Compound Detail
CHEMBL2431279
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Basic Information
| ChEMBL ID | CHEMBL2431279 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSQOPRCDYFOHET-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
255.1
MW (Da)
1.83
ALogP
3
HBA
1
HBD
33.6
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.9
EC50 2 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.9 | 7.9 | 12.6 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 7.02 | 7.02 | 95.5 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | EC50 | 7.01 | 7.01 | 97.7 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 6.4 | 6.4 | 398.1 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.25 | 6.25 | 562.3 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 6.21 | 6.21 | 616.6 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | EC50 | 5.9 | 5.9 | 1258.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 12.59 | nM | 7.9 | Binding affinity to I2 imidazoline binding site in rat brain membrane | 24900763 |
| Alpha-2A adrenergic receptor | Ki | = | 95.5 | nM | 7.02 | Binding affinity at human alpha2A AR | 24900763 |
| Alpha-2C adrenergic receptor | EC50 | = | 97.72 | nM | 7.01 | Agonist activity at human alpha2C AR | 24900763 |
| Alpha-2C adrenergic receptor | Ki | = | 398.11 | nM | 6.4 | Binding affinity at human alpha2C AR | 24900763 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 562.34 | nM | 6.25 | Binding affinity at human 5HT1A receptor | 24900763 |
| Alpha-2B adrenergic receptor | Ki | = | 616.6 | nM | 6.21 | Binding affinity at human alpha2B AR | 24900763 |
| Alpha-2B adrenergic receptor | EC50 | = | 1258.93 | nM | 5.9 | 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