Compound Detail
CHEMBL112974
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Basic Information
| ChEMBL ID | CHEMBL112974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMQXRAQBUYWEOG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
395.9
MW (Da)
4.81
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Nociceptin receptor CHEMBL2014 | Ki | 7.09 | 7.09 | 82.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 19.0 | nM | 7.72 | Antagonistic activity against opioid receptor mu1 | 12951102 |
| Nociceptin receptor | Ki | = | 82.0 | nM | 7.09 | Antagonistic activity against orphan FQ receptor | 12951102 |
| Delta-type opioid receptor | Ki | = | 10000.0 | nM | 5.0 | Antagonistic activity against Opioid receptor delta 1 | 12951102 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12951102 | 10.1016/s0960-894x(03)00665-6 | Mu-type opioid receptor | 2 |
| 12951102 | 10.1016/s0960-894x(03)00665-6 | Nociceptin receptor | 1 |
| 12951102 | 10.1016/s0960-894x(03)00665-6 | Delta-type opioid receptor | 1 |
| 12951102 | 10.1016/s0960-894x(03)00665-6 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine