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Compound Detail

CHEMBL401931

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Cc1ccc(-c2nn(Cc3ccccc3)c(=O)c(C3=NS(=O)(=O)c4ccccc4N3)c2O)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL401931
Phase Preclinical
Structure Type MOL
InChI Key FNROLTBSCSAOSQ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
10
PK Parameters
11
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
3.60
ALogP
8
HBA
2
HBD
113.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18N4O4S2
MW 478.56
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.34

Activity Summary

IC50 2 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 IC50 5.31 5.31 4900.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 3654.0 ng.hr.mL-1 Macaca fascicularis
AUC 10897.0 ng.hr.mL-1 Macaca fascicularis
CL 1.9 mL.min-1.kg-1 Macaca fascicularis
Cmax 1406.3 nM Macaca fascicularis
F 33.0 % Macaca fascicularis
F 33.0 % Macaca fascicularis
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Macaca mulatta
T1/2 1.0 hr Macaca mulatta
Tmax 2.0 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus IC50 = 4900.0 nM 5.31 Inhibition of HCV 1b NS5B RNA polymerase 18442904
Hepatitis C virus IC50 = 4900.0 nM 5.31 Inhibition of HCV 1b BK delta21 NS5B delta21 polymerase 18662878

Literature References

PubMed DOI Target Context # Activities
18442904 10.1016/j.bmcl.2008.04.005 Cynomolgus monkey 8
18442904 10.1016/j.bmcl.2008.04.005 Hepatitis C virus 2
18442904 10.1016/j.bmcl.2008.04.005 Caco-2 2
18442904 10.1016/j.bmcl.2008.04.005 Liver microsomes 1
18442904 10.1016/j.bmcl.2008.04.005 ADMET 1
18442904 10.1016/j.bmcl.2008.04.005 No relevant target 1
18442904 10.1016/j.bmcl.2008.04.005 Nucleic Acid 1
18662878 10.1016/j.bmcl.2008.07.014 Hepatitis C virus 1
18662878 10.1016/j.bmcl.2008.07.014 ADMET 1
18662878 10.1016/j.bmcl.2008.07.014 Caco-2 1
18662878 10.1016/j.bmcl.2008.07.014 Cynomolgus monkey 1

Data from ChEMBL 36 via Core Engine