Compound Detail
CHEMBL1418
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CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OS(=O)(=O)O)C=C[C@H]3[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL1418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSUXDJDFTDDUJZ-KBQPJGBKSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
365.4
MW (Da)
1.03
ALogP
6
HBA
2
HBD
96.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Nociceptin receptor CHEMBL5492 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 5.92 | 5.92 | 1192.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.9 | nM | 9.05 | Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig... | 16777416 |
| Nociceptin receptor | Ki | = | 6.3 | nM | 8.2 | Displacement of radiolabeled NalBzOH from kappa3 opioid receptor in Hartley guin... | 16777416 |
| Delta-type opioid receptor | Ki | = | 18.0 | nM | 7.75 | Displacement of radiolabeled DPDPE-Cl from delta opioid receptor in Hartley guin... | 16777416 |
| Kappa-type opioid receptor | Ki | = | 1192.0 | nM | 5.92 | Displacement of radiolabeled U69593 from kappa1 opioid receptor in Hartley guine... | 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