Compound Detail
CHEMBL4782055
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O=C(c1ccc(F)cc1F)N1CCC(NCC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4782055 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSHVLQPMCXLMLG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
4.98
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.77 | 6.77 | 171.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 6.25 | 6.25 | 564.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.34 | 5.34 | 4610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 171.0 | nM | 6.77 | Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain co... | 32947229 |
| Sodium-dependent dopamine transporter | Ki | = | 564.0 | nM | 6.25 | Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes i... | 32947229 |
| Sodium-dependent serotonin transporter | Ki | = | 4610.0 | nM | 5.34 | Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membrane... | 32947229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32947229 | 10.1016/j.ejmech.2020.112674 | Unchecked | 2 |
| 32947229 | 10.1016/j.ejmech.2020.112674 | Sodium-dependent dopamine transporter | 1 |
| 32947229 | 10.1016/j.ejmech.2020.112674 | Sodium-dependent serotonin transporter | 1 |
| 32947229 | 10.1016/j.ejmech.2020.112674 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine