Compound Detail
CHEMBL204742
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Basic Information
| ChEMBL ID | CHEMBL204742 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZFIDGVZHUZMLV-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
411.6
MW (Da)
3.15
ALogP
5
HBA
1
HBD
74.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.7
Kd 1 meas. best 7.7
Ki 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL5076 | Kd | 7.7 | 7.7 | 19.9 | 1 |
| Histamine H3 receptor CHEMBL5076 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Kd | = | 19.95 | nM | 7.7 | Antagonistic activity against histamine H3 receptor in guinea pig ileum | 16297617 |
| Histamine H3 receptor | Ki | = | 24.0 | nM | 7.62 | Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 recepto... | 16297617 |
| Cytochrome P450 2D6 | IC50 | = | 2000.0 | nM | 5.7 | 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