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Compound Detail

CHEMBL4071088

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CCOC(=O)c1ccc(/C=C2\C=C(c3ccccc3)N(c3ccc(C)cc3Br)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071088
Phase Preclinical
Structure Type MOL
InChI Key HJOPFFJWPKZXDS-CJLVFECKSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

488.4
MW (Da)
6.41
ALogP
3
HBA
0
HBD
46.6
PSA (Ų)
0.31
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 C27H22BrNO3
MW 488.38
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.69

Activity Summary

EC50 2 meas. best 4.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 4.69 4.555 20300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 20300.0 nM 4.69 Antiviral activity against Hepatitis C virus genotype 1b infected in human HuH5.... 28089348
Hepatitis C virus EC50 = 38000.0 nM 4.42 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 Hepatitis C virus 4
28089348 10.1016/j.bmcl.2016.12.087 Unchecked 4
28089348 10.1016/j.bmcl.2016.12.087 Huh-5-2 2

Data from ChEMBL 36 via Core Engine