Compound Detail
CHEMBL4640152
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C[C@@H]1CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H](C)N1C[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL4640152 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVCYHQGCEQPNRF-CEXWTWQISA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
434.6
MW (Da)
4.56
ALogP
4
HBA
1
HBD
26.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.41 | 7.41 | 39.4 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 4.7 | 4.7 | 19760.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.6667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 2.19 | nM | 8.66 | Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in guinea pig cortex m... | 31661268 |
| Sodium-dependent dopamine transporter | Ki | = | 39.4 | nM | 7.41 | Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes i... | 31661268 |
| Sodium-dependent serotonin transporter | Ki | = | 19760.0 | nM | 4.7 | 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 | ADMET | 4 |
| 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