Compound Detail
CHEMBL1813277
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Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1F
Basic Information
| ChEMBL ID | CHEMBL1813277 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFWADSJIODONAN-IBGZPJMESA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
506.5
MW (Da)
4.82
ALogP
6
HBA
1
HBD
81.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.42
IC50 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL3933 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Prostaglandin D2 receptor CHEMBL3933 | Ki | 8.42 | 8.42 | 3.8 | 1 |
| Prostacyclin receptor CHEMBL1995 | Ki | 6.5 | 6.5 | 320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | IC50 | = | 0.7 | nM | 9.15 | Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhi... | 21737285 |
| Prostaglandin D2 receptor | Ki | = | 3.8 | nM | 8.42 | Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20... | 21737285 |
| Prostacyclin receptor | Ki | = | 320.0 | nM | 6.5 | Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells afte... | 21737285 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21737285 | 10.1016/j.bmc.2011.06.014 | Prostaglandin D2 receptor | 2 |
| 21737285 | 10.1016/j.bmc.2011.06.014 | Prostacyclin receptor | 1 |
Data from ChEMBL 36 via Core Engine