Compound Detail
CHEMBL154686
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COc1cc2nc(N3CCN(C(=O)C4COc5ccc(S(=O)(=O)N(C)C)cc5O4)CC3)nc(N)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL154686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQWKIFNDQZSGPU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
0.97
ALogP
11
HBA
1
HBD
149.7
PSA (Ų)
0.46
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 8.19 | 8.19 | 6.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 | Ki | = | 6.5 | nM | 8.19 | Compound was tested for its binding affinity for alpha-1 adrenergic receptor sit... | 2879919 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2879919 | 10.1021/jm00384a009 | Rattus norvegicus | 2 |
| 2879919 | 10.1021/jm00384a009 | Adrenergic receptor alpha-1 | 1 |
| 2879919 | 10.1021/jm00384a009 | Adrenergic receptor alpha-2 | 1 |
Data from ChEMBL 36 via Core Engine