Compound Detail
CHEMBL4085169
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Basic Information
| ChEMBL ID | CHEMBL4085169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLQQKIRNNFFGMN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4116668 |
| Active Moiety | CHEMBL4116668 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
405.9
MW (Da)
3.81
ALogP
3
HBA
3
HBD
84.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.39
IC50 1 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Danio rerio CHEMBL613963 | EC50 | 6.39 | 6.39 | 410.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.46 | 5.46 | 3510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Danio rerio | EC50 | = | 410.0 | nM | 6.39 | Protection against neomycin-induced hair cell death in AB zebra fish larvae asse... | 28992413 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3510.0 | nM | 5.46 | Inhibition of human ERG expressed in HEK293 cells assessed as decrease in peak t... | 28992413 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28992413 | 10.1021/acs.jmedchem.7b00932 | Danio rerio | 1 |
| 28992413 | 10.1021/acs.jmedchem.7b00932 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine