Compound Detail
CHEMBL429588
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O=C(Cc1cccs1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL429588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRHNLIOZZWRRPX-MFYLVTQTSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
2.75
ALogP
6
HBA
3
HBD
82.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.42 | 9.42 | 0.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.56 | 8.56 | 2.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.38 | nM | 9.42 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells | 18298057 |
| Delta-type opioid receptor | Ki | = | 2.07 | nM | 8.68 | Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell... | 18298057 |
| Kappa-type opioid receptor | Ki | = | 2.74 | nM | 8.56 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... | 18298057 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18298057 | 10.1021/jm701060e | Unchecked | 2 |
| 18298057 | 10.1021/jm701060e | Mu-type opioid receptor | 1 |
| 18298057 | 10.1021/jm701060e | Delta-type opioid receptor | 1 |
| 18298057 | 10.1021/jm701060e | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine