Compound Detail
CHEMBL3350134
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CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@H](NC(=O)CCC(=O)N[C@@H]2CC[C@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6C)[C@@H]2O8)CC[C@]3(O)[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL3350134 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKLLEUZELZAWAK-NEAPMADJSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
686.8
MW (Da)
1.12
ALogP
10
HBA
6
HBD
164.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.64
IC50 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Opioid receptors; mu & kappa CHEMBL2095156 | IC50 | 7.8 | 7.8 | 15.7 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Opioid receptors; mu & kappa | IC50 | = | 15.7 | nM | 7.8 | Activity against opioid receptor in guinea pig ileum longitudinal muscle | 3020244 |
| Mu-type opioid receptor | Ki | = | 23.0 | nM | 7.64 | Displacement of [3H]naloxone from Opioid receptor mu 1 in guinea pig brain membr... | 3020244 |
| Kappa-type opioid receptor | Ki | = | 180.0 | nM | 6.75 | Displacement of [3H]DADLE from Opioid receptor kappa 1 in guinea pig brain membr... | 3020244 |
| Delta-type opioid receptor | Ki | = | 200.0 | nM | 6.7 | Displacement of [3H]EK from Opioid receptor delta 1 in guinea pig brain membrane | 3020244 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3020244 | 10.1021/jm00160a010 | Unchecked | 2 |
| 3020244 | 10.1021/jm00160a010 | Mu-type opioid receptor | 2 |
| 3020244 | 10.1021/jm00160a010 | Kappa-type opioid receptor | 2 |
| 3020244 | 10.1021/jm00160a010 | Delta-type opioid receptor | 2 |
| 3020244 | 10.1021/jm00160a010 | Opioid receptors; mu & kappa | 1 |
| 3020244 | 10.1021/jm00160a010 | Opioid receptors; mu/kappa/delta | 1 |
Data from ChEMBL 36 via Core Engine