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Compound Detail

CHEMBL4061193

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CCOC(=O)c1ccc(/C=C2/C=C(c3ccccc3)N(c3ccc(C)cc3C)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4061193
Phase Preclinical
Structure Type MOL
InChI Key VEKLXLPNIVDMMT-ULJHMMPZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
5.95
ALogP
3
HBA
0
HBD
46.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25NO3
MW 423.51
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.74

Activity Summary

EC50 1 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 6.1 6.1 800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 800.0 nM 6.1 Antiviral activity against Hepatitis C virus genotype 1b infected in human HuH5.... 28089348

Literature References

PubMed DOI Target Context # Activities
28089348 10.1016/j.bmcl.2016.12.087 Unchecked 2
28089348 10.1016/j.bmcl.2016.12.087 Hepatitis C virus 1
28089348 10.1016/j.bmcl.2016.12.087 Huh-5-2 1

Data from ChEMBL 36 via Core Engine