Compound Detail
CHEMBL3908063
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC[C@H](C)[C@H](N)C(=O)OC[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
Basic Information
| ChEMBL ID | CHEMBL3908063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RIDXTKXFCMVGKG-ZCFIQQTOSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
524.7
MW (Da)
3.84
ALogP
7
HBA
1
HBD
83.2
PSA (Ų)
0.49
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.14
EC50 1 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.14 | 9.14 | 0.7 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.27 | 8.27 | 5.4 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.18 | 7.18 | 66.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.73 | nM | 9.14 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Mu-type opioid receptor | Ki | = | 5.42 | nM | 8.27 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Kappa-type opioid receptor | EC50 | = | 66.44 | nM | 7.18 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
Data from ChEMBL 36 via Core Engine