Compound Detail
CHEMBL3609802
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COC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1
Basic Information
| ChEMBL ID | CHEMBL3609802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHMBWRQMZMAUJY-UYDQTSAYSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
771.0
MW (Da)
6.32
ALogP
9
HBA
4
HBD
174.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 10.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 10.57 | 10.37 | 0.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 0.027 | nM | 10.57 | Antiviral activity against HCV genotype 2a | 26099532 |
| Hepatitis C virus | EC50 | = | 0.03 | nM | 10.52 | Antiviral activity against HCV genotype 1b infected in human HuH7 cells assessed... | 26099532 |
| Hepatitis C virus | EC50 | = | 0.05 | nM | 10.3 | Antiviral activity against HCV genotype 1b expressing NS5A L31V mutant infected ... | 26099532 |
| Hepatitis C virus | EC50 | = | 0.059 | nM | 10.23 | Antiviral activity against HCV genotype 1a | 26099532 |
| Hepatitis C virus | EC50 | = | 0.059 | nM | 10.23 | Antiviral activity against wild type HCV genotype 1b infected in human HuH7 cell... | 26099532 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26099532 | 10.1016/j.bmcl.2015.06.031 | Hepatitis C virus | 7 |
| 26099532 | 10.1016/j.bmcl.2015.06.031 | ADMET | 5 |
| 26099532 | 10.1016/j.bmcl.2015.06.031 | Vero | 1 |
| 26099532 | 10.1016/j.bmcl.2015.06.031 | CCRF-CEM | 1 |
| 26099532 | 10.1016/j.bmcl.2015.06.031 | PBMC | 1 |
Data from ChEMBL 36 via Core Engine