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Compound Detail

CHEMBL407548

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O=c1[nH]ccc2c3[nH]c(-c4ccc(Cl)cc4)nc3c3ccc(F)cc3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL407548
Phase Preclinical
Structure Type MOL
InChI Key BFENOKRJCQHOIW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

363.8
MW (Da)
5.02
ALogP
2
HBA
2
HBD
61.5
PSA (Ų)
0.41
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 C20H11ClFN3O
MW 363.78
Aromatic Rings 5
Heavy Atoms 26
NP-Likeness -0.83

Activity Summary

IC50 2 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.39 6.39 410.0 1
A549
CHEMBL392
 IC50 6.09 6.09 820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 410.0 nM 6.39 Inhibition of human recombinant mPGES1 18029174
A549 IC50 = 820.0 nM 6.09 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 Unchecked 1
18029174 10.1016/j.bmcl.2007.10.033 A549 1

Data from ChEMBL 36 via Core Engine