Compound Detail
CHEMBL13917
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Basic Information
| ChEMBL ID | CHEMBL13917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJTFLBJQHBFQAF-UHFFFAOYSA-N |
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
218.3
MW (Da)
2.02
ALogP
3
HBA
1
HBD
33.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.25
EC50 2 meas. best 6.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.25 | 8.25 | 5.6 | 1 |
| Nischarin CHEMBL3923 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 7.31 | 7.31 | 49.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.1 | 7.1 | 79.4 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | EC50 | 6.81 | 6.81 | 154.9 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 6.31 | 6.31 | 489.8 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 6.26 | 6.26 | 549.5 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | EC50 | 5.6 | 5.6 | 2511.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 5.623 | nM | 8.25 | Binding affinity to I2 imidazoline binding site in rat brain membrane | 24900763 |
| Nischarin | Ki | = | 6.31 | nM | 8.2 | Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relat... | 10737743 |
| Alpha-2A adrenergic receptor | Ki | = | 48.98 | nM | 7.31 | Binding affinity at human alpha2A AR | 24900763 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 79.43 | nM | 7.1 | Binding affinity at human 5HT1A receptor | 24900763 |
| Alpha-2C adrenergic receptor | EC50 | = | 154.88 | nM | 6.81 | Agonist activity at human alpha2C AR | 24900763 |
| Alpha-2C adrenergic receptor | Ki | = | 489.78 | nM | 6.31 | Binding affinity at human alpha2C AR | 24900763 |
| Alpha-2B adrenergic receptor | Ki | = | 549.54 | nM | 6.26 | Binding affinity at human alpha2B AR | 24900763 |
| Alpha-2B adrenergic receptor | EC50 | = | 2511.89 | nM | 5.6 | Agonist activity at human alpha2B AR | 24900763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900763 | 10.1021/ml400232p | 5-hydroxytryptamine receptor 1A | 2 |
| 24900763 | 10.1021/ml400232p | Alpha-2C adrenergic receptor | 2 |
| 24900763 | 10.1021/ml400232p | Alpha-2B adrenergic receptor | 2 |
| 24900763 | 10.1021/ml400232p | Alpha-2A adrenergic receptor | 2 |
| 10737743 | 10.1021/jm991124t | Nischarin | 1 |
| 24900763 | 10.1021/ml400232p | Mus musculus | 1 |
| 24900763 | 10.1021/ml400232p | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine