Compound Detail
CHEMBL317536
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C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)C1C5
Basic Information
| ChEMBL ID | CHEMBL317536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUWNONLJXQJWBU-SXNYVGIYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
487.0
MW (Da)
4.97
ALogP
5
HBA
2
HBD
65.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.8 | 7.8 | 15.8 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.52 | 6.52 | 300.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.52 | 6.52 | 302.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 16.0 | nM | 7.8 | Displacement of [3H]DADLE from Opioid receptor delta 1 | 11597422 |
| Delta-type opioid receptor | Ki | = | 15.85 | nM | 7.8 | Binding affinity against Opioid receptor delta 1 from rat brain membranes using ... | 15743203 |
| Kappa-type opioid receptor | Ki | = | 300.0 | nM | 6.52 | Displacement of [3H]U-69593 from Opioid receptor kappa 1 | 11597422 |
| Kappa-type opioid receptor | Ki | = | 302.0 | nM | 6.52 | Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes... | 15743203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11597422 | 10.1016/s0960-894x(01)00580-7 | Mu-type opioid receptor | 1 |
| 11597422 | 10.1016/s0960-894x(01)00580-7 | Delta-type opioid receptor | 1 |
| 11597422 | 10.1016/s0960-894x(01)00580-7 | Kappa-type opioid receptor | 1 |
| 11597422 | 10.1016/s0960-894x(01)00580-7 | Opioid receptors; mu & delta | 1 |
| 11597422 | 10.1016/s0960-894x(01)00580-7 | Opioid receptors; delta & kappa | 1 |
| 15743203 | 10.1021/jm049117e | Delta-type opioid receptor | 1 |
| 15743203 | 10.1021/jm049117e | Mu-type opioid receptor | 1 |
| 15743203 | 10.1021/jm049117e | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine