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

CHEMBL270095

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
Brc1cccc(Br)c1-c1nc2c3ccccc3c3ccccc3c2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270095
Phase Preclinical
Structure Type MOL
InChI Key LSWQZCHGFUVGHM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

452.1
MW (Da)
7.06
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.27
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 C21H12Br2N2
MW 452.15
Aromatic Rings 5
Heavy Atoms 25
NP-Likeness -0.29

Activity Summary

IC50 2 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.35 7.35 45.0 1
A549
CHEMBL392
 IC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 45.0 nM 7.35 Inhibition of human recombinant mPGES1 18029174
A549 IC50 = 2700.0 nM 5.57 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