Compound Detail
CHEMBL3120448
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COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(C#Cc2ccc(-c3ccc(-c4cc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5s4)cc3)cc2)[nH]1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3120448 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLSUZKPKXWUDGU-ZWCUEUFLSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
847.1
MW (Da)
7.66
ALogP
9
HBA
4
HBD
174.6
PSA (Ų)
0.10
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 11.0 | 9.975 | 0.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 0.01 | nM | 11.0 | Antiviral activity against Hepatitis C virus genotype 1b infected in human Huh-5... | 24900811 |
| Hepatitis C virus | EC50 | = | 1.12 | nM | 8.95 | Antiviral activity against Hepatitis C virus genotype 1a infected in W11.8 cells... | 24900811 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900811 | 10.1021/ml300461f | Hepatitis C virus | 2 |
| 24900811 | 10.1021/ml300461f | ADMET | 1 |
| 24900811 | 10.1021/ml300461f | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine