Compound Detail
CHEMBL2064198
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Basic Information
| ChEMBL ID | CHEMBL2064198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRPOPKKINJVHKF-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
299.4
MW (Da)
3.81
ALogP
3
HBA
0
HBD
12.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 9.51 | 9.51 | 0.3 | 2 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.89 | 7.89 | 13.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 0.31 | nM | 9.51 | Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid re... | 22515405 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 0.31 | nM | 9.51 | Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain c... | 24913984 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 2.1 | nM | 8.68 | Binding affinity to human sigma 1-type opioid receptor | 22515405 |
| Unchecked | Ki | = | 13.0 | nM | 7.89 | Displacement of [3H]-di-o-tolyguanidine from rat liver sigma 2 receptor after 18... | 22515405 |
| Unchecked | Ki | = | 13.0 | nM | 7.89 | Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes in presence... | 24913984 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22515405 | 10.1021/jm300302p | Unchecked | 3 |
| 22515405 | 10.1021/jm300302p | Sigma non-opioid intracellular receptor 1 | 2 |
| 24913984 | 10.1016/j.bmc.2014.05.033 | Unchecked | 2 |
| 30457865 | 10.1021/acs.jmedchem.8b01533 | ADMET | 2 |
| 22515405 | 10.1021/jm300302p | 5-hydroxytryptamine receptor 6 | 1 |
| 22515405 | 10.1021/jm300302p | 5-hydroxytryptamine receptor 7 | 1 |
| 22515405 | 10.1021/jm300302p | Alpha-2A adrenergic receptor | 1 |
| 24913984 | 10.1016/j.bmc.2014.05.033 | Sigma non-opioid intracellular receptor 1 | 1 |
| 30457865 | 10.1021/acs.jmedchem.8b01533 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine