Compound Detail
CHEMBL336706
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Basic Information
| ChEMBL ID | CHEMBL336706 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGJBKBQANMMVEF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
406.6
MW (Da)
4.68
ALogP
5
HBA
0
HBD
23.8
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | IC50 | 6.02 | 6.02 | 949.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 5.9 | 5.9 | 1250.0 | 1 |
| Sigma 2 receptor CHEMBL613288 | IC50 | 5.84 | 5.84 | 1440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | IC50 | = | 949.0 | nM | 6.02 | Binding affinity was evaluated using [3H]pentazocine binding to sigma-1 receptor... | 9435903 |
| Sodium-dependent dopamine transporter | IC50 | = | 1250.0 | nM | 5.9 | Binding affinity was evaluated using [3H]WIN-35428 binding to dopamine transport... | 9435903 |
| Sigma 2 receptor | IC50 | = | 1440.0 | nM | 5.84 | Binding affinity was evaluated using [3H]-DTG binding to sigma-2 receptor from r... | 9435903 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9435903 | 10.1021/jm9705519 | Sodium-dependent dopamine transporter | 1 |
| 9435903 | 10.1021/jm9705519 | Sigma non-opioid intracellular receptor 1 | 1 |
| 9435903 | 10.1021/jm9705519 | Sigma 2 receptor | 1 |
Data from ChEMBL 36 via Core Engine