Compound Detail
CHEMBL4115153
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CO[C@]12CC[C@@]3(C[C@@H]1COCc1cccc(NC(=O)c4ccccc4)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL4115153 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJZSYHINYXYUSQ-AMNGUUIDSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
606.8
MW (Da)
6.09
ALogP
6
HBA
2
HBD
80.3
PSA (Ų)
0.31
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.82
EC50 1 meas. best 9.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.82 | 9.82 | 0.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 9.27 | 9.27 | 0.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.93 | 8.93 | 1.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.15 | nM | 9.82 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Kappa-type opioid receptor | EC50 | = | 0.54 | nM | 9.27 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Mu-type opioid receptor | Ki | = | 1.17 | nM | 8.93 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
Data from ChEMBL 36 via Core Engine