Compound Detail
CHEMBL518083
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C=C1CC[C@@]2(O)[C@H]3Cc4ccc(C(N)=O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL518083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTWNPJUAXNDVSF-JJJJLYANSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
366.5
MW (Da)
1.91
ALogP
4
HBA
2
HBD
75.8
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 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.59 | 8.59 | 2.6 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.17 | 7.17 | 67.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 2.1 | nM | 8.68 | Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cel... | 19027293 |
| Mu-type opioid receptor | Ki | = | 2.6 | nM | 8.59 | Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells | 19027293 |
| Delta-type opioid receptor | Ki | = | 67.0 | nM | 7.17 | Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CH... | 19027293 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19027293 | 10.1016/j.bmcl.2008.10.134 | Unchecked | 2 |
| 19027293 | 10.1016/j.bmcl.2008.10.134 | Mu-type opioid receptor | 1 |
| 19027293 | 10.1016/j.bmcl.2008.10.134 | Delta-type opioid receptor | 1 |
| 19027293 | 10.1016/j.bmcl.2008.10.134 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine