Compound Detail
CHEMBL3356713
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COc1cc(Oc2ccc3cc2/C=C/CCS(=O)(=O)NC(=O)c2ccccc2NC(=O)[C@H]3NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)nc(-c2ccccc2)n1
Basic Information
| ChEMBL ID | CHEMBL3356713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BALUVGRISHMGIH-LCWKIVBASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
798.9
MW (Da)
6.16
ALogP
11
HBA
4
HBD
204.0
PSA (Ų)
0.17
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | Ki | 6.2 | 6.2 | 630.0 | 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 | = | 630.0 | nM | 6.2 | 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 | 1 |
Data from ChEMBL 36 via Core Engine