Compound Detail
CHEMBL417559
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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](CS)C(=O)O)C(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL417559 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | UJAUCRPOZPWCGV-XJJOYFJPSA-N |
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
913.0
MW (Da)
0.94
ALogP
11
HBA
11
HBD
323.8
PSA (Ų)
0.06
QED
3
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 7.6
IC50 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NS3 CHEMBL1293269 | Ki | 7.6 | 7.4633 | 25.0 | 3 |
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | Ki | 7.4 | 7.4 | 40.0 | 2 |
| NS3 protease CHEMBL4296313 | Ki | 7.4 | 7.4 | 40.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.4 | 7.4 | 40.0 | 2 |
| Human rhinovirus A protease CHEMBL2857 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NS3 | Ki | = | 25.0 | nM | 7.6 | Inhibitory activity against hepatitis C virus (HCV) NS3 protease (isolated domai... | 11206459 |
| Hepatitis C virus serine protease, NS3/NS4A | Ki | = | 40.0 | nM | 7.4 | Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease | 11844705 |
| NS3 | Ki | = | 40.0 | nM | 7.4 | Inhibitory constant against hepatitis C virus NS3 protease | 15633995 |
| Unchecked | Ki | = | 40.0 | nM | 7.4 | Inhibition of HCV NS3 protease | 21413808 |
| NS3 protease | Ki | = | 40.0 | nM | 7.4 | Inhibition of HCV NS3 protease | 29400967 |
| Unchecked | Ki | = | 40.0 | nM | 7.4 | Inhibition of HCV NS3/4A protease | 31740056 |
| Hepatitis C virus serine protease, NS3/NS4A | Ki | = | 40.0 | nM | 7.4 | Inhibition of Hepatitis C virus NS3/NS4A protease | 27501244 |
| NS3 | Ki | = | 41.0 | nM | 7.39 | Inhibitory activity against hepatitis C virus (HCV) NS3 protease (full-length) | 11206459 |
| Human rhinovirus A protease | IC50 | = | 50.0 | nM | 7.3 | Inhibitory concentration against Protease | 10669559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11206459 | 10.1016/s0960-894x(00)00625-9 | NS3 | 2 |
| 10669559 | 10.1021/jm990412m | Human rhinovirus A protease | 1 |
| 11844705 | 10.1016/s0960-894x(01)00842-3 | Hepatitis C virus serine protease, NS3/NS4A | 1 |
| 15633995 | 10.1021/jm0400101 | NS3 | 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