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Compound Detail

CHEMBL214668

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O=C(O)COc1ccc(-c2cc(F)cc(F)c2)cc1C(=O)c1cnn(-c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL214668
Phase Preclinical
Structure Type MOL
InChI Key YJNAKVPVZRVYIY-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

434.4
MW (Da)
4.51
ALogP
5
HBA
1
HBD
81.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H16F2N2O4
MW 434.40
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.47

Activity Summary

IC50 2 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 7.89 7.36 13.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 IC50 = 13.0 nM 7.89 Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells 17154491
Prostaglandin D2 receptor 2 IC50 = 147.0 nM 6.83 Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induce... 17154491

Literature References

PubMed DOI Target Context # Activities
17154491 10.1021/jm060657g Prostaglandin D2 receptor 2 2

Data from ChEMBL 36 via Core Engine