Compound Detail
CHEMBL12067
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CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CCCCCC1.[I-]
Basic Information
| ChEMBL ID | CHEMBL12067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VIPKQPXATPXHAY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1178049 |
| Active Moiety | CHEMBL1178049 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
659.0
MW (Da)
9.81
ALogP
5
HBA
1
HBD
88.8
PSA (Ų)
0.07
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.44
Ki 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Platelet-activating factor receptor CHEMBL5136 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Platelet-activating factor receptor CHEMBL5136 | IC50 | 6.44 | 6.44 | 365.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Platelet-activating factor receptor | Ki | = | 110.0 | nM | 6.96 | Ability to displace [3H]PAF from its Platelet Activating Factor (PAF) receptor i... | - |
| Platelet-activating factor receptor | IC50 | = | 365.0 | nM | 6.44 | In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00173-Q | Platelet-activating factor receptor | 2 |
Data from ChEMBL 36 via Core Engine