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Compound Detail

CHEMBL405474

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Brc1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL405474
Phase Preclinical
Structure Type MOL
InChI Key HHXVSAUGIJTHMT-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

373.2
MW (Da)
6.30
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.34
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 C21H13BrN2
MW 373.25
Aromatic Rings 5
Heavy Atoms 24
NP-Likeness -0.39

Activity Summary

IC50 3 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.29 7.29 51.0 1
A549
CHEMBL392
 IC50 5.8 5.285 1600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 51.0 nM 7.29 Inhibition of human recombinant mPGES1 18029174
A549 IC50 = 1600.0 nM 5.8 Inhibition of IL-1-beta-stimulated PGE2 production in human A549 cells in presen... 18029174
A549 IC50 = 17100.0 nM 4.77 Inhibition of IL-1-beta-stimulated PGF2alpha production in human A549 cells in p... 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