Compound Detail
CHEMBL1950879
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CCCc1cc(-c2ccc(Oc3ccc(CC(=O)O)cc3OC)c(NS(=O)(=O)c3ccc(Cl)cc3Cl)c2)n[nH]1
Basic Information
| ChEMBL ID | CHEMBL1950879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJTJQXIBBHMOBJ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
590.5
MW (Da)
6.56
ALogP
6
HBA
3
HBD
130.6
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 8.7 | 8.4 | 2.0 | 2 |
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 8.4 | 7.87 | 4.0 | 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 | Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells by ... | 22264478 |
| Prostaglandin D2 receptor | IC50 | = | 4.0 | nM | 8.4 | Displacement of [3H]PGD2 from human DP receptor expressed in HEK293 cells by sci... | 22264478 |
| Prostaglandin D2 receptor 2 | IC50 | = | 8.0 | nM | 8.1 | Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells by ... | 22264478 |
| Prostaglandin D2 receptor | IC50 | = | 46.0 | nM | 7.34 | Displacement of [3H]PGD2 from human DP receptor expressed in HEK293 cells by sci... | 22264478 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22264478 | 10.1016/j.bmcl.2011.12.107 | Prostaglandin D2 receptor 2 | 3 |
| 22264478 | 10.1016/j.bmcl.2011.12.107 | Prostaglandin D2 receptor | 3 |
Data from ChEMBL 36 via Core Engine