Compound Detail
CHEMBL515621
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O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccncc1
Basic Information
| ChEMBL ID | CHEMBL515621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCESMZGTHPOBCE-RTOPKKFASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
2.79
ALogP
7
HBA
1
HBD
89.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.25 | 8.25 | 5.6 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.31 | 7.31 | 49.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.39 | 6.39 | 405.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 5.58 | nM | 8.25 | Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells | 19217280 |
| Kappa-type opioid receptor | Ki | = | 49.21 | nM | 7.31 | Displacement of [3H]norBNI from kappa opioid receptor expressed in CHO cells | 19217280 |
| Delta-type opioid receptor | Ki | = | 405.32 | nM | 6.39 | Displacement of [3H]NTI from delta opioid receptor expressed in CHO cells | 19217280 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19217280 | 10.1016/j.bmcl.2008.12.093 | Unchecked | 2 |
| 19217280 | 10.1016/j.bmcl.2008.12.093 | Mu-type opioid receptor | 2 |
| 19217280 | 10.1016/j.bmcl.2008.12.093 | Delta-type opioid receptor | 1 |
| 19217280 | 10.1016/j.bmcl.2008.12.093 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine