Compound Detail
CHEMBL3084920
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c1ccc(CCCN2[C@@H]3CC[C@H]2C[C@@H](CCOC(c2ccccc2)c2ccccc2)C3)cc1
Basic Information
| ChEMBL ID | CHEMBL3084920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKJWJLDWXHVYHH-MYVSIACLSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
439.6
MW (Da)
7.06
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.75 | 7.65 | 18.0 | 2 |
| Muscarinic acetylcholine receptor M1 CHEMBL276 | Ki | 7.11 | 7.11 | 78.0 | 1 |
| Rattus norvegicus CHEMBL376 | Ki | 6.92 | 6.58 | 120.0 | 2 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.77 | 6.445 | 170.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 18.0 | nM | 7.75 | Binding affinity at dopamine transporter from rat caudate-putamen tissue by [3H]... | 12639545 |
| Sodium-dependent dopamine transporter | Ki | = | 28.0 | nM | 7.55 | Binding affinity against Dopamine transporter using [125]RTI-55 | 11689080 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 78.0 | nM | 7.11 | Binding affinity against Muscarinic receptor from rat brain membranes using [3H]... | 11689080 |
| Rattus norvegicus | Ki | = | 120.0 | nM | 6.92 | Inhibition of Dopamine reuptake from rat caudate using [3H]DA | 11689080 |
| Sodium-dependent serotonin transporter | Ki | = | 170.0 | nM | 6.77 | Binding affinity against serotonin transporter using [125]RTI-55 | 11689080 |
| Rattus norvegicus | Ki | = | 570.0 | nM | 6.24 | Inhibition of 5-HT reuptake from rat caudate using [3H]5-HT | 11689080 |
| Sodium-dependent serotonin transporter | Ki | = | 750.0 | nM | 6.12 | Binding affinity at serotonin transporter from rat caudate-putamen tissue by [3H... | 12639545 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11689080 | 10.1021/jm0101592 | Rattus norvegicus | 2 |
| 11689080 | 10.1021/jm0101592 | Monoamine transporters; serotonin & dopamine | 2 |
| 12639545 | 10.1016/s0960-894x(02)01051-x | Sodium-dependent dopamine transporter | 1 |
| 12639545 | 10.1016/s0960-894x(02)01051-x | Sodium-dependent serotonin transporter | 1 |
| 12639545 | 10.1016/s0960-894x(02)01051-x | Monoamine transporters; serotonin & dopamine | 1 |
| 11689080 | 10.1021/jm0101592 | Sodium-dependent dopamine transporter | 1 |
| 11689080 | 10.1021/jm0101592 | Sodium-dependent serotonin transporter | 1 |
| 11689080 | 10.1021/jm0101592 | Muscarinic acetylcholine receptor M1 | 1 |
Data from ChEMBL 36 via Core Engine