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Compound Detail

CHEMBL2171362

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CC(C)C(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2171362
Phase Preclinical
Structure Type MOL
InChI Key ZPZYWPOACAQZFK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
2.89
ALogP
4
HBA
0
HBD
64.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12O4
MW 268.27
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.82

Activity Summary

IC50 1 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HaCaT
CHEMBL614392
 IC50 6.36 6.36 440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HaCaT IC50 = 440.0 nM 6.36 Antihyperproliferative activity against human HaCaT cells after 48 hrs by phase ... 22845014

Literature References

PubMed DOI Target Context # Activities
22845014 10.1021/jm3009597 HaCaT 2

Data from ChEMBL 36 via Core Engine