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Compound Detail

CHEMBL3930718

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CC(C)(C)c1ccc([C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)cc1

Basic Information

ChEMBL ID CHEMBL3930718
Phase Preclinical
Structure Type MOL
InChI Key NQRVJJNFNBPWHN-FBBABVLZSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

360.5
MW (Da)
4.44
ALogP
3
HBA
2
HBD
74.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H32O4
MW 360.49
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.70

Activity Summary

EC50 3 meas. best 6.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
EC50 6.99 6.99 102.0 1
Prostaglandin E2 receptor EP3 subtype
CHEMBL3710
EC50 5.47 5.47 3390.0 1
Thromboxane A2 receptor
CHEMBL2069
EC50 5.37 5.37 4273.0 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine