Compound Detail
CHEMBL52739
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COc1ccccc1CNCCCCCCCCCCCCN(C)CCSSCCN(C)CCCCCCCCCCCCNCc1ccccc1OC
Basic Information
| ChEMBL ID | CHEMBL52739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJLLHLQUTSFJHZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
787.3
MW (Da)
11.63
ALogP
8
HBA
2
HBD
49.0
PSA (Ų)
0.05
QED
2
Ro5 Violations
39
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 4.33 | 4.33 | 46900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 46900.0 | nM | 4.33 | Alpha-1-adrenoceptor blocking activity by antagonism of (-)-norepinephrine induc... | 2900899 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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