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Compound Detail

CHEMBL209685

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Cc1ccc(COc2ccc(Br)cc2-c2ccc(C)n2-c2cccc(C(=O)O)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL209685
Phase Preclinical
Structure Type MOL
InChI Key WJACSLBGEGHLDU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

476.4
MW (Da)
6.80
ALogP
3
HBA
1
HBD
51.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22BrNO3
MW 476.37
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP1 subtype
CHEMBL1811
 IC50 8.6 8.6 2.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP1 subtype IC50 = 2.512 nM 8.6 Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells 16697196

Literature References

PubMed DOI Target Context # Activities
16697196 10.1016/j.bmcl.2006.04.073 Prostaglandin E2 receptor EP1 subtype 1

Data from ChEMBL 36 via Core Engine