Compound Detail
CHEMBL3417063
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Basic Information
| ChEMBL ID | CHEMBL3417063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDJMFRCIYYGGNA-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
356.3
MW (Da)
2.38
ALogP
6
HBA
1
HBD
55.2
PSA (Ų)
0.86
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.21 | 7.21 | 61.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 7.21 | 7.21 | 61.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 61.0 | nM | 7.21 | Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in H... | 25658964 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 61.0 | nM | 7.21 | Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expr... | 30904383 |
| Unchecked | Ki | = | 61.1 | nM | 7.21 | Binding Assay: Brain membrane preparation and binding assays for the 61-receptor... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25658964 | 10.1021/jm501920g | Mus musculus | 4 |
| 25658964 | 10.1021/jm501920g | No relevant target | 3 |
| 25658964 | 10.1021/jm501920g | ADMET | 2 |
| 25658964 | 10.1021/jm501920g | Sigma non-opioid intracellular receptor 1 | 1 |
| 25658964 | 10.1021/jm501920g | Unchecked | 1 |
| 25658964 | 10.1021/jm501920g | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 25658964 | 10.1021/jm501920g | Liver microsome | 1 |
| 30904383 | 10.1016/j.bmc.2019.03.030 | Unchecked | 1 |
| 30904383 | 10.1016/j.bmc.2019.03.030 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine