Compound Detail
CHEMBL113133
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CCCCCCCCCCCCCCCCCNC(=O)OCC[S+]([O-])CCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O.[I-]
Basic Information
| ChEMBL ID | CHEMBL113133 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIMYEDLKHNVXAD-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1180085 |
| Active Moiety | CHEMBL1180085 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
624.9
MW (Da)
6.83
ALogP
6
HBA
1
HBD
111.9
PSA (Ų)
0.07
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oryctolagus cuniculus CHEMBL374 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oryctolagus cuniculus | IC50 | = | 27.0 | nM | 7.57 | In vitro inhibition of platelet aggregation (rabbit) induced by PAF | 1956051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1956051 | 10.1021/jm00115a025 | Oryctolagus cuniculus | 1 |
| 1956051 | 10.1021/jm00115a025 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine