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Compound Detail

CHEMBL562825

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CCCCc1ccc(CN(CCCOc2cccc(C(=O)O)c2)S(C)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL562825
Phase Preclinical
Structure Type MOL
InChI Key SCRPHQKECRGPDJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
3.96
ALogP
4
HBA
1
HBD
83.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29NO5S
MW 419.54
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.00

Activity Summary

IC50 1 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP2 subtype
CHEMBL4909
 IC50 5.5 5.5 3127.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP2 subtype IC50 = 3127.0 nM 5.5 Inhibition of rat EP2 receptor expressed in HEK293 cells 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