Compound Detail
CHEMBL3084607
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CCCCc1cccc(N2[C@@H]3CC[C@H]2C[C@H](OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C3)c1.Cl
Basic Information
| ChEMBL ID | CHEMBL3084607 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIARJHDAUYKSFS-IIUCYCAZSA-N |
| Parent Compound | CHEMBL3139423 |
| Active Moiety | CHEMBL3139423 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
494.5
MW (Da)
8.64
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.07 | 7.07 | 85.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.18 | 6.18 | 659.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL276 | Ki | 5.43 | 5.43 | 3730.0 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 5.3 | 5.3 | 4950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 85.0 | nM | 7.07 | Binding affinity for dopamine transporter was determined in vitro in rat brain u... | 11170654 |
| Sodium-dependent serotonin transporter | Ki | = | 659.0 | nM | 6.18 | Binding affinity for serotonin transporter was determined in vitro in rat brain ... | 11170654 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 3730.0 | nM | 5.43 | Binding affinity for muscarinic m1 receptor was determined in vitro in rat brain... | 11170654 |
| Norepinephrine transporter | Ki | = | 4950.0 | nM | 5.3 | Binding affinity for norepinephrine transporter in rat brain using [3H]-nisoxati... | 11170654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11170654 | 10.1021/jm000417f | Sodium-dependent dopamine transporter | 1 |
| 11170654 | 10.1021/jm000417f | Sodium-dependent serotonin transporter | 1 |
| 11170654 | 10.1021/jm000417f | Norepinephrine transporter | 1 |
| 11170654 | 10.1021/jm000417f | Muscarinic acetylcholine receptor M1 | 1 |
Data from ChEMBL 36 via Core Engine