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Compound Detail

CHEMBL405417

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Nc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL405417
Phase Preclinical
Structure Type MOL
InChI Key CZNSBVHKDJILOR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

280.2
MW (Da)
3.54
ALogP
2
HBA
2
HBD
55.1
PSA (Ų)
0.83
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 C14H11F3N2O
MW 280.25
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.43

Activity Summary

IC50 1 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 1 IC50 = 29000.0 nM 4.54 Inhibition of COX1 18363350

Literature References

PubMed DOI Target Context # Activities
18363350 10.1021/jm701191z Prostaglandin G/H synthase 1 2
18363350 10.1021/jm701191z Prostaglandin G/H synthase 2 2

Data from ChEMBL 36 via Core Engine