Compound Detail
CHEMBL349186
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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)C(=O)O)C(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL349186 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | FIGPTAABOPCRSH-BHTNCQBCSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
959.0
MW (Da)
1.23
ALogP
11
HBA
10
HBD
340.9
PSA (Ų)
0.05
QED
3
Ro5 Violations
28
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | Ki | 11.0 | 11.0 | 0.0 | 2 |
| NS3 CHEMBL1293269 | Ki | 8.0 | 8.0 | 10.0 | 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 | = | 0.01 | nM | 11.0 | Inhibitory activity against hepatitis C virus (HCV) NS3/NS4A serine protease | 11844706 |
| Hepatitis C virus serine protease, NS3/NS4A | Ki | = | 0.01 | nM | 11.0 | Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease | 11844705 |
| NS3 | Ki | = | 10.0 | nM | 8.0 | Inhibitory constant against hepatitis C virus NS3 protease | 15633995 |
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 |
| 15633995 | 10.1021/jm0400101 | NS3 | 1 |
Data from ChEMBL 36 via Core Engine