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Compound Detail

CHEMBL592217

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N#Cc1ccc(-c2ccccc2Cc2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL592217
Phase Preclinical
Structure Type MOL
InChI Key WCTIFYXNSJWYEP-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
5.71
ALogP
4
HBA
1
HBD
74.0
PSA (Ų)
0.43
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 C25H17FN2O2S
MW 428.49
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.22

Activity Summary

IC50 2 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 6.77 6.745 170.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 IC50 = 170.0 nM 6.77 Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green mon... 20031403
Prostaglandin D2 receptor 2 IC50 = 190.0 nM 6.72 Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed... 20031403

Literature References

PubMed DOI Target Context # Activities
20031403 10.1016/j.bmcl.2009.12.008 Prostaglandin D2 receptor 2 3

Data from ChEMBL 36 via Core Engine