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Compound Detail

CHEMBL404663

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CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccn3n(Cc3ccc(F)cc3)c1=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL404663
Phase Preclinical
Structure Type MOL
InChI Key XSTCUUCUDSVKEQ-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
14
PK Parameters
16
Publications
0
Known Names

Molecular Properties

531.5
MW (Da)
1.93
ALogP
9
HBA
3
HBD
151.3
PSA (Ų)
0.36
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 C22H18FN5O6S2
MW 531.55
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.32

Activity Summary

EC50 3 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 7.92 7.92 12.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 6.0 ng.hr.mL-1 Macaca fascicularis
AUC 539.0 ng.hr.mL-1 Macaca fascicularis
AUC 6.0 ng.hr.mL-1 Macaca fascicularis
AUC 539.0 ng.hr.mL-1 Macaca fascicularis
CL 31.0 mL.min-1.kg-1 Macaca fascicularis
CL 31.0 mL.min-1.kg-1 Macaca fascicularis
F 1.0 % Macaca fascicularis
F 1.0 % Macaca fascicularis
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Macaca fascicularis
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Macaca fascicularis
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 12.0 nM 7.92 Antiviral activity against HCV 1b in human Huh7/C24 cells after 72 hrs by replic... 18487044
Hepatitis C virus EC50 = 12.0 nM 7.92 Antiviral activity against HCV 1b infected in human Huh7/C24 cells after 72 hrs ... 18722768
Hepatitis C virus EC50 = 12.0 nM 7.92 Antiviral activity against HCV 1b infected in human Huh7/C24 after 72 hrs 19054673

Literature References

PubMed DOI Target Context # Activities
18487044 10.1016/j.bmcl.2008.04.066 Cynomolgus monkey 4
19054673 10.1016/j.bmcl.2008.11.048 ADMET 4
19054673 10.1016/j.bmcl.2008.11.048 Cynomolgus monkey 4
18487044 10.1016/j.bmcl.2008.04.066 ADMET 3
18722768 10.1016/j.bmcl.2008.08.017 ADMET 3
18487044 10.1016/j.bmcl.2008.04.066 Hepatitis C virus 2
18487044 10.1016/j.bmcl.2008.04.066 Liver microsomes 2
18722768 10.1016/j.bmcl.2008.08.017 Hepatitis C virus 2
18722768 10.1016/j.bmcl.2008.08.017 Liver microsomes 2
19054673 10.1016/j.bmcl.2008.11.048 Hepatitis C virus 2
19054673 10.1016/j.bmcl.2008.11.048 Liver microsomes 2
18487044 10.1016/j.bmcl.2008.04.066 No relevant target 1
18487044 10.1016/j.bmcl.2008.04.066 Caco-2 1
18722768 10.1016/j.bmcl.2008.08.017 Caco-2 1
19054673 10.1016/j.bmcl.2008.11.048 Unchecked 1
19054673 10.1016/j.bmcl.2008.11.048 Caco-2 1

Data from ChEMBL 36 via Core Engine