Compound Detail
CHEMBL4112287
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COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4C(C)(C)OCc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL4112287 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKMVNNPISYBZSA-MWDYHDBRSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
529.7
MW (Da)
5.92
ALogP
5
HBA
0
HBD
40.2
PSA (Ų)
0.42
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.55
Ki 2 meas. best 9.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 9.55 | 9.55 | 0.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.03 | 9.03 | 0.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.75 | 8.75 | 1.8 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.23 | 8.23 | 5.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 0.28 | nM | 9.55 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Kappa-type opioid receptor | Ki | = | 0.93 | nM | 9.03 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Mu-type opioid receptor | Ki | = | 1.76 | nM | 8.75 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Mu-type opioid receptor | EC50 | = | 5.85 | nM | 8.23 | Functional Assay: [35S]GTPgammaS functional assays were conducted using freshly ... | - |
Data from ChEMBL 36 via Core Engine