Compound Detail
CHEMBL549433
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Basic Information
| ChEMBL ID | CHEMBL549433 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYOXBGHALUHPAP-JTHBVZDNSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
383.6
MW (Da)
5.56
ALogP
4
HBA
0
HBD
21.7
PSA (Ų)
0.58
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.23
Ki 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 7.96 | 7.96 | 11.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | IC50 | = | 5.9 | nM | 8.23 | Inverse agonist activity at human cloned histamine H3 receptor assessed as inhib... | 19520574 |
| Histamine H3 receptor | Ki | = | 6.0 | nM | 8.22 | Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor ... | 21802950 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of [35S]MK499 binding to human ERG transfected in HEK293 cells by mic... | 19520574 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 11.0 | nM | 7.96 | Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding... | 21802950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19520574 | 10.1016/j.bmcl.2009.05.101 | Histamine H3 receptor | 1 |
| 19520574 | 10.1016/j.bmcl.2009.05.101 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 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