Compound Detail
CHEMBL2431280
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Basic Information
| ChEMBL ID | CHEMBL2431280 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFZSEYPHJYDMAZ-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
232.3
MW (Da)
1.61
ALogP
4
HBA
1
HBD
42.9
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.1
EC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.1 | 7.1 | 79.4 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 6.5 | 6.5 | 316.2 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 6.1 | 6.1 | 794.3 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 6.1 | 6.1 | 794.3 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | EC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | EC50 | 5.5 | 5.5 | 3162.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 79.43 | nM | 7.1 | Binding affinity at human 5HT1A receptor | 24900763 |
| Alpha-2A adrenergic receptor | Ki | = | 316.23 | nM | 6.5 | Binding affinity at human alpha2A AR | 24900763 |
| Alpha-2C adrenergic receptor | Ki | = | 794.33 | nM | 6.1 | Binding affinity at human alpha2C AR | 24900763 |
| Alpha-2B adrenergic receptor | Ki | = | 794.33 | nM | 6.1 | Binding affinity at human alpha2B AR | 24900763 |
| Alpha-2C adrenergic receptor | EC50 | = | 1000.0 | nM | 6.0 | Agonist activity at human alpha2C AR | 24900763 |
| Alpha-2B adrenergic receptor | EC50 | = | 3162.28 | nM | 5.5 | 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 |
| 24900763 | 10.1021/ml400232p | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine