Compound Detail
CHEMBL95837
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Basic Information
| ChEMBL ID | CHEMBL95837 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEKQKWJASIGWRI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
402.5
MW (Da)
1.04
ALogP
8
HBA
1
HBD
85.7
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 7.35 | 7.35 | 44.9 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | IC50 | 5.63 | 5.63 | 2330.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | IC50 | = | 44.9 | nM | 7.35 | Binding affinity towards 5-hydroxytryptamine 1A receptor using receptor binding ... | - |
| Adrenergic receptor alpha-2 | IC50 | = | 2330.0 | nM | 5.63 | Binding affinity towards Alpha-2 adrenergic receptor | - |
| Adrenergic receptor alpha-1 | IC50 | = | 19000.0 | nM | 4.72 | Binding affinity towards Alpha-1 adrenergic receptor | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)10089-0 | 5-hydroxytryptamine receptor 1A | 1 |
| - | 10.1016/S0960-894X(97)10089-0 | Adrenergic receptor alpha-1 | 1 |
| - | 10.1016/S0960-894X(97)10089-0 | Adrenergic receptor alpha-2 | 1 |
Data from ChEMBL 36 via Core Engine