Compound Detail
CHEMBL4647583
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Cc1cc(C)c(N(Cc2ccccc2)C(=O)CCN2CC[C@@]3(C)c4cc(O)ccc4C[C@@H]2[C@@H]3C)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL4647583 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXNAGUTWCPKIKB-MWWWQXCZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
496.7
MW (Da)
6.47
ALogP
3
HBA
1
HBD
43.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.35 | 6.35 | 444.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.3 | 6.3 | 504.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 444.0 | nM | 6.35 | Displacement of [3H]-U69,593 from KOR in guinea pig brain membranes incubated fo... | 32435370 |
| Mu-type opioid receptor | Ki | = | 504.0 | nM | 6.3 | Displacement of [3H]-DAMGO from MOR in rat brain membranes incubated for 45 mins... | 32435370 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32435370 | 10.1021/acsmedchemlett.9b00549 | Mu-type opioid receptor | 1 |
| 32435370 | 10.1021/acsmedchemlett.9b00549 | Delta-type opioid receptor | 1 |
| 32435370 | 10.1021/acsmedchemlett.9b00549 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine