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Compound Detail

CHEMBL4218054

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CCCC(=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 CHEMBL4218054
Phase Preclinical
Structure Type MOL
InChI Key VMFCMTYLCCTQBK-BNUHYGATSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

538.7
MW (Da)
4.91
ALogP
7
HBA
0
HBD
99.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H42O7
MW 538.68
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 2.74

Activity Summary

IC50 8 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vero
CHEMBL391
 IC50 5.68 5.55 2100.0 2
MCF7
CHEMBL387
 IC50 5.55 5.245 2800.0 2
A549
CHEMBL392
 IC50 5.37 5.27 4300.0 2
HeLa
CHEMBL399
 IC50 5.1 5.09 7900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vero IC50 = 2100.0 nM 5.68 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
MCF7 IC50 = 2800.0 nM 5.55 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 = 4300.0 nM 5.37 Cytotoxicity against human A549 cells assessed as reduction in cell viability us... 28923386
A549 IC50 = 6700.0 nM 5.17 Cytotoxicity against human A549 cells assessed as reduction in cell viability us... 28923386
HeLa IC50 = 7900.0 nM 5.1 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
HeLa IC50 = 8300.0 nM 5.08 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
MCF7 IC50 = 11500.0 nM 4.94 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386

Literature References

PubMed DOI Target Context # Activities
28923386 10.1016/j.ejmech.2017.09.004 MCF7 3
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 Vero 2

Data from ChEMBL 36 via Core Engine