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Compound Detail

CHEMBL388294

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Cc1c(N)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccccc2)cc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL388294
Phase Preclinical
Structure Type MOL
InChI Key MBSGOVKXHJOQBM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

491.4
MW (Da)
6.38
ALogP
4
HBA
2
HBD
77.5
PSA (Ų)
0.31
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 C26H23BrN2O3
MW 491.39
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.77

Activity Summary

IC50 1 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP1 subtype
CHEMBL1811
 IC50 8.5 8.5 3.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP1 subtype IC50 = 3.162 nM 8.5 Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 ... 17175160

Literature References

PubMed DOI Target Context # Activities
17175160 10.1016/j.bmcl.2006.11.059 Prostaglandin E2 receptor EP1 subtype 1

Data from ChEMBL 36 via Core Engine