Compound Detail
CHEMBL610028
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C#CCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL610028 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGPVJFXENKTUOS-VKQIGKSZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
543.1
MW (Da)
4.32
ALogP
5
HBA
1
HBD
67.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Kappa-type opioid receptor CHEMBL3614 | Ki | 7.72 | 7.72 | 19.1 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.67 | 7.67 | 21.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 1.6 | nM | 8.8 | In vitro binding affinity against Opioid receptor mu 1 (DAMGO) opioid receptor i... | 9719602 |
| Kappa-type opioid receptor | Ki | = | 19.1 | nM | 7.72 | In vitro binding affinity against Opioid receptor kappa 1 in rat brain homogenat... | 9719602 |
| Delta-type opioid receptor | Ki | = | 21.3 | nM | 7.67 | In vitro binding affinity against Opioid receptor delta 1 (DPDPE) in rat brain h... | 9719602 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9719602 | 10.1021/jm9810248 | Mus musculus | 17 |
| 9719602 | 10.1021/jm9810248 | Mu-type opioid receptor | 1 |
| 9719602 | 10.1021/jm9810248 | Delta-type opioid receptor | 1 |
| 9719602 | 10.1021/jm9810248 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine