Compound Detail
CHEMBL4638202
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Basic Information
| ChEMBL ID | CHEMBL4638202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODNMDXGBWTYGGY-NDEPHWFRSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
4.78
ALogP
4
HBA
3
HBD
93.5
PSA (Ų)
0.31
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.57
EC50 1 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL5980 | EC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Genome polyprotein CHEMBL5419 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
| Genome polyprotein CHEMBL5980 | IC50 | 4.52 | 4.295 | 30000.0 | 2 |
| NS3 CHEMBL5705861 | IC50 | 4.14 | 4.14 | 72276.0 | 1 |
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 4.13 | 4.115 | 73250.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Genome polyprotein | EC50 | = | 4200.0 | nM | 5.38 | Inhibition of Dengue virus serotype 2 NS2B-NS3 protease transfected in human HeL... | 32605372 |
| Genome polyprotein | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL... | 32605372 |
| Genome polyprotein | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia... | 32605372 |
| NS3 | IC50 | = | 72276.0 | nM | 4.14 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Nonstructural protein 3 | IC50 | = | 73250.0 | nM | 4.13 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Nonstructural protein 3 | IC50 | = | 80081.0 | nM | 4.1 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Genome polyprotein | IC50 | = | 84627.0 | nM | 4.07 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32605372 | 10.1021/acs.jmedchem.0c00413 | Genome polyprotein | 6 |
| - | 10.6019/CHEMBL5606458 | Nonstructural protein 3 | 3 |
| - | 10.6019/CHEMBL5606460 | Genome polyprotein | 3 |
| - | 10.6019/CHEMBL5604062 | Nonstructural protein 3 | 2 |
| - | 10.6019/CHEMBL5661955 | ADMET | 2 |
| 32605372 | 10.1021/acs.jmedchem.0c00413 | HeLa | 1 |
| 32605372 | 10.1021/acs.jmedchem.0c00413 | Trypsin | 1 |
| 32605372 | 10.1021/acs.jmedchem.0c00413 | Prothrombin | 1 |
| - | 10.6019/CHEMBL5604063 | Genome polyprotein | 1 |
| - | 10.6019/CHEMBL5604061 | NS3 | 1 |
| - | 10.6019/CHEMBL5661943 | dengue virus type 2 | 1 |
Data from ChEMBL 36 via Core Engine