Compound Detail
CHEMBL20362
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CCC(=O)O[C@@H]1CN(Cc2ccc(F)cc2)CC[C@H]1CCOC(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL20362 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HAUSKZCLZIFMCQ-RBJSKKJNSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
6.17
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 6.23 | 6.23 | 583.0 | 1 |
| Norepinephrine transporter CHEMBL304 | IC50 | 4.45 | 4.45 | 35800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 583.0 | nM | 6.23 | Binding affinity towards dopamine transporter in rat striatum using [3H]WIN-35 4... | 12646032 |
| Norepinephrine transporter | IC50 | = | 35800.0 | nM | 4.45 | Binding affinity towards norepinephrine transporter in rat striatum using [3H]ni... | 12646032 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12646032 | 10.1021/jm020275k | Sodium-dependent dopamine transporter | 2 |
| 12646032 | 10.1021/jm020275k | Sodium-dependent serotonin transporter | 1 |
| 12646032 | 10.1021/jm020275k | Norepinephrine transporter | 1 |
| 12646032 | 10.1021/jm020275k | Monoamine transporters; serotonin & dopamine | 1 |
| 12646032 | 10.1021/jm020275k | Monoamine transporters; Norepinephrine & dopamine | 1 |
Data from ChEMBL 36 via Core Engine