Compound Detail
CHEMBL3939745
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CO[C@]12CC[C@@]3(C[C@@H]1COC(=O)[C@H](C)N)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL3939745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMJCUZCZSKADAB-ZLQRJZPTSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
2.51
ALogP
7
HBA
2
HBD
94.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.85
EC50 1 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.85 | 9.85 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.59 | 8.59 | 2.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.14 | nM | 9.85 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Mu-type opioid receptor | Ki | = | 1.4 | nM | 8.85 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Kappa-type opioid receptor | EC50 | = | 2.59 | nM | 8.59 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
Data from ChEMBL 36 via Core Engine