = 6800.0 nM 5.17 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
A549 IC50 = 8300.0 nM 5.08 Cytotoxicity against human A549 cells assessed as reduction in cell viability us... 28923386

Literature References

PubMed DOI Target Context # Activities
28923386 10.1016/j.ejmech.2017.09.004 HeLa 2
28923386 10.1016/j.ejmech.2017.09.004 A549 2
28923386 10.1016/j.ejmech.2017.09.004 MCF7 2
28923386 10.1016/j.ejmech.2017.09.004 Vero 2

Data from ChEMBL 36 via Core Engine