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Compound Detail

CHEMBL1087622

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CC(c1ccccc1)(c1ccccc1)c1nc(-c2ccc(F)cc2)c(CC(=O)O)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1087622
Phase Preclinical
Structure Type MOL
InChI Key NKUNQYZWFFFZEA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
5.93
ALogP
3
HBA
1
HBD
50.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20FNO2S
MW 417.50
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.76

Activity Summary

IC50 2 meas. best 10.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 10.07 9.085 0.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 IC50 = 0.085 nM 10.07 Antagonist activity at human CRTH2 receptor expressed in HEK385-7 cells assessed... 20137942
Prostaglandin D2 receptor 2 IC50 = 7.9 nM 8.1 Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells 20137942

Literature References

PubMed DOI Target Context # Activities
20137942 10.1016/j.bmcl.2010.01.092 Prostaglandin D2 receptor 2 3

Data from ChEMBL 36 via Core Engine