Compound Detail
CHEMBL1222649
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Basic Information
| ChEMBL ID | CHEMBL1222649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZTTZMXOZUZREU-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
2.81
ALogP
6
HBA
0
HBD
63.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.12
Kd 1 meas. best 8.3
Ki 1 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL5076 | Ki | 8.37 | 8.37 | 4.3 | 1 |
| Histamine H3 receptor CHEMBL5076 | Kd | 8.3 | 8.3 | 5.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 4.3 | nM | 8.37 | Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea ... | 20685118 |
| Histamine H3 receptor | Kd | = | 5.012 | nM | 8.3 | Antagonist activity at histamine H3 receptor in electrically-stimulated guinea p... | 20685118 |
| Cytochrome P450 3A4 | IC50 | = | 7500.0 | nM | 5.12 | 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