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Compound Detail

CHEMBL3088245

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O=C(O)c1ccccc1Nc1cc(Cl)cc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3088245
Phase Preclinical
Structure Type MOL
InChI Key AQKJCDLBHBIMII-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

315.7
MW (Da)
4.80
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.85
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 C14H9ClF3NO2
MW 315.68
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.41

Activity Summary

IC50 1 meas. best 5.22
Kd 1 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 7.07 7.07 86.0 1
Unchecked
CHEMBL612545
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 86.0 nM 7.07 Binding affinity to human recombinant TTR Y78F mutant after 5 mins by isothermal... 24147937
Unchecked IC50 = 6000.0 nM 5.22 Inhibition of human recombinant TTR Y78F mutant-mediated fibrillogenesis after 3... 24147937

Literature References

PubMed DOI Target Context # Activities
24147937 10.1021/jm401061w Unchecked 3

Data from ChEMBL 36 via Core Engine