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Compound Detail

CHEMBL4218530

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CC1=C(CCl)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@H](Cl)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4218530
Phase Preclinical
Structure Type MOL
InChI Key RKCUGHFGWLXLAN-YHUIYOSYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

507.5
MW (Da)
5.85
ALogP
4
HBA
0
HBD
55.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36Cl2O4
MW 507.50
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 3.24

Activity Summary

IC50 8 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vero
CHEMBL391
 IC50 5.72 5.615 1900.0 2
HeLa
CHEMBL399
 IC50 5.51 5.305 3100.0 2
MCF7
CHEMBL387
 IC50 5.39 5.355 4100.0 2
A549
CHEMBL392
 IC50 5.02 4.88 9600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vero IC50 = 1900.0 nM 5.72 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
HeLa IC50 = 3100.0 nM 5.51 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
Vero IC50 = 3100.0 nM 5.51 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
MCF7 IC50 = 4100.0 nM 5.39 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
MCF7 IC50 = 4800.0 nM 5.32 Cytotoxicity against human MCF7 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
A549 IC50 = 9600.0 nM 5.02 Cytotoxicity against human A549 cells assessed as reduction in cell viability us... 28923386
A549 IC50 = 18100.0 nM 4.74 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