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Compound Detail

CHEMBL1812160

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CC1=C(OCC(=O)c2ccc(Cl)cc2)c2ccccc2C(=O)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1812160
Phase Preclinical
Structure Type MOL
InChI Key KCEWQVGOLRAORV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

340.8
MW (Da)
3.74
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.63
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 C19H13ClO4
MW 340.76
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.06

Activity Summary

IC50 1 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.52 4.52 30430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 30430.0 nM 4.52 Antitumor against human CNE2 cells assessed as cell survival after 48 hrs by MTT... 21600681

Literature References

PubMed DOI Target Context # Activities
21600681 10.1016/j.ejmech.2011.04.059 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine