Compound Detail
CHEMBL1222717
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Basic Information
| ChEMBL ID | CHEMBL1222717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZHXRHBJNZARCMY-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
2.92
ALogP
7
HBA
0
HBD
72.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.96
Kd 1 meas. best 8.8
Ki 1 meas. best 8.7
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 | 8.7 | 8.7 | 2.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.96 | 4.96 | 11000.0 | 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 | Antagonist activity at histamine H3 receptor in electrically-stimulated guinea p... | 20685118 |
| Histamine H3 receptor | Ki | = | 2.0 | nM | 8.7 | Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea ... | 20685118 |
| Cytochrome P450 3A4 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of CYP3A4 in human liver microsomes | 20685118 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20685118 | 10.1016/j.bmcl.2010.07.052 | Histamine H3 receptor | 2 |
| 20685118 | 10.1016/j.bmcl.2010.07.052 | Cytochrome P450 2D6 | 1 |
| 20685118 | 10.1016/j.bmcl.2010.07.052 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine