Compound Detail
CHEMBL387741
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Basic Information
| ChEMBL ID | CHEMBL387741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRFSOVRQSWDTBI-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
556.4
MW (Da)
4.23
ALogP
5
HBA
1
HBD
60.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.97 | 8.97 | 1.1 | 2 |
| Sigma non-opioid intracellular receptor 1 CHEMBL3465 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1.06 | nM | 8.97 | Displacement of [3H]DTG from sigma 2 receptor in rat liver membrane after 120 mi... | 17579383 |
| Unchecked | Ki | = | 1.06 | nM | 8.97 | Displacement of 5-bromo-N-(4-(3,4-dihydro-6,7-dimethoxyisoquinolin-2(1H)-yl)buty... | 24821398 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1300.0 | nM | 5.89 | Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... | 17579383 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1300.0 | nM | 5.89 | Displacement of 5-bromo-N-(4-(3,4-dihydro-6,7-dimethoxyisoquinolin-2(1H)-yl)buty... | 24821398 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17579383 | 10.1021/jm0614883 | Unchecked | 2 |
| 24821398 | 10.1021/jm5001453 | Unchecked | 2 |
| 17579383 | 10.1021/jm0614883 | Sigma non-opioid intracellular receptor 1 | 1 |
| 24821398 | 10.1021/jm5001453 | No relevant target | 1 |
| 24821398 | 10.1021/jm5001453 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine