Compound Detail
CHEMBL513762
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NC(=O)c1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL513762 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCWIXGWALZNKAB-PNIWUYDQSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
384.5
MW (Da)
1.10
ALogP
5
HBA
3
HBD
96.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.34
EC50 1 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.34 | 9.34 | 0.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.42 | 8.42 | 3.8 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.46 | nM | 9.34 | Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... | 19282177 |
| Mu-type opioid receptor | Ki | = | 3.8 | nM | 8.42 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells a... | 19282177 |
| Delta-type opioid receptor | Ki | = | 150.0 | nM | 6.82 | Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... | 19282177 |
| Kappa-type opioid receptor | EC50 | = | 220.0 | nM | 6.66 | Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... | 19282177 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19282177 | 10.1016/j.bmcl.2009.02.078 | Kappa-type opioid receptor | 5 |
| 19282177 | 10.1016/j.bmcl.2009.02.078 | Mu-type opioid receptor | 3 |
| 19282177 | 10.1016/j.bmcl.2009.02.078 | Unchecked | 2 |
| 19282177 | 10.1016/j.bmcl.2009.02.078 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine