Compound Detail
CHEMBL471880
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CCCCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4cc(Cl)ccc43)CC2)C1=O
Basic Information
| ChEMBL ID | CHEMBL471880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCQBOMHBVPHVMB-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
523.2
MW (Da)
5.98
ALogP
4
HBA
1
HBD
38.8
PSA (Ų)
0.43
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nociceptin receptor CHEMBL2014 | Ki | 9.22 | 9.22 | 0.6 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.05 | 6.05 | 883.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nociceptin receptor | Ki | = | 0.6 | nM | 9.22 | Displacement of [125I]nociceptin from human NOP expressed in CHO cells | 19147350 |
| Kappa-type opioid receptor | Ki | = | 25.0 | nM | 7.6 | Displacement of [125I]diprenorphine from human KOP expressed in CHO cells | 19147350 |
| Mu-type opioid receptor | Ki | = | 50.0 | nM | 7.3 | Displacement of [125I]diprenorphine from human MOP expressed in CHO cells | 19147350 |
| Delta-type opioid receptor | Ki | = | 883.0 | nM | 6.05 | Displacement of [125I]diprenorphine from human DOP expressed in CHO cells | 19147350 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19147350 | 10.1016/j.bmcl.2008.12.092 | Nociceptin receptor | 1 |
| 19147350 | 10.1016/j.bmcl.2008.12.092 | Delta-type opioid receptor | 1 |
| 19147350 | 10.1016/j.bmcl.2008.12.092 | Kappa-type opioid receptor | 1 |
| 19147350 | 10.1016/j.bmcl.2008.12.092 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine