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Compound Detail

CHEMBL2181748

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Cc1c(CC(=O)O)cc2ccc(F)cc2c1Oc1ncc(S(C)(=O)=O)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181748
Phase Preclinical
Structure Type MOL
InChI Key WVYRHNMFOXUGGH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

468.3
MW (Da)
4.27
ALogP
5
HBA
1
HBD
93.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15BrFNO5S
MW 468.30
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.93

Activity Summary

IC50 1 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 10.7 10.7 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 IC50 = 0.02 nM 10.7 Inhibition of CRTH2 22224640

Literature References

PubMed DOI Target Context # Activities
22224640 10.1021/jm2013997 Prostaglandin D2 receptor 2 1

Data from ChEMBL 36 via Core Engine