Compound Detail
CHEMBL4114523
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CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(C(=O)O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL4114523 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTOSFWCWCBOHMN-ZZVPPEEFSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
4.83
ALogP
5
HBA
1
HBD
68.2
PSA (Ų)
0.54
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.8
EC50 1 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.54 | 6.54 | 287.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.96 | 5.96 | 1102.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.52 | 5.52 | 3001.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 1.58 | nM | 8.8 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Kappa-type opioid receptor | EC50 | = | 287.53 | nM | 6.54 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Mu-type opioid receptor | Ki | = | 1102.05 | nM | 5.96 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Delta-type opioid receptor | Ki | = | 3001.22 | nM | 5.52 | Radioligand Dose-Displacement Binding Assay: Delta-opioid Receptor Binding Assay... | - |
Data from ChEMBL 36 via Core Engine