Compound Detail
CHEMBL2115538
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COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL2115538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWEDYSHJZDVMLN-NDEPHWFRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
1
Known Names
Molecular Properties
563.7
MW (Da)
3.34
ALogP
9
HBA
2
HBD
126.3
PSA (Ų)
0.19
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 7.44 | 7.44 | 36.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.47 | 6.47 | 338.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 | Ki | = | 36.0 | nM | 7.44 | Alpha-1 adrenergic receptor binding affinity was evaluated by its ability to dis... | - |
| Unchecked | Ki | = | 338.0 | nM | 6.47 | [Ca2+] channel binding affinity was evaluated by its ability to displace [3H]-PN... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)81229-4 | Unchecked | 1 |
| - | 10.1016/S0960-894X(01)81229-4 | Adrenergic receptor alpha-1 | 1 |
| - | 10.1016/S0960-894X(01)81229-4 | Rattus norvegicus | 1 |
| - | 10.1016/S0960-894X(01)81229-4 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine