Compound Detail
CHEMBL511588
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NC(=O)c1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL511588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQOPEESTHCLTGK-MXUFIIGOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
370.4
MW (Da)
0.71
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 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.15 | 8.15 | 7.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 7.1 | nM | 8.15 | Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells | 19027293 |
| Kappa-type opioid receptor | Ki | = | 100.0 | nM | 7.0 | Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cel... | 19027293 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19027293 | 10.1016/j.bmcl.2008.10.134 | Unchecked | 1 |
| 19027293 | 10.1016/j.bmcl.2008.10.134 | Mu-type opioid receptor | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine