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Compound Detail

CHEMBL2171372

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

Basic Information

ChEMBL ID CHEMBL2171372
Phase Preclinical
Structure Type MOL
InChI Key NCIFGQDNGUOKRF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
2.87
ALogP
5
HBA
0
HBD
73.6
PSA (Ų)
0.70
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 C17H14O5
MW 298.29
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.44

Activity Summary

IC50 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HaCaT
CHEMBL614392
 IC50 5.54 5.54 2860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HaCaT IC50 = 2860.0 nM 5.54 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