Compound Detail
CHEMBL1093044
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Basic Information
| ChEMBL ID | CHEMBL1093044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMZBJCIUNPGQKF-ZDUSSCGKSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
296.4
MW (Da)
4.21
ALogP
3
HBA
1
HBD
24.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.01
Ki 2 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 8.01 | 8.01 | 9.8 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.19 | 5.19 | 6500.0 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2D6 | IC50 | = | 9.8 | nM | 8.01 | Inhibition of recombinant CYP2D6 after 30 mins by fluorescence assay | 20188547 |
| Muscarinic acetylcholine receptor M1 | IC50 | = | 3700.0 | nM | 5.43 | Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expres... | 20188547 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 6500.0 | nM | 5.19 | Inhibition of human ERG expressed in HEK cells assessed as blockade of potassium... | 20188547 |
| Histamine H1 receptor | Ki | = | 32000.0 | nM | 4.5 | Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO... | 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