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Compound Detail

CHEMBL253960

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CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccn21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL253960
Phase Preclinical
Structure Type MOL
InChI Key MKIYWVGTUYBHQX-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
6
PK Parameters
6
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
2.41
ALogP
7
HBA
2
HBD
105.2
PSA (Ų)
0.70
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 C19H20N4O4S
MW 400.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.78

Activity Summary

EC50 1 meas. best 5.28
IC50 1 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 IC50 6.01 6.01 980.0 1
Hepatitis C virus
CHEMBL379
 EC50 5.28 5.28 5300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 12887.0 ng.hr.mL-1 Macaca fascicularis
AUC 20478.0 ng.hr.mL-1 Macaca fascicularis
CL 49.0 mL.min-1.kg-1 Macaca fascicularis
F 63.0 % Macaca fascicularis
T1/2 0.2333 hr Homo sapiens
T1/2 0.1833 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus IC50 = 980.0 nM 6.01 Inhibition of HCV 1b NS5B RNA polymerase 18487044
Hepatitis C virus EC50 = 5300.0 nM 5.28 Antiviral activity against HCV 1b in human Huh7/C24 cells after 72 hrs by replic... 18487044

Literature References

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

Data from ChEMBL 36 via Core Engine