Compound Detail
CHEMBL12438
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CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1.[I-]
Basic Information
| ChEMBL ID | CHEMBL12438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJCDSMQCLUYGEM-SLLDEWIRSA-N |
| Parent Compound | CHEMBL1178067 |
| Active Moiety | CHEMBL1178067 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
616.9
MW (Da)
8.49
ALogP
5
HBA
1
HBD
88.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.25
Ki 1 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Platelet-activating factor receptor CHEMBL5136 | Ki | 8.37 | 8.37 | 4.3 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Platelet-activating factor receptor CHEMBL5136 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Platelet-activating factor receptor | Ki | = | 4.3 | nM | 8.37 | In vitro ability to displace [3H]PAF from PAF receptor in rabbit platelet membra... | - |
| Platelet-activating factor receptor | IC50 | = | 56.0 | nM | 7.25 | In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets | - |
| Cavia porcellus | IC50 | = | 56.0 | nM | 7.25 | In vivo inhibitory activity against platelet aggregation in guinea pigs | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00174-R | Mus musculus | 7 |
| - | 10.1016/0960-894X(95)00174-R | Cavia porcellus | 3 |
| - | 10.1016/0960-894X(95)00174-R | Platelet-activating factor receptor | 2 |
| - | 10.1016/0960-894X(95)00174-R | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine