Compound Detail
CHEMBL4110639
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CO[C@]12CC[C@@]3(C[C@@H]1COc1ccc(-n4ccnc4)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL4110639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMCMYWCDPYASBI-UDCNLKFVSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
539.7
MW (Da)
4.88
ALogP
7
HBA
1
HBD
69.0
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.05
EC50 1 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 10.05 | 10.05 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.03 | 9.03 | 0.9 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 5.22 | 5.22 | 6061.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.09 | nM | 10.05 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Mu-type opioid receptor | Ki | = | 0.93 | nM | 9.03 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Delta-type opioid receptor | Ki | = | 2.38 | nM | 8.62 | Radioligand Dose-Displacement Binding Assay: Delta-opioid Receptor Binding Assay... | - |
| Delta-type opioid receptor | EC50 | = | 6061.62 | nM | 5.22 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
Data from ChEMBL 36 via Core Engine