Compound Detail
CHEMBL4078074
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CC(C)(C)c1ccc(S(=O)(=O)NCCCN2CCN(CCNS(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4078074 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJFFIAISPWETPV-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
578.9
MW (Da)
3.55
ALogP
6
HBA
2
HBD
98.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.77
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 1700.0 | nM | 5.77 | Antiviral activity against HCV genotype 1b infected in human HuH5.2 cells with p... | 27810598 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27810598 | 10.1016/j.ejmech.2016.10.043 | Unchecked | 2 |
| 27810598 | 10.1016/j.ejmech.2016.10.043 | Hepatitis C virus | 1 |
| 27810598 | 10.1016/j.ejmech.2016.10.043 | Huh-5-2 | 1 |
Data from ChEMBL 36 via Core Engine