Compound Detail
CHEMBL25121
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CCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)/C(=C(\O)OC)C(C)=N1
Basic Information
| ChEMBL ID | CHEMBL25121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWEAVTKRDHFTIH-WIKZRCHHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
622.8
MW (Da)
6.82
ALogP
7
HBA
2
HBD
117.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 9.18 | 9.18 | 0.7 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.83 | 6.83 | 147.9 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.69 | 6.69 | 204.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 0.6607 | nM | 9.18 | Binding affinity was tested on human Alpha-1A adrenergic receptor | 9135028 |
| Alpha-1B adrenergic receptor | Ki | = | 147.91 | nM | 6.83 | Binding affinity was tested on human Alpha-1B adrenergic receptor | 9135028 |
| Alpha-1D adrenergic receptor | Ki | = | 204.17 | nM | 6.69 | Binding affinity was tested on human Alpha-1D adrenergic receptor | 9135028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9135028 | 10.1021/jm960697s | Alpha-1A adrenergic receptor | 1 |
| 9135028 | 10.1021/jm960697s | Alpha-1B adrenergic receptor | 1 |
| 9135028 | 10.1021/jm960697s | Alpha-1D adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine