Compound Detail
CHEMBL1170421
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C=CCCCS(=O)(=O)NC(=O)[C@H](CCC)NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL1170421 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWSOBAGUHBRNMD-HIRLDPMCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
808.0
MW (Da)
5.90
ALogP
10
HBA
3
HBD
182.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | Ki | 6.52 | 6.52 | 300.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 300.0 | nM | 6.52 | Inhibition of HCV NS3 protease by FRET assay | 20541424 |
| Hepatitis C virus serine protease, NS3/NS4A | Ki | = | 300.0 | nM | 6.52 | Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]A... | 25456385 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20541424 | 10.1016/j.bmc.2010.05.027 | Unchecked | 1 |
| 25456385 | 10.1016/j.bmc.2014.10.010 | Hepatitis C virus serine protease, NS3/NS4A | 1 |
Data from ChEMBL 36 via Core Engine