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Compound Detail

CHEMBL234280

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COc1ccc(COc2ccc(Br)cc2C2=C(c3cccc(C(=O)O)c3)CCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL234280
Phase Preclinical
Structure Type MOL
InChI Key SQHGRAOBQJLAPK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

479.4
MW (Da)
6.83
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.40
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 C26H23BrO4
MW 479.37
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.27

Activity Summary

IC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP1 subtype
CHEMBL1811
 IC50 7.4 7.4 39.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP1 subtype IC50 = 39.81 nM 7.4 Inhibition of human EP1 receptor 17084082

Literature References

PubMed DOI Target Context # Activities
17084082 10.1016/j.bmcl.2006.10.041 Prostaglandin E2 receptor EP1 subtype 1
17084082 10.1016/j.bmcl.2006.10.041 Prostaglandin E2 receptor EP3 subtype 1

Data from ChEMBL 36 via Core Engine