Compound Detail
CHEMBL41098
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CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(NC(=O)CSSCC(=O)N[C@@]23CCC(=O)[C@@H]4Oc6c(O)ccc7c6[C@@]42CCN(C)[C@@H]3C7)[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL41098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJDLRTLLEAPIOA-ZQUSMLRHSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
746.9
MW (Da)
2.13
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 6 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL3041 | IC50 | 9.4 | 9.4 | 0.4 | 2 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 7.97 | 7.965 | 10.7 | 2 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 7.39 | 7.39 | 40.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 0.4 | nM | 9.4 | Inhibitory activity against Opioid receptor mu 1 binding to bovine striatal memb... | - |
| Mu-type opioid receptor | IC50 | = | 0.4 | nM | 9.4 | Evaluation for the inhibition of mu opioid binding to bovine striatal membranes ... | 7515442 |
| Delta-type opioid receptor | IC50 | = | 10.7 | nM | 7.97 | Evaluation for the inhibition of delta opioid binding to bovine striatal membran... | 7515442 |
| Delta-type opioid receptor | IC50 | = | 11.0 | nM | 7.96 | Inhibitory activity against Opioid receptor delta 1 binding to bovine striatal m... | - |
| Kappa-type opioid receptor | IC50 | = | 41.0 | nM | 7.39 | Inhibitory activity against Opioid receptor kappa1 binding to bovine striatal me... | - |
| Kappa-type opioid receptor | IC50 | = | 40.5 | nM | 7.39 | Evaluation for the inhibition of kappa opioid binding to bovine striatal membran... | 7515442 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7515442 | 10.1021/jm00037a008 | Mu-type opioid receptor | 4 |
| - | 10.1016/0960-894X(95)00287-4 | Mu-type opioid receptor | 1 |
| - | 10.1016/0960-894X(95)00287-4 | Delta-type opioid receptor | 1 |
| - | 10.1016/0960-894X(95)00287-4 | Kappa-type opioid receptor | 1 |
| 7515442 | 10.1021/jm00037a008 | Delta-type opioid receptor | 1 |
| 7515442 | 10.1021/jm00037a008 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine