Compound Detail
CHEMBL317090
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CC(=O)OC[n+]1cccc([C@H]2SCc3c(C(=O)c4cn(C(=O)N(C)C)c5cc(-c6ccc(F)cc6)ccc45)ccn32)c1.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL317090 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKIONDJYXPXFFL-JSSVAETHSA-M |
| Parent Compound | CHEMBL1183764 |
| Active Moiety | CHEMBL1183764 |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
583.7
MW (Da)
5.61
ALogP
7
HBA
0
HBD
77.4
PSA (Ų)
0.15
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Platelet-activating factor receptor CHEMBL250 | Ki | 9.01 | 9.01 | 1.0 | 1 |
| Platelet-activating factor receptor CHEMBL5136 | Ki | 8.42 | 8.42 | 3.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 46.0 | % | Rattus norvegicus |
| F | 36.0 | % | Primates |
| T1/2 | 9.0 | hr | - |
| T1/2 | 0.04333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Platelet-activating factor receptor | Ki | = | 0.98 | nM | 9.01 | The compound was evaluated for its binding affinity against PAF receptor in huma... | 9438024 |
| Platelet-activating factor receptor | Ki | = | 3.8 | nM | 8.42 | The compound was evaluated for its binding affinity against PAF receptor in rabb... | 9438024 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9438024 | 10.1021/jm970389+ | ADMET | 3 |
| 9438024 | 10.1021/jm970389+ | Platelet-activating factor receptor | 2 |
| 9438024 | 10.1021/jm970389+ | Rattus norvegicus | 2 |
| 9438024 | 10.1021/jm970389+ | Cavia porcellus | 2 |
| 7799395 | 10.1021/jm00052a001 | ADMET | 1 |
| 7799395 | 10.1021/jm00052a001 | Homo sapiens | 1 |
| - | 10.1016/0960-894X(95)00511-Q | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine