Compound Detail
CHEMBL3394860
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COC(=O)N[C@H](C(=O)N1C[C@H](OC)C[C@H]1c1nc2cc(-c3ccc(-c4ccc5[nH]c([C@@H]6C[C@@H](OC)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)cc3)ccc2[nH]1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3394860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KUTOFTUSFDNGMH-XCZJEUTBSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
823.0
MW (Da)
6.11
ALogP
10
HBA
4
HBD
193.1
PSA (Ų)
0.11
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 10.47 | 9.69 | 0.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 0.034 | nM | 10.47 | Antiviral activity against Hepatitis C virus genotype 1b infected in human Huh-5... | 25577041 |
| Hepatitis C virus | EC50 | = | 1.22 | nM | 8.91 | Antiviral activity against Hepatitis C virus genotype 1a infected in W11.8 cells... | 25577041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25577041 | 10.1016/j.bmcl.2014.12.045 | Hepatitis C virus | 2 |
| 25577041 | 10.1016/j.bmcl.2014.12.045 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine