Compound Detail
CHEMBL5179034
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Basic Information
| ChEMBL ID | CHEMBL5179034 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PERDLRSXOLOKKO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
10
PK Parameters
8
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
4.06
ALogP
8
HBA
3
HBD
117.9
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.29 | 4.29 | 51500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 778.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 84.4 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 44.3 | mL.min-1.g-1 | Homo sapiens |
| CL | 86.8 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 34.5 | % | Rattus norvegicus |
| F | 30.7 | % | Homo sapiens |
| MRT | 4.4 | hr | Rattus norvegicus |
| T1/2 | 0.415 | hr | Rattus norvegicus |
| T1/2 | 0.7917 | hr | Homo sapiens |
| T1/2 | 4.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 51500.0 | nM | 4.29 | Inhibition of hERG potassium channel assessed as maximum inhibition rate at -80 ... | 34080858 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34080858 | 10.1021/acs.jmedchem.1c00621 | ADMET | 11 |
| 34080858 | 10.1021/acs.jmedchem.1c00621 | Escherichia coli | 5 |
| 34080858 | 10.1021/acs.jmedchem.1c00621 | Pseudomonas aeruginosa | 3 |
| 34080858 | 10.1021/acs.jmedchem.1c00621 | Klebsiella pneumoniae | 3 |
| 34080858 | 10.1021/acs.jmedchem.1c00621 | Staphylococcus aureus | 2 |
| 34080858 | 10.1021/acs.jmedchem.1c00621 | Staphylococcus epidermidis | 2 |
| 34080858 | 10.1021/acs.jmedchem.1c00621 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 34080858 | 10.1021/acs.jmedchem.1c00621 | Acinetobacter baumannii | 2 |
Data from ChEMBL 36 via Core Engine