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Compound Detail

CHEMBL4212549

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

Basic Information

ChEMBL ID CHEMBL4212549
Phase Preclinical
Structure Type MOL
InChI Key GJUMBTBLHMBWIC-PARCODCRSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

584.7
MW (Da)
3.86
ALogP
9
HBA
1
HBD
128.7
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H44O9
MW 584.71
Aromatic Rings 0
Heavy Atoms 42
NP-Likeness 3.05

Activity Summary

IC50 8 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.4 6.1 400.0 2
Vero
CHEMBL391
 IC50 6.22 6.22 600.0 2
HeLa
CHEMBL399
 IC50 6.05 5.795 900.0 2
A549
CHEMBL392
 IC50 5.64 5.535 2300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 400.0 nM 6.4 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
Vero IC50 = 600.0 nM 6.22 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
Vero IC50 = 600.0 nM 6.22 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
HeLa IC50 = 900.0 nM 6.05 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
MCF7 IC50 = 1600.0 nM 5.8 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
A549 IC50 = 2300.0 nM 5.64 Cytotoxicity against human A549 cells assessed as reduction in cell viability us... 28923386
HeLa IC50 = 2900.0 nM 5.54 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
A549 IC50 = 3700.0 nM 5.43 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