Compound Detail
CHEMBL3927136
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CC[C@H](C)[C@H](N)C(=O)OC[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
Basic Information
| ChEMBL ID | CHEMBL3927136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGUKEFSLHJXTQC-WLQXWTRFSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
510.7
MW (Da)
3.53
ALogP
7
HBA
2
HBD
94.2
PSA (Ų)
0.52
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.02
Ki 2 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 10.22 | 10.22 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.82 | 9.82 | 0.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 9.02 | 9.02 | 1.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.06 | nM | 10.22 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Mu-type opioid receptor | Ki | = | 0.15 | nM | 9.82 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Kappa-type opioid receptor | EC50 | = | 0.96 | nM | 9.02 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Mu-type opioid receptor | EC50 | = | 5.04 | nM | 8.3 | Functional Assay: [35S]GTPgammaS functional assays were conducted using freshly ... | - |
Data from ChEMBL 36 via Core Engine