Compound Detail
CHEMBL5074927
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CCC(=O)N(CC1(N2CC3CN(Cc4ccccc4)CC3C2)CCOCC1)c1cccc(C(F)(F)F)n1
Basic Information
| ChEMBL ID | CHEMBL5074927 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICOVWBMVDQFOOY-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
4.46
ALogP
5
HBA
0
HBD
48.9
PSA (Ų)
0.54
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.47
Ki 1 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.19 | 7.19 | 64.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 64.0 | nM | 7.19 | Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in ... | 34236190 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of hERG expressed in CHO cells by whole cell patch clamp assay | 34236190 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34236190 | 10.1021/acs.jmedchem.1c00417 | Mu-type opioid receptor | 2 |
| 34236190 | 10.1021/acs.jmedchem.1c00417 | Sigma non-opioid intracellular receptor 1 | 1 |
| 34236190 | 10.1021/acs.jmedchem.1c00417 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine