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Compound Detail

CHEMBL1097763

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Cc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O)cc1C=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1097763
Phase Preclinical
Structure Type MOL
InChI Key FEYMFYAYPJQSKZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

300.3
MW (Da)
2.15
ALogP
5
HBA
3
HBD
111.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12O6
MW 300.27
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.71

Activity Summary

IC50 1 meas. best 7.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 7.76 7.76 17.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 17.2 nM 7.76 Inhibition of human placental microsome CYP19 20413308

Literature References

PubMed DOI Target Context # Activities
20413308 10.1016/j.bmcl.2010.03.113 Aromatase 1

Data from ChEMBL 36 via Core Engine