Compound Detail
CHEMBL101516
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CCN1CC[C@]2(c3cccc(O)c3)Cc3c([nH]c(C(=S)N(CC)CC)c3C)C[C@H]2C1
Basic Information
| ChEMBL ID | CHEMBL101516 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKEJUUXCJQLBBK-UQBPGWFLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
425.6
MW (Da)
4.42
ALogP
3
HBA
2
HBD
42.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 7.38 | 7.38 | 42.0 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | Ki | 6.35 | 6.35 | 449.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 1.5 | nM | 8.82 | inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogena... | - |
| Mu-type opioid receptor | Ki | = | 42.0 | nM | 7.38 | Inhibition of [3H]DAMGO from mouse brain homogenate Mu opioid receptor | - |
| Kappa-type opioid receptor | Ki | = | 449.0 | nM | 6.35 | Binding affinity against Kappa opioid receptor using [3H]U-69593 radioligand in ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)10119-6 | Delta-type opioid receptor | 1 |
| - | 10.1016/S0960-894X(97)10119-6 | Mu-type opioid receptor | 1 |
| - | 10.1016/S0960-894X(97)10119-6 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine