Compound Detail
CHEMBL4106985
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CO[C@]12CC[C@@]3(C[C@@H]1COCc1cc4ccccc4s1)[C@H]1Cc4ccc(OCCO)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL4106985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLVRCDVMIOGLTN-NNSRDABESA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
587.8
MW (Da)
5.71
ALogP
7
HBA
1
HBD
60.4
PSA (Ų)
0.33
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.6
EC50 3 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.12 | 8.12 | 7.6 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.56 | 6.56 | 277.6 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 5.49 | 5.49 | 3230.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 5.09 | 5.09 | 8113.7 | 1 |
| Opioid growth factor receptor-like protein 1 CHEMBL3638334 | Ki | 5.01 | 5.01 | 9736.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 2.51 | nM | 8.6 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Mu-type opioid receptor | Ki | = | 6.29 | nM | 8.2 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Kappa-type opioid receptor | EC50 | = | 7.62 | nM | 8.12 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Delta-type opioid receptor | Ki | = | 277.58 | nM | 6.56 | Radioligand Dose-Displacement Binding Assay: Delta-opioid Receptor Binding Assay... | - |
| Mu-type opioid receptor | EC50 | = | 3230.49 | nM | 5.49 | Functional Assay: [35S]GTPgammaS functional assays were conducted using freshly ... | - |
| Delta-type opioid receptor | EC50 | = | 8113.67 | nM | 5.09 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Opioid growth factor receptor-like protein 1 | Ki | = | 9736.84 | nM | 5.01 | Radioligand Dose-Displacement Binding Assay: Radioligand binding assays (screeni... | - |
Data from ChEMBL 36 via Core Engine