Compound Detail
CHEMBL3394849
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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(CCc3ccc4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4c3)ccc2[nH]1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3394849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYWQAYBYLYHCBP-YDPTYEFTSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
714.9
MW (Da)
5.31
ALogP
8
HBA
4
HBD
174.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 10.12 | 8.14 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 0.076 | nM | 10.12 | Antiviral activity against Hepatitis C virus genotype 1b infected in human Huh-5... | 25577041 |
| Hepatitis C virus | EC50 | = | 688.0 | nM | 6.16 | 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