Compound Detail
CHEMBL3590498
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Cc1ccc(-c2ccc(C#Cc3cccc(C#Cc4ccc(-c5ccc(C)cc5)cc4)[n+]3C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3590498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHSPIKQYPLRMDQ-UHFFFAOYSA-M |
| Parent Compound | CHEMBL3590673 |
| Active Moiety | CHEMBL3590673 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
7.26
ALogP
0
HBA
0
HBD
3.9
PSA (Ų)
0.19
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.36
Ki 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 6.52 | 6.52 | 303.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Kd | 6.36 | 6.36 | 440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 303.0 | nM | 6.52 | Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membra... | 26125327 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Kd | = | 440.0 | nM | 6.36 | Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as ... | 26125327 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26125327 | 10.1021/acs.jmedchem.5b00518 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 5 |
Data from ChEMBL 36 via Core Engine