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Compound Detail

CHEMBL227522

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CC(=O)c1ccccc1C(=O)Oc1ccc(CCl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL227522
Phase Preclinical
Structure Type MOL
InChI Key FPLYXMIGZSJMCS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

288.7
MW (Da)
3.85
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.37
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 C16H13ClO3
MW 288.73
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.47

Activity Summary

EC50 1 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 EC50 4.4 4.4 40100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 EC50 = 40100.0 nM 4.4 Apoptosis induction in human HT29 cells after 24 hrs 17441704

Literature References

PubMed DOI Target Context # Activities
17441704 10.1021/jm061371e HT-29 2
17441704 10.1021/jm061371e SW480 1

Data from ChEMBL 36 via Core Engine