Compound Detail
CHEMBL4533299
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Basic Information
| ChEMBL ID | CHEMBL4533299 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMZDDENSUUROPR-GOSISDBHSA-N |
3
Targets
4
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
477.0
MW (Da)
3.29
ALogP
8
HBA
1
HBD
101.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.07
Ki 1 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 80S Ribosome CHEMBL3987582 | IC50 | 6.07 | 5.855 | 850.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.23 | 5.23 | 5900.0 | 1 |
| Bone marrow cell CHEMBL4296515 | IC50 | 4.57 | 4.57 | 27100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.3 | 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 | = | 850.0 | nM | 6.07 | Binding affinity to 80S ribosome in human HuH7 cells harboring human PCSK9 (1 to... | 30482620 |
| 80S Ribosome | IC50 | = | 2270.0 | nM | 5.64 | Binding affinity to 80S ribosome in human HeLa cells lysates using human full le... | 30482620 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 5900.0 | nM | 5.23 | Binding affinity to human ERG by dofetilide fluorescence polarization binding as... | 30482620 |
| Bone marrow cell | IC50 | = | 27100.0 | nM | 4.57 | Cytotoxicity against rat bone marrow cells assessed as reduction in cell viabili... | 30482620 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30482620 | 10.1016/j.bmcl.2018.10.029 | 80S Ribosome | 2 |
| 30482620 | 10.1016/j.bmcl.2018.10.029 | ADMET | 2 |
| 30482620 | 10.1016/j.bmcl.2018.10.029 | No relevant target | 1 |
| 30482620 | 10.1016/j.bmcl.2018.10.029 | Bone marrow cell | 1 |
| 30482620 | 10.1016/j.bmcl.2018.10.029 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine