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Compound Detail

CHEMBL4521659

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CC(C)(C)c1ccc(CN(Cc2csc(NCC(=O)O)n2)S(=O)(=O)c2cccnc2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4521659
Phase Preclinical
Structure Type MOL
InChI Key HDDCUHNRRSUCBH-UHFFFAOYSA-N
Parent Compound CHEMBL4597685
Active Moiety CHEMBL4597685
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
3.72
ALogP
7
HBA
2
HBD
112.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27ClN4O4S2
MW 511.07
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.98

Activity Summary

EC50 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 EC50 6.44 6.44 360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP2 subtype EC50 = 360.0 nM 6.44 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