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Compound Detail

CHEMBL4449855

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O=C(O)CNc1cccc(CN(Cc2ccc(-n3cncn3)cc2)S(=O)(=O)c2cccnc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4449855
Phase Preclinical
Structure Type MOL
InChI Key OKOOWXRYUXLLAM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

479.5
MW (Da)
1.94
ALogP
9
HBA
2
HBD
143.2
PSA (Ų)
0.35
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 C22H21N7O4S
MW 479.52
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -2.14

Activity Summary

EC50 1 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 EC50 7.37 7.37 43.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP2 subtype EC50 = 43.0 nM 7.37 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