Compound Detail
CHEMBL113603
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CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(Cc1cccc[n+]1CC)C(C)=O)OC.[I-]
Basic Information
| ChEMBL ID | CHEMBL113603 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGYVOCBIFZUVGI-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1180101 |
| Active Moiety | CHEMBL1180101 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
606.9
MW (Da)
7.48
ALogP
6
HBA
1
HBD
98.0
PSA (Ų)
0.09
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oryctolagus cuniculus CHEMBL374 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Platelet-activating factor receptor CHEMBL5136 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oryctolagus cuniculus | IC50 | = | 11.0 | nM | 7.96 | In vitro inhibition of platelet aggregation (rabbit) induced by PAF | 1956051 |
| Platelet-activating factor receptor | IC50 | = | 11.0 | nM | 7.96 | Inhibitory activity expressed as the concentration required to inhibit platelet-... | 1992139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1992139 | 10.1021/jm00105a058 | Platelet-activating factor receptor | 2 |
| 1956051 | 10.1021/jm00115a025 | Oryctolagus cuniculus | 1 |
| 1956051 | 10.1021/jm00115a025 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine