Compound Detail
CHEMBL495094
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Basic Information
| ChEMBL ID | CHEMBL495094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAPBXZGMTDKOBE-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
3.82
ALogP
4
HBA
2
HBD
61.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.85
IC50 1 meas. best 4.22
Ki 1 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 1.5 | nM | 8.82 | Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells | 18788723 |
| Delta-type opioid receptor | EC50 | = | 140.0 | nM | 6.85 | Agonist activity at human delta opioid receptor in CHO cells assessed as stimula... | 18788723 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 60000.0 | nM | 4.22 | Inhibition of human ERG channel in HEK293 cells by voltage-clamp method | 18788723 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18788723 | 10.1021/jm8008986 | Delta-type opioid receptor | 2 |
| 18788723 | 10.1021/jm8008986 | Kappa-type opioid receptor | 1 |
| 18788723 | 10.1021/jm8008986 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 18788723 | 10.1021/jm8008986 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine