Compound Detail
CHEMBL1091777
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Basic Information
| ChEMBL ID | CHEMBL1091777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAWDUHFGBOIYCO-CQSZACIVSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
310.5
MW (Da)
4.55
ALogP
3
HBA
0
HBD
16.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.31
Ki 1 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
| Histamine H1 receptor CHEMBL231 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 490.0 | nM | 6.31 | Inhibition of human ERG expressed in HEK cells assessed as blockade of potassium... | 20188547 |
| Histamine H1 receptor | IC50 | = | 3500.0 | nM | 5.46 | Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO... | 20188547 |
| Cytochrome P450 3A4 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of recombinant CYP3A4 after 30 mins by fluorescence assay | 20188547 |
| Cytochrome P450 2D6 | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of recombinant CYP2D6 after 30 mins by fluorescence assay | 20188547 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 28000.0 | nM | 4.55 | Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expres... | 20188547 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20188547 | 10.1016/j.bmcl.2010.01.134 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 20188547 | 10.1016/j.bmcl.2010.01.134 | Histamine H1 receptor | 1 |
| 20188547 | 10.1016/j.bmcl.2010.01.134 | Muscarinic acetylcholine receptor M1 | 1 |
| 20188547 | 10.1016/j.bmcl.2010.01.134 | Cytochrome P450 2D6 | 1 |
| 20188547 | 10.1016/j.bmcl.2010.01.134 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine