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Compound Detail

CHEMBL270348

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O=c1[nH]ccc2c3[nH]c(-c4c(Cl)cccc4Cl)nc3c3ccc(F)cc3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270348
Phase Preclinical
Structure Type MOL
InChI Key FYEWWZOKNWKHAV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

398.2
MW (Da)
5.67
ALogP
2
HBA
2
HBD
61.5
PSA (Ų)
0.36
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 C20H10Cl2FN3O
MW 398.22
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -0.73

Activity Summary

IC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.0 7.0 100.0 1
A549
CHEMBL392
 IC50 5.01 5.01 9800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100.0 nM 7.0 Inhibition of human recombinant mPGES1 18029174
A549 IC50 = 9800.0 nM 5.01 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