Compound Detail
CHEMBL425994
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Basic Information
| ChEMBL ID | CHEMBL425994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKJWHIKEQTVYTN-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
419.6
MW (Da)
4.69
ALogP
6
HBA
1
HBD
53.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.52
EC50 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | EC50 | 9.7 | 9.7 | 0.2 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Histamine H3 receptor CHEMBL4124 | Ki | 8.01 | 8.01 | 9.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | EC50 | = | 0.2 | nM | 9.7 | Inverse agonist activity at human histamine H3 receptor by GTP gammaS assay | 17498953 |
| Histamine H3 receptor | Ki | = | 0.3 | nM | 9.52 | Binding affinity to human histamine H3 receptor | 17498953 |
| Histamine H3 receptor | Ki | = | 9.8 | nM | 8.01 | Binding affinity to rat histamine H3 receptor | 17498953 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17498953 | 10.1016/j.bmcl.2007.04.056 | Histamine H3 receptor | 3 |
| 17498953 | 10.1016/j.bmcl.2007.04.056 | Histamine H2 receptor | 1 |
| 17498953 | 10.1016/j.bmcl.2007.04.056 | Histamine H1 receptor | 1 |
| 17498953 | 10.1016/j.bmcl.2007.04.056 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine