Compound Detail
CHEMBL1416
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COc1ccc2c3c1O[C@H]1[C@@H](OS(=O)(=O)O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
Basic Information
| ChEMBL ID | CHEMBL1416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFGYWOICNCSHBB-XSSYPUMDSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
381.4
MW (Da)
1.55
ALogP
6
HBA
1
HBD
85.3
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | Ki | 6.71 | 6.71 | 196.0 | 1 |
| Nociceptin receptor CHEMBL5492 | Ki | 6.12 | 6.12 | 760.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.94 | 5.94 | 1152.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 196.0 | nM | 6.71 | Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig... | 16777416 |
| Nociceptin receptor | Ki | = | 760.0 | nM | 6.12 | Displacement of radiolabeled NalBzOH from kappa3 opioid receptor in Hartley guin... | 16777416 |
| Delta-type opioid receptor | Ki | = | 1152.0 | nM | 5.94 | Displacement of radiolabeled DPDPE-Cl from delta opioid receptor in Hartley guin... | 16777416 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16777416 | 10.1016/j.bmcl.2006.05.060 | Nociceptin receptor | 1 |
| 16777416 | 10.1016/j.bmcl.2006.05.060 | Kappa-type opioid receptor | 1 |
| 16777416 | 10.1016/j.bmcl.2006.05.060 | Delta-type opioid receptor | 1 |
| 16777416 | 10.1016/j.bmcl.2006.05.060 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine