Compound Detail
CHEMBL343822
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Basic Information
| ChEMBL ID | CHEMBL343822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUJBUUDUXGDXLW-UHFFFAOYSA-N |
5
Targets
5
Activities
3
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
412.4
MW (Da)
5.07
ALogP
3
HBA
0
HBD
42.9
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.32
Ki 2 meas. best 5.96
EC50 1 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Potassium voltage-gated channel subfamily KQT member 2 CHEMBL2476 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| Rattus norvegicus CHEMBL376 | EC50 | 6.08 | 6.08 | 830.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL2094251 | Ki | 5.41 | 5.41 | 3900.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Potassium voltage-gated channel subfamily KQT member 2 | IC50 | = | 48.0 | nM | 7.32 | Inhibition of Kv7.2 in human HEK293 cells incubated for 1 hr by thallium flux as... | 31668424 |
| Rattus norvegicus | EC50 | = | 830.0 | nM | 6.08 | Compound was tested in vitro for its ability to enhance the K+-stimulated releas... | 9804701 |
| Alpha-1A adrenergic receptor | Ki | = | 1100.0 | nM | 5.96 | Inhibition of alpha1A adrenergic receptor (unknown origin) | 31668424 |
| Adrenergic receptor alpha-1 | Ki | = | 3900.0 | nM | 5.41 | Inhibition of alpha1 adrenergic receptor (unknown origin) | 31668424 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of ERG in human HEK293 cells incubated for 1 hr by thallium flux assa... | 31668424 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9804701 | 10.1021/jm9803424 | Rattus norvegicus | 4 |
| 31668424 | 10.1016/j.bmcl.2019.126681 | Adrenergic receptor alpha-1 | 2 |
| 31668424 | 10.1016/j.bmcl.2019.126681 | Alpha-1A adrenergic receptor | 2 |
| 31668424 | 10.1016/j.bmcl.2019.126681 | No relevant target | 2 |
| 31668424 | 10.1016/j.bmcl.2019.126681 | Cytochrome P450 3A4 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 32182061 | 10.1021/acs.jmedchem.9b01877 | No relevant target | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 31668424 | 10.1016/j.bmcl.2019.126681 | HEK293 | 1 |
| 31668424 | 10.1016/j.bmcl.2019.126681 | HepG2 | 1 |
| 31668424 | 10.1016/j.bmcl.2019.126681 | ADMET | 1 |
| 31668424 | 10.1016/j.bmcl.2019.126681 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 31668424 | 10.1016/j.bmcl.2019.126681 | Potassium voltage-gated channel subfamily KQT member 2 | 1 |
| 31668424 | 10.1016/j.bmcl.2019.126681 | Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine