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Compound Detail

CHEMBL230229

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O=C1[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)N1c1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL230229
Phase Preclinical
Structure Type MOL
InChI Key TUHOOBZUJMWFSG-SUBVLCJKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

321.3
MW (Da)
3.41
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14F3NO2
MW 321.30
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.75

Activity Summary

IC50 1 meas. best 4.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vero
CHEMBL391
 IC50 4.12 4.12 75000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vero IC50 = 75000.0 nM 4.12 Cytotoxicity against Vero cells 17234303

Literature References

PubMed DOI Target Context # Activities
17234303 10.1016/j.ejmech.2006.12.003 Vero 1

Data from ChEMBL 36 via Core Engine