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Compound Detail

CHEMBL4458654

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Cc1ccc(C(=O)OC2=CC(=O)c3ccccc3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4458654
Phase Preclinical
Structure Type MOL
InChI Key DYTZMZHJBZDCNH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

292.3
MW (Da)
3.11
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12O4
MW 292.29
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.38

Activity Summary

EC50 1 meas. best 4.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein S100-A4
CHEMBL2362976
 EC50 4.19 4.19 64000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein S100-A4 EC50 = 64000.0 nM 4.19 Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myo... -

Data from ChEMBL 36 via Core Engine