Compound Detail
CHEMBL379445
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Basic Information
| ChEMBL ID | CHEMBL379445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOPXQNGVZQOQIJ-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
384.6
MW (Da)
3.98
ALogP
4
HBA
1
HBD
44.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.22
Kd 1 meas. best 8.8
Ki 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL5076 | Kd | 8.8 | 8.8 | 1.6 | 1 |
| Histamine H3 receptor CHEMBL5076 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Kd | = | 1.585 | nM | 8.8 | Antagonistic activity against histamine H3 receptor in guinea pig ileum | 16297617 |
| Histamine H3 receptor | Ki | = | 4.0 | nM | 8.4 | Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 recepto... | 16297617 |
| Cytochrome P450 2D6 | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of CYP2D6 by human liver microsome assay | 16297617 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16297617 | 10.1016/j.bmcl.2005.10.087 | Histamine H3 receptor | 2 |
| 16297617 | 10.1016/j.bmcl.2005.10.087 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine