Compound Detail
CHEMBL4063478
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CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C[C@H](N)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4063478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZGVMSAOTUPPMM-OCOCNQEESA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
4.84
ALogP
5
HBA
1
HBD
64.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.27 | 7.27 | 53.8 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.66 | 6.32 | 221.0 | 2 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.86 | 5.86 | 1370.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.81 | 5.58 | 1560.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 53.8 | nM | 7.27 | Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by... | 29227643 |
| Sodium-dependent dopamine transporter | Ki | = | 221.0 | nM | 6.66 | Inhibition of [3H]WIN5428 uptake at wild type human DAT expressed in African gre... | 29227643 |
| Sodium-dependent dopamine transporter | Ki | = | 1050.0 | nM | 5.98 | Inhibition of [3H]DA uptake at wild type human DAT expressed in African green mo... | 29227643 |
| Sodium-dependent serotonin transporter | Ki | = | 1370.0 | nM | 5.86 | Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins ... | 29227643 |
| Unchecked | Ki | = | 1560.0 | nM | 5.81 | Inhibition of [3H]WIN5428 uptake at human DAT Y56F mutant expressed in African g... | 29227643 |
| Unchecked | Ki | = | 4470.0 | nM | 5.35 | Displacement of [3H]nisoxetine from Sprague-Dawley rat brain NET after 180 mins ... | 29227643 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29227643 | 10.1021/acs.jmedchem.7b01454 | Unchecked | 5 |
| 29227643 | 10.1021/acs.jmedchem.7b01454 | Sodium-dependent dopamine transporter | 3 |
| 29227643 | 10.1021/acs.jmedchem.7b01454 | Sodium-dependent serotonin transporter | 1 |
| 29227643 | 10.1021/acs.jmedchem.7b01454 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine