Compound Detail
CHEMBL2431282
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Basic Information
| ChEMBL ID | CHEMBL2431282 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFKNRFTZWQGNTI-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
232.3
MW (Da)
2.41
ALogP
3
HBA
1
HBD
33.6
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.86
EC50 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.86 | 7.86 | 13.8 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | EC50 | 7.6 | 7.6 | 25.1 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 7.3 | 7.3 | 50.1 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 6.83 | 6.83 | 147.9 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 6.27 | 6.27 | 537.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | EC50 | 5.3 | 5.3 | 5011.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 13.8 | nM | 7.86 | Binding affinity at human 5HT1A receptor | 24900763 |
| Alpha-2C adrenergic receptor | EC50 | = | 25.12 | nM | 7.6 | Agonist activity at human alpha2C AR | 24900763 |
| Alpha-2A adrenergic receptor | Ki | = | 50.12 | nM | 7.3 | Binding affinity at human alpha2A AR | 24900763 |
| Alpha-2C adrenergic receptor | Ki | = | 147.91 | nM | 6.83 | Binding affinity at human alpha2C AR | 24900763 |
| Alpha-2B adrenergic receptor | Ki | = | 537.03 | nM | 6.27 | Binding affinity at human alpha2B AR | 24900763 |
| Alpha-2B adrenergic receptor | EC50 | = | 5011.87 | nM | 5.3 | Agonist activity at human alpha2B AR | 24900763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900763 | 10.1021/ml400232p | Alpha-2C adrenergic receptor | 3 |
| 24900763 | 10.1021/ml400232p | Alpha-2B adrenergic receptor | 3 |
| 24900763 | 10.1021/ml400232p | 5-hydroxytryptamine receptor 1A | 3 |
| 24900763 | 10.1021/ml400232p | Alpha-2A adrenergic receptor | 2 |
| 24900763 | 10.1021/ml400232p | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine