Compound Detail
CHEMBL5787972
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COCCOCCOCCOCCOCCOCCOCCNc1ccc2c(c1)[C@@]1(C)CCCN(CC3CC3)[C@H](C2=O)[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL5787972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLQLMZRGMGJCLD-ZOCSDWEKSA-N |
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
620.8
MW (Da)
3.81
ALogP
10
HBA
1
HBD
97.0
PSA (Ų)
0.17
QED
1
Ro5 Violations
24
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.91
IC50 1 meas. best 5.48
Ki 1 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.91 | 6.91 | 122.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.11 | 6.11 | 769.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 5.48 | 5.48 | 3333.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 122.0 | nM | 6.91 | cAMP Accumulation Assay: Inhibition of cAMP accumulation by select compounds was... | - |
| Kappa-type opioid receptor | Ki | = | 769.0 | nM | 6.11 | Radioligand Competition Binding Assay: The binding affinities of certain compoun... | - |
| Kappa-type opioid receptor | IC50 | = | 3333.0 | nM | 5.48 | Radioligand Competition Binding Assay: The binding affinities of certain compoun... | - |
Data from ChEMBL 36 via Core Engine