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Compound Detail

CHEMBL5183147

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O=C(c1ccc(C(F)(F)F)cc1)c1cc(O)c(O)c([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5183147
Phase Preclinical
Structure Type MOL
InChI Key YJJRYGOORZESBE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

327.2
MW (Da)
3.26
ALogP
5
HBA
2
HBD
100.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H8F3NO5
MW 327.21
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.73

Activity Summary

Kd 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transthyretin
CHEMBL3194
 Kd 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transthyretin Kd = 310.0 nM 6.51 Binding affinity to wild type TTR (unknown origin) assessed as dissociation cons... 36306808

Literature References

PubMed DOI Target Context # Activities
36306808 10.1021/acs.jmedchem.2c01195 Transthyretin 6

Data from ChEMBL 36 via Core Engine