Compound Detail
CHEMBL1076716
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CS(=O)(=O)c1ccc(N(c2ccccc2)c2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1
Basic Information
| ChEMBL ID | CHEMBL1076716 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPQSNFVAMFFBOP-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
5.45
ALogP
6
HBA
1
HBD
87.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 8.7 | 7.71 | 2.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | IC50 | = | 2.0 | nM | 8.7 | Antagonist activity at human CRTH2 receptor expressed in HEK385-7 cells assessed... | 20137942 |
| Prostaglandin D2 receptor 2 | IC50 | = | 190.0 | nM | 6.72 | 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