Compound Detail
CHEMBL60404
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Cc1[nH]c2c(c1C)C[C@@]1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL60404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKAILWUVFPIRIV-HLIMROSGSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
3.04
ALogP
4
HBA
3
HBD
68.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | Ki | 9.39 | 9.39 | 0.4 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 7.41 | 7.41 | 39.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 14.8 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.41 | nM | 9.39 | Binding affinity against Opioid receptor delta 1 receptor binding in ICR mouse b... | 9207938 |
| Kappa-type opioid receptor | Ki | = | 22.0 | nM | 7.66 | Binding affinity against Opioid receptor kappa 1 binding in ICR mouse brain memb... | 9207938 |
| Mu-type opioid receptor | Ki | = | 39.0 | nM | 7.41 | Binding affinity against Opioid receptor mu 1 binding in ICR mouse brain membran... | 9207938 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9207938 | 10.1021/jm970189y | Delta-type opioid receptor | 5 |
| 9207938 | 10.1021/jm970189y | Mu-type opioid receptor | 3 |
| 9207938 | 10.1021/jm970189y | Kappa-type opioid receptor | 3 |
Data from ChEMBL 36 via Core Engine