Compound Detail
CHEMBL4109652
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CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(Br)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL4109652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQPMWEQJZNJYEY-VTPACTEHSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
550.5
MW (Da)
5.89
ALogP
4
HBA
0
HBD
30.9
PSA (Ų)
0.43
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.02
Ki 2 meas. best 9.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.62 | 9.62 | 0.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.02 | 8.02 | 9.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.31 | 7.31 | 49.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 6.87 | 6.87 | 135.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.57 | 6.57 | 266.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.24 | nM | 9.62 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Kappa-type opioid receptor | EC50 | = | 9.46 | nM | 8.02 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Mu-type opioid receptor | Ki | = | 49.26 | nM | 7.31 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Delta-type opioid receptor | EC50 | = | 135.49 | nM | 6.87 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Mu-type opioid receptor | EC50 | = | 266.83 | nM | 6.57 | Functional Assay: [35S]GTPgammaS functional assays were conducted using freshly ... | - |
Data from ChEMBL 36 via Core Engine