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Compound Detail

CHEMBL4062449

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Cc1ccc(N2C(=O)/C(=C\c3ccccc3)C=C2c2ccccc2)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4062449
Phase Preclinical
Structure Type MOL
InChI Key GBXFHKVXWXTPBN-HKWRFOASSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

416.3
MW (Da)
6.23
ALogP
1
HBA
0
HBD
20.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18BrNO
MW 416.32
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.66

Activity Summary

EC50 1 meas. best 5.39
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 5.39 5.39 4100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 4100.0 nM 5.39 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 3
28089348 10.1016/j.bmcl.2016.12.087 Hepatitis C virus 2
28089348 10.1016/j.bmcl.2016.12.087 Huh-5-2 1

Data from ChEMBL 36 via Core Engine