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Compound Detail

CHEMBL1644215

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COc1nc(NCC(F)(F)c2ccccc2)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1644215
Phase Preclinical
Structure Type MOL
InChI Key MUJSAJMEUKIZNS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

427.4
MW (Da)
4.72
ALogP
5
HBA
2
HBD
84.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23F2N3O3
MW 427.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.89

Activity Summary

IC50 1 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor
CHEMBL4427
 IC50 7.42 7.42 38.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor IC50 = 38.02 nM 7.42 Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed ... 21147533

Literature References

PubMed DOI Target Context # Activities
21147533 10.1016/j.bmcl.2010.11.071 Prostaglandin D2 receptor 1

Data from ChEMBL 36 via Core Engine