Compound Detail
CHEMBL4765081
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Basic Information
| ChEMBL ID | CHEMBL4765081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJISSBKYYCWHFH-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
5.41
ALogP
3
HBA
1
HBD
32.3
PSA (Ų)
0.58
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.79 | 6.79 | 163.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 6.45 | 6.45 | 352.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.0 | 6.0 | 1010.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 5.47 | 5.47 | 3420.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.22 | 5.22 | 6070.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 4.92 | 4.92 | 11900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 163.0 | nM | 6.79 | Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain co... | 32947229 |
| Sodium-dependent dopamine transporter | Ki | = | 352.0 | nM | 6.45 | Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes i... | 32947229 |
| Sodium-dependent serotonin transporter | Ki | = | 1010.0 | nM | 6.0 | Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membrane... | 32947229 |
| D(3) dopamine receptor | Ki | = | 3420.0 | nM | 5.47 | Displacement of [3H]-N-methylspiperone from human D3 receptor expressed in HEK29... | 32947229 |
| D(2) dopamine receptor | Ki | = | 6070.0 | nM | 5.22 | Displacement of [3H]-N-methylspiperone from human D2L receptor expressed in HEK2... | 32947229 |
| D(4) dopamine receptor | Ki | = | 11900.0 | nM | 4.92 | Displacement of [3H]-N-methylspiperone from human D4.4 receptor expressed in HEK... | 32947229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32947229 | 10.1016/j.ejmech.2020.112674 | Unchecked | 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