Compound Detail
CHEMBL3899945
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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1cc2nc(-c3ccc(-c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)cc5n4)cc3)ccc2[nH]1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3899945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRDJFIYAGWMVBP-ZQWQDMLBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
762.9
MW (Da)
6.86
ALogP
8
HBA
4
HBD
174.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 8.13 | 8.13 | 7.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 7.44 | nM | 8.13 | Inhibition of Hepatitis C virus genotype 1b Con1 replicon NS5A transfected in hu... | 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