Compound Detail
CHEMBL3085022
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Fc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3CCc2c[nH]c3ccccc23)c2ccc(F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3085022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHZPWPNEOYJJHE-UQWUFBTJSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
6.79
ALogP
2
HBA
1
HBD
28.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.54 | 7.445 | 29.2 | 2 |
| Muscarinic acetylcholine receptor M1 CHEMBL276 | Ki | 5.48 | 5.48 | 3280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 29.2 | nM | 7.54 | Displacement of [3H]WIN-from DAT in rat brain membrane | 16213721 |
| Sodium-dependent dopamine transporter | Ki | = | 44.6 | nM | 7.35 | Displacement of [3H]WIN-35428 from the dopamine transporter in rat caudate putam... | 10737741 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 3280.0 | nM | 5.48 | Compound is tested for displacement of [3H]pirenzepine at Metabotropic glutamate... | 10737741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10737741 | 10.1021/jm990265s | Sodium-dependent dopamine transporter | 1 |
| 10737741 | 10.1021/jm990265s | Muscarinic acetylcholine receptor M1 | 1 |
| 16213721 | 10.1016/j.bmcl.2005.08.111 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine