Compound Detail
CHEMBL313631
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Basic Information
| ChEMBL ID | CHEMBL313631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXPIBYSOCFGTHG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
175.2
MW (Da)
0.97
ALogP
3
HBA
0
HBD
28.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 8.11 | 8.11 | 7.8 | 1 |
| Neuronal acetylcholine receptor CHEMBL2094110 | Ki | 8.11 | 8.11 | 7.8 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.11 | 8.11 | 7.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor | Ki | = | 7.8 | nM | 8.11 | The binding affinity towards nicotinic acetylcholine receptor | 12361399 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 7.8 | nM | 8.11 | Affinity at alpha4-beta2 nACh receptors in rat brain (minus cerebellum) homogena... | 12639569 |
| Unchecked | Ki | = | 7.8 | nM | 8.11 | The compound was evaluated for its binding affinity towards nicotinic acetylchol... | 11128647 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12361399 | 10.1021/jm020188s | 5-hydroxytryptamine receptor 7 | 1 |
| 11128647 | 10.1016/s0960-894x(00)00541-2 | Mus musculus | 1 |
| 12639569 | 10.1016/s0960-894x(02)01031-4 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 12361399 | 10.1021/jm020188s | Mus musculus | 1 |
| 12361399 | 10.1021/jm020188s | Beta-2 adrenergic receptor | 1 |
| 12361399 | 10.1021/jm020188s | Beta-1 adrenergic receptor | 1 |
| 12361399 | 10.1021/jm020188s | Alpha-2C adrenergic receptor | 1 |
| 12361399 | 10.1021/jm020188s | Alpha-2B adrenergic receptor | 1 |
| 12361399 | 10.1021/jm020188s | Alpha-2A adrenergic receptor | 1 |
| 12361399 | 10.1021/jm020188s | Alpha-1B adrenergic receptor | 1 |
| 12361399 | 10.1021/jm020188s | Alpha-1A adrenergic receptor | 1 |
| 12361399 | 10.1021/jm020188s | Neuronal acetylcholine receptor | 1 |
| 12361399 | 10.1021/jm020188s | 5-hydroxytryptamine receptor 6 | 1 |
| 12361399 | 10.1021/jm020188s | 5-hydroxytryptamine receptor 5A | 1 |
| 12361399 | 10.1021/jm020188s | 5-hydroxytryptamine receptor 3A | 1 |
| 12361399 | 10.1021/jm020188s | 5-hydroxytryptamine receptor 2C | 1 |
| 12361399 | 10.1021/jm020188s | 5-hydroxytryptamine receptor 2A | 1 |
| 12361399 | 10.1021/jm020188s | 5-hydroxytryptamine receptor 1D | 1 |
| 12361399 | 10.1021/jm020188s | 5-hydroxytryptamine receptor 1B | 1 |
| 12361399 | 10.1021/jm020188s | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine