Compound Detail
CHEMBL1813272
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COc1cc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)ccc1OC[C@@H]1CN(C)c2ccccc2O1
Basic Information
| ChEMBL ID | CHEMBL1813272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBVBYVCSLLQMCH-FQEVSTJZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
4.55
ALogP
7
HBA
1
HBD
90.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL3933 | Ki | 6.47 | 6.47 | 340.0 | 1 |
| Prostacyclin receptor CHEMBL1995 | Ki | 6.37 | 6.37 | 430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | Ki | = | 340.0 | nM | 6.47 | Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20... | 21737285 |
| Prostacyclin receptor | Ki | = | 430.0 | nM | 6.37 | 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