Compound Detail
CHEMBL611397
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O=C(Oc1cccc2[nH]c3c(c12)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@@H]3O5)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL611397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRKLHNJPXVBQFT-QZOULDPWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
534.6
MW (Da)
4.79
ALogP
6
HBA
3
HBD
95.0
PSA (Ų)
0.26
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 7.83 | 7.83 | 14.8 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.44 | 6.44 | 363.1 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.27 | 6.27 | 537.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 14.79 | nM | 7.83 | Binding affinity against Opioid receptor delta 1 from rat brain membranes using ... | 15743203 |
| Mu-type opioid receptor | Ki | = | 363.08 | nM | 6.44 | Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H... | 15743203 |
| Kappa-type opioid receptor | Ki | = | 537.03 | nM | 6.27 | Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes... | 15743203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15743203 | 10.1021/jm049117e | Delta-type opioid receptor | 1 |
| 15743203 | 10.1021/jm049117e | Mu-type opioid receptor | 1 |
| 15743203 | 10.1021/jm049117e | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine