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Compound Detail

CHEMBL238172

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COc1cc(-c2ccc(/C=C/C(=O)O)cc2)cc(C23CC4CC(CC(C4)C2)C3)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL238172
Phase Preclinical
Structure Type MOL
InChI Key YZZOLPXIRVELGV-QPJJXVBHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
5.63
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.63
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 C26H28O4
MW 404.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.47

Activity Summary

IC50 2 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NB-4
CHEMBL614188
 IC50 6.57 6.57 270.0 1
IGROV-1
CHEMBL613984
 IC50 6.28 6.28 520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NB-4 IC50 = 270.0 nM 6.57 Antiproliferative activity against human NB4 cells after 72 hrs 17512204
IGROV-1 IC50 = 520.0 nM 6.28 Antiproliferative activity against human IGROV1 cells after 72 hrs 17512204

Literature References

PubMed DOI Target Context # Activities
17512204 10.1016/j.bmc.2007.04.057 IGROV-1 3
17512204 10.1016/j.bmc.2007.04.057 NON-PROTEIN TARGET 1
17512204 10.1016/j.bmc.2007.04.057 NB-4 1

Data from ChEMBL 36 via Core Engine