Compound Detail
CHEMBL469815
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NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
Basic Information
| ChEMBL ID | CHEMBL469815 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYDFANRJNFCVKV-GDKKVTFASA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
443.6
MW (Da)
2.78
ALogP
4
HBA
4
HBD
102.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.6
IC50 2 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 10.6 | 10.6 | 0.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 10.1 | 10.1 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.29 | 9.29 | 0.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.09 | 9.09 | 0.8 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.025 | nM | 10.6 | Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... | 19282177 |
| Delta-type opioid receptor | IC50 | = | 0.08 | nM | 10.1 | Antagonist activity against human delta opioid receptor expressed in CHO cells a... | 19282177 |
| Mu-type opioid receptor | Ki | = | 0.51 | nM | 9.29 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells a... | 19282177 |
| Kappa-type opioid receptor | Ki | = | 0.81 | nM | 9.09 | Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... | 19282177 |
| Kappa-type opioid receptor | IC50 | = | 28.0 | nM | 7.55 | Antagonist activity against human kappa opioid receptor expressed in CHO cells a... | 19282177 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19282177 | 10.1016/j.bmcl.2009.02.078 | Kappa-type opioid receptor | 4 |
| 19282177 | 10.1016/j.bmcl.2009.02.078 | Delta-type opioid receptor | 4 |
| 19282177 | 10.1016/j.bmcl.2009.02.078 | Mu-type opioid receptor | 4 |
| 19282177 | 10.1016/j.bmcl.2009.02.078 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine