Compound Detail
CHEMBL5570439
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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc3ccccc3cn2)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
Basic Information
| ChEMBL ID | CHEMBL5570439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHLIFCPASXDGQY-LGPFSEQOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
697.9
MW (Da)
3.44
ALogP
9
HBA
3
HBD
173.1
PSA (Ų)
0.28
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-structural protein 4b CHEMBL6066153 | IC50 | 8.57 | 7.47 | 2.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-structural protein 4b | IC50 | = | 2.7 | nM | 8.57 | Inhibition of Hepatitis C virus genotype 1b NS4B | 38179950 |
| Non-structural protein 4b | IC50 | = | 430.0 | nM | 6.37 | Inhibition of Hepatitis C virus genotype 3a NS4B | 38179950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38179950 | 10.1021/acs.jmedchem.3c01971 | Non-structural protein 4b | 2 |
Data from ChEMBL 36 via Core Engine