Compound Detail
CHEMBL297605
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CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@@]3(NC(=O)CSSCC(=O)N[C@@]23CCC(=O)[C@]4(C)Oc6c(O)ccc7c6[C@@]42CCN(C)C3C7)C1C5
Basic Information
| ChEMBL ID | CHEMBL297605 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHVLHVKHJFEEHO-LIKQZKCKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
775.0
MW (Da)
2.91
ALogP
12
HBA
4
HBD
157.7
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL3041 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 2.9 | nM | 8.54 | Inhibitory activity against Opioid receptor mu 1 binding to bovine striatal memb... | - |
| Delta-type opioid receptor | IC50 | = | 52.0 | nM | 7.28 | Inhibitory activity against Opioid receptor delta 1 binding to bovine striatal m... | - |
| Kappa-type opioid receptor | IC50 | = | 89.0 | nM | 7.05 | Inhibitory activity against Opioid receptor kappa1 binding to bovine striatal me... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00287-4 | Mu-type opioid receptor | 3 |
| - | 10.1016/0960-894X(95)00287-4 | Delta-type opioid receptor | 1 |
| - | 10.1016/0960-894X(95)00287-4 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine