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Compound Detail

CHEMBL4466523

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O=C(O)CNc1cccc(CN(Cc2ccc(C3CCCCC3)cc2)S(=O)(=O)c2cccnc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4466523
Phase Preclinical
Structure Type MOL
InChI Key YWGMTVAEYSBDJH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

494.6
MW (Da)
4.41
ALogP
6
HBA
2
HBD
112.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N4O4S
MW 494.62
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.37

Activity Summary

EC50 1 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 EC50 7.54 7.54 29.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP2 subtype EC50 = 29.0 nM 7.54 Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells ass... 29995405

Literature References

PubMed DOI Target Context # Activities
29995405 10.1021/acs.jmedchem.8b00808 Prostaglandin E2 receptor EP2 subtype 1

Data from ChEMBL 36 via Core Engine