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Compound Detail

CHEMBL1278163

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O=C1c2cccc(Cl)c2C(Cc2ccc(C(F)(F)F)cc2)c2c(Cl)cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1278163
Phase Preclinical
Structure Type MOL
InChI Key PROKEOSSOJJBCL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

421.2
MW (Da)
6.93
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H13Cl2F3O
MW 421.25
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.35

Activity Summary

IC50 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HaCaT
CHEMBL614392
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HaCaT IC50 = 25000.0 nM 4.6 Antiproliferative activity against human HaCaT cells after 48 hrs by phase contr... 20828887

Literature References

PubMed DOI Target Context # Activities
20828887 10.1016/j.ejmech.2010.08.047 HaCaT 2
20828887 10.1016/j.ejmech.2010.08.047 Radical scavenging activity 1

Data from ChEMBL 36 via Core Engine