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Compound Detail

CHEMBL549663

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CCCCc1ccc(CN(Cc2ccccc2OCC(=O)O)S(C)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL549663
Phase Preclinical
Structure Type MOL
InChI Key VBBRFPKXFMMYOB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
3.45
ALogP
4
HBA
1
HBD
83.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27NO5S
MW 405.52
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.01

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 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP2 subtype IC50 = 3200.0 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