Compound Detail
CHEMBL4777080
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O=C(c1ccc(F)cc1)N1CCC(NCC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4777080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASMWBPNCBDZFBV-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
4.84
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.11 | 7.11 | 77.2 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 5.84 | 5.84 | 1440.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.33 | 5.33 | 4640.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.64 | 4.64 | 23000.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 4.55 | 4.55 | 28200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 77.2 | nM | 7.11 | Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes i... | 32947229 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1440.0 | nM | 5.84 | Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain co... | 32947229 |
| Sodium-dependent serotonin transporter | Ki | = | 4640.0 | nM | 5.33 | Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membrane... | 32947229 |
| Unchecked | Ki | = | 23000.0 | nM | 4.64 | Displacement of [3H]-Nisoxetine from NET in Sprague-Dawley rat frontal cortex me... | 32947229 |
| D(3) dopamine receptor | Ki | = | 28200.0 | nM | 4.55 | Displacement of [3H]-N-methylspiperone from human D3 receptor expressed in HEK29... | 32947229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32947229 | 10.1016/j.ejmech.2020.112674 | Unchecked | 3 |
| 32947229 | 10.1016/j.ejmech.2020.112674 | ADMET | 3 |
| 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 |
| 32947229 | 10.1016/j.ejmech.2020.112674 | D(2) dopamine receptor | 1 |
| 32947229 | 10.1016/j.ejmech.2020.112674 | D(3) dopamine receptor | 1 |
| 32947229 | 10.1016/j.ejmech.2020.112674 | D(4) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine