Compound Detail
CHEMBL220407
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Basic Information
| ChEMBL ID | CHEMBL220407 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDVGYCLZBOMGDE-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
350.5
MW (Da)
1.90
ALogP
3
HBA
1
HBD
55.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.77
Ki 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 7.77 | 7.77 | 17.0 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 17.0 | nM | 7.77 | Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay | 16908150 |
| Histamine H3 receptor | Ki | = | 17.0 | nM | 7.77 | Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor ... | 21802950 |
| Cytochrome P450 2D6 | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of CYP2D6 in human liver microsomes | 16908150 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16908150 | 10.1016/j.bmcl.2006.07.093 | Histamine H3 receptor | 1 |
| 16908150 | 10.1016/j.bmcl.2006.07.093 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 16908150 | 10.1016/j.bmcl.2006.07.093 | Cytochrome P450 1A2 | 1 |
| 16908150 | 10.1016/j.bmcl.2006.07.093 | Cytochrome P450 3A4 | 1 |
| 16908150 | 10.1016/j.bmcl.2006.07.093 | Cytochrome P450 2D6 | 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 |
| 21802950 | 10.1016/j.bmcl.2011.07.006 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine