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Compound Detail

CHEMBL3086923

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COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2ccc(N(C)C)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3086923
Phase Preclinical
Structure Type MOL
InChI Key XFXOUGQYXWAHCL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

445.6
MW (Da)
5.18
ALogP
5
HBA
0
HBD
28.2
PSA (Ų)
0.48
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35N3O2
MW 445.61
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.67

Activity Summary

EC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 1300.0 nM 5.89 Antiviral activity against cell culture derived HCV expressing NS5A-GFP fusion p... 24177358

Literature References

PubMed DOI Target Context # Activities
24177358 10.1016/j.ejmech.2013.09.055 Hepatitis C virus 2
24177358 10.1016/j.ejmech.2013.09.055 Unchecked 1
24177358 10.1016/j.ejmech.2013.09.055 Huh-7 1

Data from ChEMBL 36 via Core Engine