Compound Detail
CHEMBL3084866
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Basic Information
| ChEMBL ID | CHEMBL3084866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGNVGOLMZFBAMQ-NRZGAFLLSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
363.6
MW (Da)
5.72
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.69
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.27
IC50 2 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL309 | Ki | 7.27 | 7.27 | 54.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL276 | Ki | 6.83 | 6.83 | 148.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 5.72 | 5.72 | 1918.0 | 2 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 5.35 | 5.35 | 4456.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Ki | = | 54.0 | nM | 7.27 | Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement. | 7562926 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 148.0 | nM | 6.83 | Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement. | 7562926 |
| Sodium-dependent dopamine transporter | Ki | = | 1920.0 | nM | 5.72 | Displacement of [3H]WIN-35428 binding to the dopamine transporter in rat caudate... | 10479283 |
| Sodium-dependent dopamine transporter | Ki | = | 1918.0 | nM | 5.72 | Affinity for rat dopamine transporter using [3H]WIN-35428 displacement. | 7562926 |
| Sodium-dependent dopamine transporter | IC50 | = | 4460.0 | nM | 5.35 | Inhibition of [3H]dopamine uptake in rat caudate putamen tissue. | 10479283 |
| Sodium-dependent dopamine transporter | IC50 | = | 4456.0 | nM | 5.35 | Inhibition of [3H]dopamine uptake in rat caudate putamen. | 7562926 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479283 | 10.1021/jm980701v | Sodium-dependent dopamine transporter | 2 |
| 7562926 | 10.1021/jm00020a006 | Sodium-dependent dopamine transporter | 2 |
| 7562926 | 10.1021/jm00020a006 | Norepinephrine transporter | 1 |
| 7562926 | 10.1021/jm00020a006 | Sodium-dependent serotonin transporter | 1 |
| 7562926 | 10.1021/jm00020a006 | Muscarinic acetylcholine receptor M1 | 1 |
| 7562926 | 10.1021/jm00020a006 | Muscarinic acetylcholine receptor M2 | 1 |
Data from ChEMBL 36 via Core Engine