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Compound Detail

CHEMBL255928

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CC(C)Cc1cn(-c2cccc(C(=O)[O-])c2)c2cc(Cl)ccc12.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL255928
Phase Preclinical
Structure Type MOL
InChI Key DQBZKYNXCPDOOQ-UHFFFAOYSA-M
Parent Compound CHEMBL1206270
Active Moiety CHEMBL1206270
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

327.8
MW (Da)
5.18
ALogP
2
HBA
1
HBD
42.2
PSA (Ų)
0.72
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17ClNNaO2
MW 349.79
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP1 subtype
CHEMBL1811
 IC50 6.2 6.2 631.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP1 subtype IC50 = 630.96 nM 6.2 Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells 18378447

Literature References

PubMed DOI Target Context # Activities
18378447 10.1016/j.bmcl.2008.03.018 Prostaglandin E2 receptor EP1 subtype 1

Data from ChEMBL 36 via Core Engine