Compound Detail
CHEMBL3590499
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc(-c2ccc(C#Cc3cccc(C#Cc4ccc(-c5ccc(OC)cc5)cc4)[n+]3C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3590499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKICHFGDUNWGML-UHFFFAOYSA-M |
| Parent Compound | CHEMBL3590678 |
| Active Moiety | CHEMBL3590678 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
6.66
ALogP
2
HBA
0
HBD
22.3
PSA (Ų)
0.20
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.98
Ki 1 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Kd | 6.98 | 6.98 | 105.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 6.61 | 6.61 | 247.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Kd | = | 105.0 | nM | 6.98 | Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as ... | 26125327 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 247.0 | nM | 6.61 | Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membra... | 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