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Compound Detail

CHEMBL1078092

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O=C(Nc1cscc1-c1nc(O)c(O)c(C(=O)O)n1)NS(=O)(=O)c1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1078092
Phase Preclinical
Structure Type MOL
InChI Key CMCIMXJGFXCFQD-UHFFFAOYSA-N
2
Targets
11
Activities
2
Assay Types
5
PK Parameters
4
Publications
0
Known Names

Molecular Properties

486.5
MW (Da)
2.98
ALogP
9
HBA
5
HBD
178.8
PSA (Ų)
0.28
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 C20H14N4O7S2
MW 486.49
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.12

Activity Summary

IC50 8 meas. best 8.68
EC50 3 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 IC50 8.68 7.615 2.1 6
Unchecked
CHEMBL612545
 IC50 8.41 8.325 3.9 2
Hepatitis C virus
CHEMBL379
 EC50 5.44 5.2967 3600.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 1605.42 ng.hr.mL-1 Rattus norvegicus
F 2.0 % Rattus norvegicus
F 89.0 % Rattus norvegicus
T1/2 15.0 hr Rattus norvegicus
Vd 0.1 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus IC50 = 2.1 nM 8.68 Inhibition of HCV2a Cdelta21 NS5B polymerase 19800789
Unchecked IC50 = 3.9 nM 8.41 Inhibition of HCV3a Cdelta21 NS5B polymerase 19800789
Hepatitis C virus IC50 = 5.6 nM 8.25 Inhibition of HCV1b Cdelta21 NS5B polymerase 19800789
Unchecked IC50 = 5.8 nM 8.24 Inhibition of HCV2b Cdelta21 NS5B polymerase 19800789
Hepatitis C virus IC50 = 36.0 nM 7.44 Inhibition of HCV1b Cdelta55 NS5B polymerase 19800789
Hepatitis C virus IC50 = 40.0 nM 7.4 Inhibition of wild type HCV con1 Cdelta55 NS5B polymerase 19800789
Hepatitis C virus IC50 = 40.0 nM 7.4 Inhibition of HCV con1 Cdelta55 NS5B polymerase P156S mutant 19800789
Hepatitis C virus IC50 = 300.0 nM 6.52 Inhibition of HCV con1 Cdelta55 NS5B polymerase G152E mutant 19800789
Hepatitis C virus EC50 = 3600.0 nM 5.44 Antiviral activity against Hepatitis C virus subtype 1b infected in human HuH7 c... 19800789
Hepatitis C virus EC50 = 3700.0 nM 5.43 Antiviral activity against Hepatitis C virus subtype 2a infected in human HuH7 c... 19800789
Hepatitis C virus EC50 = 9600.0 nM 5.02 Antiviral activity against Hepatitis C virus subtype 2a infected in human HuH7 c... 19800789

Literature References

PubMed DOI Target Context # Activities
19800789 10.1016/j.bmcl.2009.06.106 Hepatitis C virus 9
19800789 10.1016/j.bmcl.2009.06.106 Rattus norvegicus 6
19800789 10.1016/j.bmcl.2009.06.106 Unchecked 2
19800789 10.1016/j.bmcl.2009.06.106 Serum 1

Data from ChEMBL 36 via Core Engine