Compound Detail
CHEMBL4106746
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CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(C(N)=O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL4106746 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQCCMURBRBVEDJ-ZZVPPEEFSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
514.7
MW (Da)
4.23
ALogP
5
HBA
1
HBD
74.0
PSA (Ų)
0.57
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.21
Ki 2 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.47 | 9.47 | 0.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 9.21 | 9.21 | 0.6 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 9.15 | 9.15 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.1 | nM | 10.0 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Mu-type opioid receptor | Ki | = | 0.34 | nM | 9.47 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Mu-type opioid receptor | EC50 | = | 0.62 | nM | 9.21 | Functional Assay: [35S]GTPgammaS functional assays were conducted using freshly ... | - |
| Kappa-type opioid receptor | EC50 | = | 0.7 | nM | 9.15 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
Data from ChEMBL 36 via Core Engine