Compound Detail
CHEMBL3753475
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Basic Information
| ChEMBL ID | CHEMBL3753475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGGOOXADDFSJLX-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
12
PK Parameters
8
Publications
0
Known Names
Molecular Properties
437.6
MW (Da)
4.10
ALogP
4
HBA
0
HBD
36.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.52
IC50 1 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 10.52 | 9.81 | 0.0 | 2 |
| Histamine H3 receptor CHEMBL264 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1429.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1429.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1743.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.03333 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 182.8 | nM | Rattus norvegicus |
| F | 27.0 | % | Rattus norvegicus |
| F | 27.0 | % | Rattus norvegicus |
| T1/2 | 23.49 | hr | Rattus norvegicus |
| T1/2 | 23.49 | hr | Rattus norvegicus |
| Tmax | 6.0 | hr | Rattus norvegicus |
| Vd | 0.013 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 0.03 | nM | 10.52 | Binding affinity to recombinant human H3 receptor | 26731168 |
| Histamine H3 receptor | Ki | = | 0.8 | nM | 9.1 | Displacement of [3H]R-alpha-methyl histamine from recombinant human H3 receptor | 26731168 |
| Histamine H3 receptor | IC50 | = | 4.8 | nM | 8.32 | Antagonist activity at recombinant human H3 receptor expressed on CHO-K1 cells a... | 26731168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26731168 | 10.1016/j.ejmech.2015.12.005 | Rattus norvegicus | 8 |
| 30629436 | 10.1021/acs.jmedchem.8b01280 | ADMET | 8 |
| 26731168 | 10.1016/j.ejmech.2015.12.005 | Histamine H3 receptor | 3 |
| 26731168 | 10.1016/j.ejmech.2015.12.005 | Brain | 3 |
| 26731168 | 10.1016/j.ejmech.2015.12.005 | Plasma | 3 |
| 26731168 | 10.1016/j.ejmech.2015.12.005 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 26731168 | 10.1016/j.ejmech.2015.12.005 | Liver microsome | 2 |
| 26731168 | 10.1016/j.ejmech.2015.12.005 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine