Compound Detail
CHEMBL4127311
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Basic Information
| ChEMBL ID | CHEMBL4127311 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJZYTRQUCQPGSU-GOSISDBHSA-N |
5
Targets
6
Activities
3
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
436.9
MW (Da)
3.66
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.53
EC50 1 meas. best 4.41
Ki 1 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 80S Ribosome CHEMBL3987582 | IC50 | 5.53 | 5.53 | 2970.0 | 1 |
| Proprotein convertase subtilisin/kexin type 9 CHEMBL2929 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 4.85 | 4.85 | 14100.0 | 1 |
| Bone marrow cell CHEMBL4296515 | IC50 | 4.52 | 4.52 | 30100.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.41 | 4.41 | 39000.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.37 | 4.37 | 43200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 18.2 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 80S Ribosome | IC50 | = | 2970.0 | nM | 5.53 | Binding affinity to 80S ribosome in human HuH7 cells assessed as inhibition of P... | 29878763 |
| Proprotein convertase subtilisin/kexin type 9 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of PCSK9 translation in human THP-1 cells by AlphaLISA assay | 35059124 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 14100.0 | nM | 4.85 | Inhibition of dofetilide binding to human ERG by fluorescence polarization assay | 29878763 |
| Bone marrow cell | IC50 | = | 30100.0 | nM | 4.52 | Cytotoxicity against rat bone marrow cells assessed as reduction in cell viabili... | 29878763 |
| Unchecked | EC50 | = | 39000.0 | nM | 4.41 | Increase in CD33 level in human THP-1 cell surface incubated for 48 to 72 hrs by... | 35059124 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 43200.0 | nM | 4.37 | Inhibition of human ERG by patch clamp method | 29878763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | ADMET | 1 |
| 29878763 | 10.1021/acs.jmedchem.8b00650 | 80S Ribosome | 1 |
| 29878763 | 10.1021/acs.jmedchem.8b00650 | Bone marrow cell | 1 |
| 29878763 | 10.1021/acs.jmedchem.8b00650 | Rattus norvegicus | 1 |
| 29878763 | 10.1021/acs.jmedchem.8b00650 | Rhesus monkey | 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