Compound Detail
CHEMBL1202698
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COc1ccccc1CNCCCCCCCCCCCCNCCSSCCNCCCCCCCCCCCCNCc1ccccc1OC.Cl.O
Basic Information
| ChEMBL ID | CHEMBL1202698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPPJTUOCMDJPSY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL55442 |
| Active Moiety | CHEMBL55442 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
759.3
MW (Da)
10.95
ALogP
8
HBA
4
HBD
66.6
PSA (Ų)
0.04
QED
2
Ro5 Violations
39
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.77 | 5.725 | 1700.0 | 2 |
| Rattus norvegicus CHEMBL376 | IC50 | 5.08 | 5.08 | 8230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of epinephrine induced human blood platelet aggregation | 2900899 |
| Unchecked | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of ADP induced human blood platelet aggregation | 2900899 |
| Rattus norvegicus | IC50 | = | 8230.0 | nM | 5.08 | Alpha-1-adrenoceptor blocking activity by antagonism of (-)-norepinephrine induc... | 2900899 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2900899 | 10.1021/jm00117a030 | Unchecked | 2 |
| 2900899 | 10.1021/jm00117a030 | Rattus norvegicus | 1 |
| 2900899 | 10.1021/jm00117a030 | Adrenergic receptor alpha-2 | 1 |
| 2900899 | 10.1021/jm00117a030 | Adrenergic receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine