Compound Detail
CHEMBL3953012
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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(-c3ccc(-c4cc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5cc4OC)cc3)c(OC)cc2[nH]1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3953012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRUFJMKWPYXBRA-JOJDORDVSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
823.0
MW (Da)
6.88
ALogP
10
HBA
4
HBD
193.1
PSA (Ų)
0.10
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 10.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 10.03 | 8.4825 | 0.1 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 0.093 | nM | 10.03 | Inhibition of Hepatitis C virus genotype 1b Con1 replicon NS5A transfected in hu... | 27780635 |
| NON-PROTEIN TARGET | EC50 | = | 0.548 | nM | 9.26 | Inhibition of Hepatitis C virus genotype 4a replicon NS5A transfected in human H... | 27780635 |
| NON-PROTEIN TARGET | EC50 | = | 25.5 | nM | 7.59 | Inhibition of Hepatitis C virus genotype 1a H77 replicon NS5A transfected in hum... | 27780635 |
| NON-PROTEIN TARGET | EC50 | = | 88.6 | nM | 7.05 | Inhibition of Hepatitis C virus genotype 2b replicon NS5A transfected in human H... | 27780635 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27780635 | 10.1016/j.bmcl.2016.10.030 | NON-PROTEIN TARGET | 7 |
Data from ChEMBL 36 via Core Engine