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Compound Detail

CHEMBL377034

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COc1ccc(COc2ccc(Br)cc2-c2ccc(C)n2-c2cccc(C(=O)O)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL377034
Phase Preclinical
Structure Type MOL
InChI Key QXVKKESHCKXFBQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

492.4
MW (Da)
6.50
ALogP
4
HBA
1
HBD
60.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22BrNO4
MW 492.37
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.93

Activity Summary

IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP1 subtype
CHEMBL1811
 IC50 7.3 7.3 50.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP1 subtype IC50 = 50.12 nM 7.3 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