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Compound Detail

CHEMBL3088248

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O=C(O)c1cc(-c2ccc(F)cc2F)cc(F)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3088248
Phase Preclinical
Structure Type MOL
InChI Key CDJINLOJWJHTKF-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

268.2
MW (Da)
3.17
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H7F3O3
MW 268.19
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.62

Activity Summary

IC50 1 meas. best 5.12
Kd 1 meas. best 5.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 5.95 5.95 1120.0 1
Unchecked
CHEMBL612545
 IC50 5.12 5.12 7600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 1120.0 nM 5.95 Binding affinity to human recombinant TTR Y78F mutant after 5 mins by isothermal... 24147937
Unchecked IC50 = 7600.0 nM 5.12 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