Compound Detail
CHEMBL610045
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N/C(=N/Cc1ccc(Cl)cc1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
Basic Information
| ChEMBL ID | CHEMBL610045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OAEPINWNHRSASK-ZLFJBEIYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
596.1
MW (Da)
5.15
ALogP
5
HBA
5
HBD
119.1
PSA (Ų)
0.16
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.18 | 9.18 | 0.7 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.53 | 7.53 | 29.8 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.07 | 7.07 | 85.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 5.24 | nM | - |
| Ke | 7.67 | nM | - |
| Ke | 0.14 | nM | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.66 | nM | 9.18 | Binding affinity against cloned human Opioid receptor kappa 1 transfected into c... | 14640558 |
| Mu-type opioid receptor | Ki | = | 29.78 | nM | 7.53 | Binding affinity against cloned human Opioid receptor mu 1 transfected into chin... | 14640558 |
| Delta-type opioid receptor | Ki | = | 85.05 | nM | 7.07 | Binding affinity against cloned human Opioid receptor delta 1 transfected into c... | 14640558 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14640558 | 10.1021/jm0309203 | Mu-type opioid receptor | 2 |
| 14640558 | 10.1021/jm0309203 | Delta-type opioid receptor | 2 |
| 14640558 | 10.1021/jm0309203 | Kappa-type opioid receptor | 2 |
| 14640558 | 10.1021/jm0309203 | Opioid receptors; mu & kappa | 2 |
| 14640558 | 10.1021/jm0309203 | Opioid receptors; delta & kappa | 2 |
Data from ChEMBL 36 via Core Engine