Compound Detail
CHEMBL3356716
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COc1cc(Oc2ccc(C3NC(=O)[C@H](NC(=O)OC(C)(C)C)CCCCCCCCCCS(=O)(=O)NC(=O)c4ccccc4NC3=O)cc2)nc(-c2ccccc2)n1
Basic Information
| ChEMBL ID | CHEMBL3356716 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADJFHPNBBGXXKC-UPWULBAVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
829.0
MW (Da)
7.22
ALogP
11
HBA
4
HBD
204.0
PSA (Ų)
0.15
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | Ki | 6.96 | 6.96 | 110.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A | Ki | = | 110.0 | nM | 6.96 | Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]A... | 25456385 |
| Hepatitis C virus serine protease, NS3/NS4A | Ki | = | 110.0 | nM | 6.96 | Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]A... | 25456385 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25456385 | 10.1016/j.bmc.2014.10.010 | Hepatitis C virus serine protease, NS3/NS4A | 2 |
Data from ChEMBL 36 via Core Engine