Compound Detail
CHEMBL3609799
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COC(=O)N[C@@H](CSC)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 | CHEMBL3609799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFYJIQQECQUGJJ-YRCZKMHPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
756.9
MW (Da)
5.93
ALogP
9
HBA
4
HBD
174.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 10.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 10.21 | 10.21 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 0.061 | nM | 10.21 | Antiviral activity against HCV genotype 1b infected in human HuH7 cells assessed... | 26099532 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26099532 | 10.1016/j.bmcl.2015.06.031 | ADMET | 5 |
| 26099532 | 10.1016/j.bmcl.2015.06.031 | Hepatitis C virus | 2 |
| 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