Compound Detail
CHEMBL557054
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Basic Information
| ChEMBL ID | CHEMBL557054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKICFSXEQRMXJB-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
377.5
MW (Da)
3.51
ALogP
4
HBA
1
HBD
54.5
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.52
EC50 1 meas. best 6.82
Ki 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 6.82 | 6.82 | 150.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.36 | 4.36 | 44113.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 2.5 | nM | 8.6 | Displacement of [3H]diprenorphine from human delta opioid receptor expressed in ... | 19694468 |
| Delta-type opioid receptor | EC50 | = | 150.0 | nM | 6.82 | Agonist activity at human delta opioid receptor expressed in CHO cells assessed ... | 19694468 |
| Cytochrome P450 2D6 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of human CYP2D6 by fluorescence-based assay | 19694468 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 44113.0 | nM | 4.36 | Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay | 19694468 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19694468 | 10.1021/jm900773n | Delta-type opioid receptor | 2 |
| 19694468 | 10.1021/jm900773n | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19694468 | 10.1021/jm900773n | Cytochrome P450 2D6 | 1 |
| 19694468 | 10.1021/jm900773n | Mu-type opioid receptor | 1 |
| 19694468 | 10.1021/jm900773n | Kappa-type opioid receptor | 1 |
| 19694468 | 10.1021/jm900773n | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine