Compound Detail
CHEMBL563118
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Basic Information
| ChEMBL ID | CHEMBL563118 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRMVSYUYAWQPOU-GOSISDBHSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
398.6
MW (Da)
4.21
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.64
IC50 1 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL4124 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 2.291 | nM | 8.64 | Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex m... | 19722526 |
| Histamine H3 receptor | Ki | = | 2.512 | nM | 8.6 | Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor ... | 21802950 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 750.0 | nM | 6.12 | Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding... | 21802950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19722526 | 10.1021/jm900857n | Histamine H3 receptor | 1 |
| 19722526 | 10.1021/jm900857n | 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