Compound Detail
CHEMBL3084898
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Basic Information
| ChEMBL ID | CHEMBL3084898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMUSLRLIVUOUJJ-MIEMORFWSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
335.5
MW (Da)
4.98
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.9
IC50 2 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 CHEMBL276 | Ki | 7.9 | 7.9 | 12.6 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 6.28 | 6.28 | 520.0 | 2 |
| Muscarinic acetylcholine receptor M2 CHEMBL309 | Ki | 6.15 | 6.15 | 703.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 6.01 | 6.01 | 984.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 | Ki | = | 12.6 | nM | 7.9 | Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement. | 7562926 |
| Sodium-dependent dopamine transporter | Ki | = | 520.0 | nM | 6.28 | Displacement of [3H]WIN-35428 binding to the dopamine transporter in rat caudate... | 10479283 |
| Sodium-dependent dopamine transporter | Ki | = | 520.0 | nM | 6.28 | Affinity for rat dopamine transporter using [3H]WIN-35428 displacement. | 7562926 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 703.0 | nM | 6.15 | Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement. | 7562926 |
| Sodium-dependent dopamine transporter | IC50 | = | 984.0 | nM | 6.01 | Inhibition of [3H]dopamine uptake in rat caudate putamen tissue. | 10479283 |
| Sodium-dependent dopamine transporter | IC50 | = | 984.0 | nM | 6.01 | 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