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Compound Detail

CHEMBL559065

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CC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(=O)(=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL559065
Phase Preclinical
Structure Type MOL
InChI Key YUHXGDPKYPIVGM-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
5.39
ALogP
3
HBA
1
HBD
74.7
PSA (Ų)
0.46
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 C27H31NO4S
MW 465.62
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.05

Activity Summary

EC50 1 meas. best 9.7
IC50 1 meas. best 6.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP2 subtype
CHEMBL4909
 EC50 9.7 9.7 0.2 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL4909
 IC50 6.56 6.56 278.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP2 subtype EC50 = 0.2 nM 9.7 Agonist activity against rat EP2 receptor expressed in HEK293 cells assessed as ... 19250823
Prostaglandin E2 receptor EP2 subtype IC50 = 278.0 nM 6.56 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