Compound Detail
CHEMBL119692
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CNc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
Basic Information
| ChEMBL ID | CHEMBL119692 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKYZBPZKVOKDDQ-LOMUYOJASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
298.4
MW (Da)
1.53
ALogP
4
HBA
2
HBD
44.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | Ki | 7.2 | 7.2 | 63.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 5.55 | 5.55 | 2800.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.24 | 5.24 | 5700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 63.0 | nM | 7.2 | Binding affinity to displace radioligand [3H]DAMGO on Opioid receptor mu 1 in gu... | 11000010 |
| Kappa-type opioid receptor | Ki | = | 2800.0 | nM | 5.55 | Binding affinity to displace radioligand [3H]U-69593 on Opioid receptor kappa 1 ... | 11000010 |
| Delta-type opioid receptor | Ki | = | 5700.0 | nM | 5.24 | Binding affinity to displace radioligand [3H]naltrindole on Opioid receptor delt... | 11000010 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11000010 | 10.1021/jm000119i | Mu-type opioid receptor | 1 |
| 11000010 | 10.1021/jm000119i | Delta-type opioid receptor | 1 |
| 11000010 | 10.1021/jm000119i | Kappa-type opioid receptor | 1 |
| 11000010 | 10.1021/jm000119i | Adenylate cyclase type 2 | 1 |
| 11000010 | 10.1021/jm000119i | Opioid receptors; mu & delta | 1 |
| 11000010 | 10.1021/jm000119i | Opioid receptors; mu & kappa | 1 |
| 11000010 | 10.1021/jm000119i | Opioid receptors; delta & kappa | 1 |
Data from ChEMBL 36 via Core Engine