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Compound Detail

CHEMBL593260

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COc1ccc(/C=C/C(=O)O)c(OCCC2(C)CCc3c(C)c(O)c(C)c(C)c3O2)c1

Basic Information

ChEMBL ID CHEMBL593260
Phase Preclinical
Structure Type MOL
InChI Key YQMZJMKFBPBGJZ-VQHVLOKHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
4.98
ALogP
5
HBA
2
HBD
85.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30O6
MW 426.51
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 1.08

Activity Summary

Ki 2 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP4 subtype
CHEMBL2489
Ki 6.04 6.04 920.0 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
Ki 5.17 5.17 6800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
19700331 10.1016/j.bmc.2009.08.007 Prostaglandin E2 receptor EP3 subtype 2
19700331 10.1016/j.bmc.2009.08.007 Prostaglandin E2 receptor EP4 subtype 1
19700331 10.1016/j.bmc.2009.08.007 Prostaglandin E2 receptor EP2 subtype 1
19700331 10.1016/j.bmc.2009.08.007 Prostaglandin E2 receptor EP1 subtype 1

Data from ChEMBL 36 via Core Engine