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Compound Detail

CHEMBL1778632

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CN(c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(Cl)c1)S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1778632
Phase Preclinical
Structure Type MOL
InChI Key USPKBVJAPGRDPR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

437.8
MW (Da)
3.89
ALogP
4
HBA
1
HBD
83.9
PSA (Ų)
0.74
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 C17H15ClF3NO5S
MW 437.82
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.35

Activity Summary

IC50 1 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 10.0 10.0 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 IC50 = 0.1 nM 10.0 Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay 21592791

Literature References

PubMed DOI Target Context # Activities
21592791 10.1016/j.bmcl.2011.04.101 Prostaglandin D2 receptor 2 2

Data from ChEMBL 36 via Core Engine