Compound Detail
CHEMBL60452
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Cc1ccc(C2(c3ccc(C)cc3)CC(=S)N(CCCN3CCC(C#N)(c4ccccc4Cl)CC3)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL60452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEMRAOUETYELPW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
556.2
MW (Da)
6.75
ALogP
4
HBA
0
HBD
47.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 220.0 | nM | 6.66 | In vitro binding affinity towards cloned human Alpha-1A adrenergic receptor | 11459670 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11459670 | 10.1016/s0960-894x(01)00320-1 | Alpha-1A adrenergic receptor | 1 |
| 11459670 | 10.1016/s0960-894x(01)00320-1 | Alpha-1B adrenergic receptor | 1 |
| 11459670 | 10.1016/s0960-894x(01)00320-1 | Alpha-1D adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine