Compound Detail
CHEMBL3356709
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C=CCCCS(=O)(=O)NC(=O)[C@H](CCC)NC(=O)C(NC(=O)[C@@H](NC(=O)OCCC=C)C(C)(C)C)c1ccc(Oc2cc(OC)nc(-c3ccccc3)n2)c(C=C)c1
Basic Information
| ChEMBL ID | CHEMBL3356709 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WABPWGDKPXKISU-DOKIROKCSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
819.0
MW (Da)
6.16
ALogP
11
HBA
4
HBD
204.0
PSA (Ų)
0.07
QED
3
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | Ki | 6.38 | 6.33 | 420.0 | 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 | = | 420.0 | nM | 6.38 | 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 | = | 530.0 | nM | 6.28 | 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