Compound Detail
CHEMBL4127458
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Basic Information
| ChEMBL ID | CHEMBL4127458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRWWXYPLGSDQJG-GOSISDBHSA-N |
4
Targets
5
Activities
2
Assay Types
2
PK Parameters
12
Publications
0
Known Names
Molecular Properties
407.9
MW (Da)
3.90
ALogP
5
HBA
1
HBD
71.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.55
Ki 1 meas. best 4.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proprotein convertase subtilisin/kexin type 9 CHEMBL2929 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| 80S Ribosome CHEMBL3987582 | IC50 | 5.55 | 5.55 | 2820.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 4.42 | 4.42 | 38200.0 | 1 |
| Bone marrow cell CHEMBL4296515 | IC50 | 4.36 | 4.36 | 43700.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.22 | 4.22 | 59800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
| Fu | 0.41 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 80S Ribosome | IC50 | = | 2820.0 | nM | 5.55 | Binding affinity to 80S ribosome in human HuH7 cells assessed as inhibition of P... | 29878763 |
| Proprotein convertase subtilisin/kexin type 9 | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of PCSK9 translation in human THP-1 cells by AlphaLISA assay | 35059124 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 38200.0 | nM | 4.42 | Inhibition of dofetilide binding to human ERG by fluorescence polarization assay | 29878763 |
| Bone marrow cell | IC50 | = | 43700.0 | nM | 4.36 | Cytotoxicity against rat bone marrow cells assessed as reduction in cell viabili... | 29878763 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 59800.0 | nM | 4.22 | Inhibition of human ERG by patch clamp method | 29878763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29878763 | 10.1021/acs.jmedchem.8b00650 | ADMET | 5 |
| 35059124 | 10.1021/acsmedchemlett.1c00396 | Unchecked | 5 |
| 29878763 | 10.1021/acs.jmedchem.8b00650 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 29878763 | 10.1021/acs.jmedchem.8b00650 | No relevant target | 1 |
| 29878763 | 10.1021/acs.jmedchem.8b00650 | Cytochrome P450 1A2 | 1 |
| 29878763 | 10.1021/acs.jmedchem.8b00650 | Cytochrome P450 2D6 | 1 |
| 29878763 | 10.1021/acs.jmedchem.8b00650 | Cytochrome P450 2C9 | 1 |
| 29878763 | 10.1021/acs.jmedchem.8b00650 | Cytochrome P450 3A4 | 1 |
| 29878763 | 10.1021/acs.jmedchem.8b00650 | 80S Ribosome | 1 |
| 29878763 | 10.1021/acs.jmedchem.8b00650 | Bone marrow cell | 1 |
| 35059124 | 10.1021/acsmedchemlett.1c00396 | THP-1 | 1 |
| 35059124 | 10.1021/acsmedchemlett.1c00396 | Proprotein convertase subtilisin/kexin type 9 | 1 |
Data from ChEMBL 36 via Core Engine