Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL29697

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=[N+]([O-])c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29697
Phase Preclinical
Structure Type MOL
InChI Key KFMKDAFANAIVEZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

351.3
MW (Da)
4.61
ALogP
4
HBA
0
HBD
61.0
PSA (Ų)
0.39
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 C16H9F4N3O2
MW 351.26
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.69

Activity Summary

IC50 1 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 5.76 5.76 1750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 1 IC50 = 1750.0 nM 5.76 In vitro inhibitory concentration required to block recombinant human prostaglan... 9135032

Literature References

PubMed DOI Target Context # Activities
9135032 10.1021/jm960803q Prostaglandin G/H synthase 1 1
9135032 10.1021/jm960803q Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine