Compound Detail
CHEMBL3125047
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C=CCCCS(=O)(=O)NC(=O)c1ccccc1NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Oc2cc(OC)nc(-c3ccccc3)n2)c(C=C)c1
Basic Information
| ChEMBL ID | CHEMBL3125047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGMZZIRGFVVFAZ-FZNHDDJXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
841.0
MW (Da)
7.35
ALogP
11
HBA
4
HBD
204.0
PSA (Ų)
0.06
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | Ki | 7.48 | 7.48 | 33.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.48 | 7.48 | 33.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 33.0 | nM | 7.48 | Inhibition of Hepatitis C virus genotype 1a full length NS3/2K-NS4A protease usi... | 24900813 |
| Hepatitis C virus serine protease, NS3/NS4A | Ki | = | 33.0 | nM | 7.48 | Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]A... | 25456385 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900813 | 10.1021/ml400217r | Unchecked | 1 |
| 25456385 | 10.1016/j.bmc.2014.10.010 | Hepatitis C virus serine protease, NS3/NS4A | 1 |
| 25456385 | 10.1016/j.bmc.2014.10.010 | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine