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Compound Detail

CHEMBL1086857

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O=C(O)Cc1[nH]c(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1086857
Phase Preclinical
Structure Type MOL
InChI Key TYZQQACSZMJZRK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

422.4
MW (Da)
5.30
ALogP
2
HBA
2
HBD
66.0
PSA (Ų)
0.44
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 C24H17F3N2O2
MW 422.41
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.48

Activity Summary

IC50 1 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 5.04 5.04 9140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 IC50 = 9140.0 nM 5.04 Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells 20137942

Literature References

PubMed DOI Target Context # Activities
20137942 10.1016/j.bmcl.2010.01.092 Prostaglandin D2 receptor 2 3

Data from ChEMBL 36 via Core Engine