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Compound Detail

CHEMBL562291

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CCCCCC(=O)c1ccc(CN(CCCCCCC(=O)O)S(C)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL562291
Phase Preclinical
Structure Type MOL
InChI Key NMROFMQEMIWYTD-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

411.6
MW (Da)
4.25
ALogP
4
HBA
1
HBD
91.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H33NO5S
MW 411.56
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.58

Activity Summary

EC50 1 meas. best 6.05
IC50 1 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP2 subtype
CHEMBL4909
 IC50 6.2 6.2 636.0 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL4909
 EC50 6.05 6.05 887.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP2 subtype IC50 = 636.0 nM 6.2 Inhibition of rat EP2 receptor expressed in HEK293 cells 19250823
Prostaglandin E2 receptor EP2 subtype EC50 = 887.0 nM 6.05 Agonist activity against rat EP2 receptor expressed in HEK293 cells assessed as ... 19250823

Literature References

PubMed DOI Target Context # Activities
19250823 10.1016/j.bmcl.2009.01.059 Prostaglandin E2 receptor EP2 subtype 2
19250823 10.1016/j.bmcl.2009.01.059 Prostaglandin E2 receptor EP4 subtype 1

Data from ChEMBL 36 via Core Engine