Compound Detail
CHEMBL3919119
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N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)c1ccccc1)B(O)O
Basic Information
| ChEMBL ID | CHEMBL3919119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSDWYLVZNOVGAG-OALUTQOASA-N |
8
Targets
99
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
454.3
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 93 meas. best 7.19
Ki 4 meas. best 7.4
EC50 2 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 3 CHEMBL4523954 | Ki | 7.4 | 7.4 | 40.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.4 | 7.26 | 40.0 | 3 |
| NS3 CHEMBL5705861 | IC50 | 7.19 | 6.925 | 65.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.18 | 6.9133 | 66.0 | 3 |
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 7.14 | 6.5171 | 73.0 | 28 |
| Genome polyprotein CHEMBL5980 | IC50 | 6.65 | 6.4226 | 222.0 | 53 |
| NS3 protease CHEMBL5705862 | IC50 | 6.51 | 6.505 | 310.0 | 2 |
| NS3 protease CHEMBL5705864 | IC50 | 6.3 | 6.2 | 503.0 | 2 |
| NS3 protease CHEMBL5705863 | IC50 | 6.11 | 6.07 | 784.0 | 3 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.52 | 4.47 | 30000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5604063 | Genome polyprotein | 63 |
| - | 10.6019/CHEMBL5604062 | Nonstructural protein 3 | 36 |
| - | 10.6019/CHEMBL5606460 | Genome polyprotein | 30 |
| - | 10.6019/CHEMBL5606458 | Nonstructural protein 3 | 24 |
| 27966962 | 10.1021/acs.jmedchem.6b01021 | Unchecked | 6 |
| 27966962 | 10.1021/acs.jmedchem.6b01021 | NON-PROTEIN TARGET | 3 |
| - | 10.6019/CHEMBL5604065 | NS3 protease | 3 |
| 31549836 | 10.1021/acs.jmedchem.9b00775 | Nonstructural protein 3 | 2 |
| - | 10.6019/CHEMBL5604061 | NS3 | 2 |
| - | 10.6019/CHEMBL5604064 | NS3 protease | 2 |
| - | 10.6019/CHEMBL5604066 | NS3 protease | 2 |
| 32605372 | 10.1021/acs.jmedchem.0c00413 | Trypsin | 1 |
| 32605372 | 10.1021/acs.jmedchem.0c00413 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine