Compound Detail
CHEMBL202568
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Basic Information
| ChEMBL ID | CHEMBL202568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAFNRJAFKSSKNK-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
494.5
MW (Da)
4.48
ALogP
5
HBA
3
HBD
79.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.0
Ki 1 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.32 | 5.32 | 4800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 1.0 | nM | 9.0 | Displacement of [125I]-labeled substance P from cloned human NK1 receptor expres... | 16307878 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 4800.0 | nM | 5.32 | Displacement of [35S]-labeled MK499 from cloned hERG potassium channel expressed... | 16307878 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16307878 | 10.1016/j.bmcl.2005.11.026 | Substance-P receptor | 1 |
| 16307878 | 10.1016/j.bmcl.2005.11.026 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 16307878 | 10.1016/j.bmcl.2005.11.026 | Gerbil, jird | 1 |
Data from ChEMBL 36 via Core Engine