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Compound Detail

CHEMBL3896863

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O=C(O)CCC/C=C\C[C@H]1C(=O)CC[C@@H]1c1ccc(C(O)C2CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3896863
Phase Preclinical
Structure Type MOL
InChI Key HABFHEFWYGIYLQ-HHKNEHTHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
5.56
ALogP
3
HBA
2
HBD
74.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34O4
MW 398.54
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 1.00

Activity Summary

EC50 1 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 EC50 5.68 5.68 2101.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP2 subtype EC50 = 2101.0 nM 5.68 Agonist activity at human recombinant EP2 receptor expressed in HEK293 cells ass... -

Data from ChEMBL 36 via Core Engine