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Compound Detail

CHEMBL3960352

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CC(C)(C)c1ccc([C@H]2CCC(=O)[C@@H]2C/C=C\CCCC(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3960352
Phase Preclinical
Structure Type MOL
InChI Key YDUYNWXYEKEJAP-GZUQHIBUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

342.5
MW (Da)
5.25
ALogP
2
HBA
1
HBD
54.4
PSA (Ų)
0.54
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 C22H30O3
MW 342.48
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.93

Activity Summary

EC50 1 meas. best 5.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 EC50 5.98 5.98 1050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP2 subtype EC50 = 1050.0 nM 5.98 Agonist activity at human recombinant EP2 receptor expressed in HEK293 cells ass... -

Data from ChEMBL 36 via Core Engine