Compound Detail
CHEMBL5852665
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COCCOCCOCCOCCOCCNc1ccc2c(c1)[C@@]1(C)CCCN(CC3CC3)[C@H](C2=O)[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL5852665 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTNVHHCLDVGAOI-TVHSXNCYSA-N |
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
532.7
MW (Da)
3.78
ALogP
8
HBA
1
HBD
78.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.86
IC50 1 meas. best 5.62
Ki 1 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.86 | 6.86 | 139.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.26 | 6.26 | 549.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 5.62 | 5.62 | 2380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 139.0 | nM | 6.86 | cAMP Accumulation Assay: Inhibition of cAMP accumulation by select compounds was... | - |
| Kappa-type opioid receptor | Ki | = | 549.0 | nM | 6.26 | Radioligand Competition Binding Assay: The binding affinities of certain compoun... | - |
| Kappa-type opioid receptor | IC50 | = | 2380.0 | nM | 5.62 | Radioligand Competition Binding Assay: The binding affinities of certain compoun... | - |
Data from ChEMBL 36 via Core Engine