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Compound Detail

CHEMBL466101

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O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(F)cc2F)n1.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL466101
Phase Preclinical
Structure Type MOL
InChI Key XGSUHNAUHOKJCG-UHFFFAOYSA-M
Parent Compound CHEMBL1207965
Active Moiety CHEMBL1207965
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

389.8
MW (Da)
4.88
ALogP
3
HBA
1
HBD
59.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13ClF2NNaO3
MW 411.77
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.39

Activity Summary

IC50 1 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP1 subtype
CHEMBL1811
 IC50 7.6 7.6 25.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP1 subtype IC50 = 25.12 nM 7.6 Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO cells 19332369

Literature References

PubMed DOI Target Context # Activities
19332369 10.1016/j.bmcl.2009.02.112 Prostaglandin E2 receptor EP1 subtype 1

Data from ChEMBL 36 via Core Engine