Compound Detail
CHEMBL1915669
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CN1C[C@@H](COc2ccc(C(=O)n3ccc4c(CC(=O)O)cccc43)cc2)Oc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL1915669 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTHUBRJFQVQARS-NRFANRHFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
4.23
ALogP
6
HBA
1
HBD
81.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL3933 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
| Prostacyclin receptor CHEMBL1995 | Ki | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | Ki | = | 1700.0 | nM | 5.77 | Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20... | 21982795 |
| Prostacyclin receptor | Ki | = | 2500.0 | nM | 5.6 | Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO ... | 21982795 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21982795 | 10.1016/j.bmc.2011.08.065 | Prostaglandin D2 receptor | 2 |
| 21982795 | 10.1016/j.bmc.2011.08.065 | Prostacyclin receptor | 1 |
Data from ChEMBL 36 via Core Engine