Compound Detail
CHEMBL4126496
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Basic Information
| ChEMBL ID | CHEMBL4126496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCBJOOXWTIJJTO-GOSISDBHSA-N |
5
Targets
6
Activities
3
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
447.9
MW (Da)
3.57
ALogP
7
HBA
1
HBD
88.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.35
EC50 1 meas. best 5.36
Ki 1 meas. best 4.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 80S Ribosome CHEMBL3987582 | IC50 | 6.35 | 6.2 | 450.0 | 2 |
| Proprotein convertase subtilisin/kexin type 9 CHEMBL2929 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Bone marrow cell CHEMBL4296515 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.36 | 5.36 | 4400.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 4.47 | 4.47 | 34000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 38.5 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 9.0 | 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 | = | 450.0 | nM | 6.35 | Binding affinity to 80S ribosome in human HuH7 cells harboring pCMV-truncated hu... | 29878763 |
| 80S Ribosome | IC50 | = | 900.0 | nM | 6.05 | Binding affinity to 80S ribosome in human HuH7 cells assessed as inhibition of P... | 29878763 |
| Proprotein convertase subtilisin/kexin type 9 | IC50 | = | 900.0 | nM | 6.05 | Inhibition of PCSK9 translation in human THP-1 cells by AlphaLISA assay | 35059124 |
| Bone marrow cell | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity against rat bone marrow cells assessed as reduction in cell viabili... | 29878763 |
| Unchecked | EC50 | = | 4400.0 | nM | 5.36 | Modulation of CD33 pre-mRNA splicing in human K562 cells assessed as induction o... | 35059124 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 34000.0 | nM | 4.47 | Inhibition of dofetilide binding to human ERG by fluorescence polarization assay | 29878763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35059124 | 10.1021/acsmedchemlett.1c00396 | Unchecked | 3 |
| 29878763 | 10.1021/acs.jmedchem.8b00650 | ADMET | 2 |
| 29878763 | 10.1021/acs.jmedchem.8b00650 | 80S Ribosome | 2 |
| 29878763 | 10.1021/acs.jmedchem.8b00650 | No relevant target | 1 |
| 29878763 | 10.1021/acs.jmedchem.8b00650 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 29878763 | 10.1021/acs.jmedchem.8b00650 | Unchecked | 1 |
| 29878763 | 10.1021/acs.jmedchem.8b00650 | Bone marrow cell | 1 |
| 35059124 | 10.1021/acsmedchemlett.1c00396 | Proprotein convertase subtilisin/kexin type 9 | 1 |
Data from ChEMBL 36 via Core Engine