Compound Detail
CHEMBL31195
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Basic Information
| ChEMBL ID | CHEMBL31195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSELERFZQGXIMH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
179.2
MW (Da)
1.09
ALogP
3
HBA
3
HBD
66.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2095158 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL2094251 | Ki | 5.65 | 5.65 | 2250.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 5.07 | 5.07 | 8600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 | Ki | = | 15.0 | nM | 7.82 | Binding affinity towards alpha-2 adrenergic receptor in rat using [3H]rauwolscin... | 2864446 |
| Adrenergic receptor alpha-2 | Ki | = | 15.0 | nM | 7.82 | Binding affinity towards alpha 2 adrenergic receptor | 2879916 |
| Adrenergic receptor alpha-1 | Ki | = | 2250.0 | nM | 5.65 | Binding affinity towards alpha 1 adrenergic receptor | 2879916 |
| Adrenergic receptor alpha-1 | Ki | = | 8600.0 | nM | 5.07 | Binding affinity against alpha-1 adrenergic receptor in rat using [3H]prazosin a... | 2864446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2879916 | 10.1021/jm00384a030 | Adrenergic receptor alpha-1 | 4 |
| 2879916 | 10.1021/jm00384a030 | Adrenergic receptor alpha-2 | 4 |
| 2879916 | 10.1021/jm00384a030 | Unchecked | 2 |
| 2879916 | 10.1021/jm00384a030 | Adrenergic receptor alpha | 2 |
| 2864446 | 10.1021/jm00148a005 | Adrenergic receptor alpha-1 | 1 |
| 2864446 | 10.1021/jm00148a005 | Adrenergic receptor alpha-2 | 1 |
| 2864446 | 10.1021/jm00148a005 | Adrenergic receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine