Compound Detail
CHEMBL4636336
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OC(Cc1ccc(C(F)(F)F)cc1)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4636336 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LAEICYGPBHBQPM-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
550.6
MW (Da)
6.03
ALogP
4
HBA
1
HBD
26.7
PSA (Ų)
0.31
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.63 | 7.63 | 23.4 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.73 | 6.73 | 187.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.35 | 5.35 | 4480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 23.4 | nM | 7.63 | Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes i... | 31661268 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 187.0 | nM | 6.73 | Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in guinea pig cortex m... | 31661268 |
| Sodium-dependent serotonin transporter | Ki | = | 4480.0 | nM | 5.35 | Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membrane... | 31661268 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31661268 | 10.1021/acs.jmedchem.9b01188 | Sodium-dependent dopamine transporter | 1 |
| 31661268 | 10.1021/acs.jmedchem.9b01188 | Sodium-dependent serotonin transporter | 1 |
| 31661268 | 10.1021/acs.jmedchem.9b01188 | Sigma non-opioid intracellular receptor 1 | 1 |
| 31661268 | 10.1021/acs.jmedchem.9b01188 | Unchecked | 1 |
| 31661268 | 10.1021/acs.jmedchem.9b01188 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine