Compound Detail
CHEMBL3895932
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[O-][S+](CCN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL3895932 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLPMRLCQUWEZEV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
5.64
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.41 | 7.41 | 39.4 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.17 | 5.17 | 6800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 39.4 | nM | 7.41 | Displacement of [3H]WIN35,428 from DAT in Sprague-Dawley rat brain membranes inc... | 27933960 |
| Sodium-dependent serotonin transporter | Ki | = | 6800.0 | nM | 5.17 | Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain stem membra... | 27933960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27933960 | 10.1021/acs.jmedchem.6b01373 | Unchecked | 3 |
| 27933960 | 10.1021/acs.jmedchem.6b01373 | Sodium-dependent dopamine transporter | 1 |
| 27933960 | 10.1021/acs.jmedchem.6b01373 | Sodium-dependent serotonin transporter | 1 |
| 27933960 | 10.1021/acs.jmedchem.6b01373 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine