Compound Detail
CHEMBL1094029
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
Basic Information
| ChEMBL ID | CHEMBL1094029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFGRVRCTCWRWNN-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
442.4
MW (Da)
5.89
ALogP
2
HBA
1
HBD
35.6
PSA (Ų)
0.64
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.73
Ki 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 7.85 | 7.85 | 14.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.73 | 6.73 | 188.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 14.0 | nM | 7.85 | Antagonist activity at human recombinant histamine 3 receptor | 20188550 |
| Histamine H3 receptor | Ki | = | 14.0 | nM | 7.85 | Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor ... | 21802950 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 188.0 | nM | 6.73 | Inhibition of human ERG by ion works assay | 20188550 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 188.0 | nM | 6.73 | Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding... | 21802950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20188550 | 10.1016/j.bmcl.2010.01.121 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 20188550 | 10.1016/j.bmcl.2010.01.121 | Histamine H3 receptor | 1 |
| 21802950 | 10.1016/j.bmcl.2011.07.006 | No relevant target | 1 |
| 21802950 | 10.1016/j.bmcl.2011.07.006 | Histamine H3 receptor | 1 |
| 21802950 | 10.1016/j.bmcl.2011.07.006 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine