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Compound Detail

CHEMBL408218

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N#Cc1cccc(C#N)c1-c1nc2c3ccccc3c3ccccc3c2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL408218
Phase Preclinical
Structure Type MOL
InChI Key GWGRSXHVQFNJRE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
5.28
ALogP
3
HBA
1
HBD
76.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H12N4
MW 344.38
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -0.51

Activity Summary

IC50 2 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.05 8.05 9.0 1
A549
CHEMBL392
 IC50 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 9.0 nM 8.05 Inhibition of human recombinant mPGES1 18029174
A549 IC50 = 330.0 nM 6.48 Inhibition of IL-1-beta-stimulated PGE2 production in human A549 cells in presen... 18029174

Literature References

PubMed DOI Target Context # Activities
18029174 10.1016/j.bmcl.2007.10.033 A549 2
18029174 10.1016/j.bmcl.2007.10.033 Unchecked 1

Data from ChEMBL 36 via Core Engine