Compound Detail
CHEMBL1090176
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Basic Information
| ChEMBL ID | CHEMBL1090176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHYWGVZKOTTYSZ-OAHLLOKOSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
337.5
MW (Da)
3.86
ALogP
4
HBA
0
HBD
38.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.42
Ki 2 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL231 | Ki | 8.57 | 8.57 | 2.7 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.96 | 4.96 | 11000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | Ki | = | 2.7 | nM | 8.57 | Binding affinity at histamine H1 receptor | 20227880 |
| Histamine H1 receptor | Ki | = | 2.7 | nM | 8.57 | Inhibition of histamine H1 receptor | 20800486 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of human ERG by patch clamp assay | 20227880 |
| Cytochrome P450 2D6 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of CYP2D6 | 20227880 |
| Cytochrome P450 2D6 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of CYP2D6 | 20800486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20800486 | 10.1016/j.bmcl.2010.07.117 | Unchecked | 5 |
| 20227880 | 10.1016/j.bmcl.2010.02.055 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 20227880 | 10.1016/j.bmcl.2010.02.055 | Histamine H1 receptor | 1 |
| 20227880 | 10.1016/j.bmcl.2010.02.055 | Muscarinic acetylcholine receptor M1 | 1 |
| 20227880 | 10.1016/j.bmcl.2010.02.055 | Cytochrome P450 2D6 | 1 |
| 20227880 | 10.1016/j.bmcl.2010.02.055 | Cytochrome P450 3A4 | 1 |
| 20227880 | 10.1016/j.bmcl.2010.02.055 | Unchecked | 1 |
| 20800486 | 10.1016/j.bmcl.2010.07.117 | Cytochrome P450 2D6 | 1 |
| 20800486 | 10.1016/j.bmcl.2010.07.117 | Cytochrome P450 3A4 | 1 |
| 20800486 | 10.1016/j.bmcl.2010.07.117 | Histamine H1 receptor | 1 |
| 20800486 | 10.1016/j.bmcl.2010.07.117 | Histamine H2 receptor | 1 |
| 20800486 | 10.1016/j.bmcl.2010.07.117 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine