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Compound Detail

CHEMBL366051

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Cn1c(-c2cccs2)nc(C(=O)O)c(O)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL366051
Phase Preclinical
Structure Type MOL
InChI Key CWHZCSASLVDDDM-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

252.2
MW (Da)
0.91
ALogP
6
HBA
2
HBD
92.4
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H8N2O4S
MW 252.25
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.02

Activity Summary

IC50 9 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RNA-directed RNA polymerase
CHEMBL4296320
 IC50 6.34 5.6075 460.0 4
Hepatitis C virus
CHEMBL379
 IC50 5.5 5.3633 3200.0 3
DNA excision repair protein ERCC-1/DNA repair endonuclease XPF
CHEMBL3883316
 IC50 4.31 4.31 48800.0 1
Flap endonuclease 1
CHEMBL5027
 IC50 4.05 4.05 88900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RNA-directed RNA polymerase IC50 = 460.0 nM 6.34 Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase involving man... 16509585
Hepatitis C virus IC50 = 3200.0 nM 5.5 Inhibition of HCV con1 Cdelta55 NS5B polymerase G152E mutant 19800789
RNA-directed RNA polymerase IC50 = 4200.0 nM 5.38 inhibitory concentration against RNA dependent RNA polymerase Nonstructural prot... 15380204
RNA-directed RNA polymerase IC50 = 4200.0 nM 5.38 Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase involving mag... 16509585
Hepatitis C virus IC50 = 4600.0 nM 5.34 Inhibition of wild type HCV con1 Cdelta55 NS5B polymerase 19800789
RNA-directed RNA polymerase IC50 = 4700.0 nM 5.33 Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase 16509585
Hepatitis C virus IC50 = 5600.0 nM 5.25 Inhibition of HCV con1 Cdelta55 NS5B polymerase P156S mutant 19800789
DNA excision repair protein ERCC-1/DNA repair endonuclease XPF IC50 = 48800.0 nM 4.31 Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based i... 26321360
Flap endonuclease 1 IC50 = 88900.0 nM 4.05 Inhibition of FEN1 (unknown origin) 26321360

Literature References

PubMed DOI Target Context # Activities
16509585 10.1021/jm051064t RNA-directed RNA polymerase 3
19800789 10.1016/j.bmcl.2009.06.106 Hepatitis C virus 3
15380204 10.1016/j.bmcl.2004.07.075 RNA-directed RNA polymerase 1
16509585 10.1021/jm051064t No relevant target 1
26321360 10.1016/j.bmcl.2015.08.024 DNA excision repair protein ERCC-1/DNA repair endonuclease XPF 1
26321360 10.1016/j.bmcl.2015.08.024 Flap endonuclease 1 1
26321360 10.1016/j.bmcl.2015.08.024 Deoxyribonuclease-1 1

Data from ChEMBL 36 via Core Engine