Compound Detail
CHEMBL421233
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CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)O)C(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL421233 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | PPNHBWGLEUAQKU-BHTNCQBCSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
931.0
MW (Da)
1.66
ALogP
10
HBA
10
HBD
323.8
PSA (Ų)
0.06
QED
2
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.52
IC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | Ki | 8.52 | 7.8133 | 3.0 | 3 |
| NS3 protease CHEMBL4296313 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.52 | 7.52 | 30.0 | 2 |
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A | Ki | = | 3.0 | nM | 8.52 | Inhibition of Hepatitis C virus NS3/NS4A protease | 27501244 |
| Hepatitis C virus serine protease, NS3/NS4A | Ki | = | 30.0 | nM | 7.52 | Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease | 11844705 |
| Unchecked | Ki | = | 30.0 | nM | 7.52 | Inhibition of HCV NS3 protease | 21413808 |
| NS3 protease | Ki | = | 30.0 | nM | 7.52 | Inhibition of HCV NS3 protease | 29400967 |
| Unchecked | Ki | = | 30.0 | nM | 7.52 | Inhibition of HCV NS3/4A protease | 31740056 |
| Hepatitis C virus serine protease, NS3/NS4A | IC50 | = | 40.0 | nM | 7.4 | Inhibitory activity against Hepatitis C NS3/NS4A protease | 12540231 |
| Hepatitis C virus serine protease, NS3/NS4A | Ki | = | 40.0 | nM | 7.4 | Inhibitory activity against hepatitis C virus (HCV) NS3/NS4A serine protease | 11844706 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11844706 | 10.1016/s0960-894x(01)00843-5 | Hepatitis C virus serine protease, NS3/NS4A | 1 |
| 11844705 | 10.1016/s0960-894x(01)00842-3 | Hepatitis C virus serine protease, NS3/NS4A | 1 |
| 12540231 | 10.1021/jm025594q | Hepatitis C virus serine protease, NS3/NS4A | 1 |
| 21413808 | 10.1021/jm1013693 | Unchecked | 1 |
| 29400967 | 10.1021/acs.jmedchem.7b01788 | NS3 protease | 1 |
| 31740056 | 10.1016/j.ejmech.2019.111826 | Unchecked | 1 |
| 27501244 | 10.1021/acs.jmedchem.6b00915 | Hepatitis C virus serine protease, NS3/NS4A | 1 |
Data from ChEMBL 36 via Core Engine