Compound Detail
CHEMBL506457
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NC(=O)c1ccc2c3c1O[C@H]1C4NC5C(C[C@@]6(O)[C@H]7Cc8ccc(C(N)=O)c9c8[C@@]6(CCN7CC6CC6)[C@H]5O9)C4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL506457 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVDIYRCPKNTHHT-XZJIIBJCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
719.9
MW (Da)
1.51
ALogP
9
HBA
5
HBD
163.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 21.0 | nM | 7.68 | Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cel... | 19027293 |
| Mu-type opioid receptor | Ki | = | 400.0 | nM | 6.4 | Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells | 19027293 |
| Delta-type opioid receptor | Ki | = | 1000.0 | nM | 6.0 | 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 | Kappa-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 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine