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Compound Detail

CHEMBL2170006

ANGUIZOLE
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O=C(NCc1cccs1)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2170006
Name ANGUIZOLE
Phase Preclinical
Structure Type MOL
InChI Key GBNREAYNZPJROB-UHFFFAOYSA-N
2
Targets
9
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

408.8
MW (Da)
4.27
ALogP
6
HBA
1
HBD
72.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11ClF2N4O2S
MW 408.82
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -2.78

Activity Summary

EC50 7 meas. best 6.51
IC50 1 meas. best 7.66
Kd 1 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 IC50 7.66 7.66 22.0 1
Hepatitis C virus
CHEMBL379
 EC50 6.51 6.3143 310.0 7
Unchecked
CHEMBL612545
 Kd 6.18 6.18 662.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus IC50 = 22.0 nM 7.66 Displacement of [3H]-3-(1-(3-chloro-6-isopropyl-8-(trifluoromethyl)imidazo[1,2-a... 24900511
Hepatitis C virus EC50 = 310.0 nM 6.51 Antiviral activity against HCV1b infected in clone A and ET-lunet cells assessed... 24476391
Hepatitis C virus EC50 = 310.0 nM 6.51 Antiviral activity against HCV genotype 1b infected in Huh7 cells assessed as in... 26241789
Hepatitis C virus EC50 = 450.0 nM 6.35 Antiviral activity against wild type HCV genotype 1b infected in human HuH7 cell... 24900511
Hepatitis C virus EC50 = 560.0 nM 6.25 Antiviral activity against HCV1a infected in clone A and ET-lunet cells assessed... 24476391
Hepatitis C virus EC50 = 560.0 nM 6.25 Antiviral activity against HCV genotype 1a infected in Huh7 cells assessed as in... 26241789
Hepatitis C virus EC50 = 630.0 nM 6.2 Antiviral activity against HCV infected in human HuH7 cells assessed as inhibiti... 26241789
Unchecked Kd = 662.0 nM 6.18 Binding affinity to HCV NS4B protease by fluorescence assay 26241789
Hepatitis C virus EC50 = 740.0 nM 6.13 Antiviral activity against wild type HCV genotype 1a infected in human HuH7 cell... 24900511

Literature References

PubMed DOI Target Context # Activities
24900511 10.1021/ml300090x Hepatitis C virus 3
26241789 10.1021/acs.jmedchem.5b00825 Hepatitis C virus 3
24476391 10.1021/jm4012643 Hepatitis C virus 2
26241789 10.1021/acs.jmedchem.5b00825 ADMET 2
26241789 10.1021/acs.jmedchem.5b00825 Unchecked 1

Data from ChEMBL 36 via Core Engine