Compound Detail
CHEMBL3084641
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C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.[I-]
Basic Information
| ChEMBL ID | CHEMBL3084641 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVLWORPSNMYKIE-QYESKELBSA-M |
| Parent Compound | CHEMBL3140090 |
| Active Moiety | CHEMBL3140090 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
4.84
ALogP
1
HBA
0
HBD
9.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 CHEMBL276 | Ki | 7.54 | 7.54 | 29.1 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 6.97 | 6.93 | 108.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 | Ki | = | 29.1 | nM | 7.54 | Binding affinity against Muscarinic acetylcholine receptor M1 sites of rat | 9435902 |
| Sodium-dependent dopamine transporter | Ki | = | 108.0 | nM | 6.97 | Displacement of [3H]WIN-35 428 from the dopamine transporter in rat caudate puta... | 9435902 |
| Sodium-dependent dopamine transporter | Ki | = | 130.0 | nM | 6.89 | In vitro inhibition of dopamine uptake in rat tissue, was determined using [3H]D... | 9435902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9435902 | 10.1021/jm970525a | Sodium-dependent dopamine transporter | 2 |
| 9435902 | 10.1021/jm970525a | Sodium-dependent noradrenaline transporter | 1 |
| 9435902 | 10.1021/jm970525a | Sodium-dependent serotonin transporter | 1 |
| 9435902 | 10.1021/jm970525a | Muscarinic acetylcholine receptor M1 | 1 |
| 19419864 | 10.1016/j.bmcl.2009.03.164 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine