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Compound Detail

CHEMBL187836

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O=C(O)/C=C/c1ccc(-c2ccc(O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL187836
Phase Preclinical
Structure Type MOL
InChI Key DSRUVGINFZPVRB-XCVCLJGOSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

240.3
MW (Da)
3.16
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12O3
MW 240.26
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.48

Activity Summary

IC50 3 meas. best 4.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NB-4
CHEMBL614188
 IC50 4.1 4.1 78700.0 1
IGROV-1
CHEMBL613984
 IC50 4.05 4.05 89000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NB-4 IC50 = 78700.0 nM 4.1 Concentration of compound required for inhibition of (NB4) human promyelocytic l... 16033272
IGROV-1 IC50 = 89000.0 nM 4.05 Concentration of compound required for inhibition of (IGROV-1) human ovarian car... 16033272

Literature References

PubMed DOI Target Context # Activities
16033272 10.1021/jm049440h Unchecked 3
16033272 10.1021/jm049440h IGROV-1 2
16033272 10.1021/jm049440h NON-PROTEIN TARGET 1
16033272 10.1021/jm049440h NB-4 1
16033272 10.1021/jm049440h Retinoic acid receptor beta 1

Data from ChEMBL 36 via Core Engine