Compound Detail
CHEMBL610290
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Oc1ccc2c3c1O[C@H]1C4(CC[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)Oc1ccccc1O4
Basic Information
| ChEMBL ID | CHEMBL610290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJKPRFHQSGEUNO-ZBCONREDSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
433.5
MW (Da)
3.12
ALogP
6
HBA
2
HBD
71.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.28 | 8.28 | 5.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.92 | 6.92 | 121.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | - | - | - |
| Ke | 40.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 5.2 | nM | 8.28 | Tested for binding activity against mu opioid receptor using [3H]DAMGO ligand | 8126697 |
| Delta-type opioid receptor | Ki | = | 15.0 | nM | 7.82 | Tested for binding activity against Opioid receptor delta 2 using [3H]DSLET liga... | 8126697 |
| Kappa-type opioid receptor | Ki | = | 25.0 | nM | 7.6 | Tested for binding activity against kappa opioid receptor using [3H]U-69593 liga... | 8126697 |
| Delta-type opioid receptor | Ki | = | 121.0 | nM | 6.92 | Tested for binding activity against Opioid receptor delta 1 using [3H]DPDPE liga... | 8126697 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8126697 | 10.1021/jm00031a006 | Delta-type opioid receptor | 4 |
| 8126697 | 10.1021/jm00031a006 | Mu-type opioid receptor | 3 |
| 8126697 | 10.1021/jm00031a006 | Kappa-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine