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Compound Detail

CHEMBL254377

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COc1ccc2c(c1)c(CCNC(=O)c1ccc(Cl)cc1)c(C)n2Cc1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL254377
Phase Preclinical
Structure Type MOL
InChI Key MQQQZZQXRFMAFM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

511.9
MW (Da)
6.40
ALogP
3
HBA
1
HBD
43.3
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24BrClN2O2
MW 511.85
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.22

Activity Summary

IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 50.0 nM 7.3 Inhibition of COX2 17341061

Literature References

PubMed DOI Target Context # Activities
17341061 10.1021/jm0613166 Prostaglandin G/H synthase 2 1
17341061 10.1021/jm0613166 Prostaglandin G/H synthase 1 1

Data from ChEMBL 36 via Core Engine