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Compound Detail

CHEMBL205648

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CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)[C@@H]1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL205648
Phase Preclinical
Structure Type MOL
InChI Key VDAJVMRNGOTJEB-INIZCTEOSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
2.92
ALogP
5
HBA
2
HBD
99.1
PSA (Ų)
0.80
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 C19H25N3O4S
MW 391.49
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.53

Activity Summary

IC50 2 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RNA-directed RNA polymerase
CHEMBL4296320
 IC50 6.83 6.83 147.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RNA-directed RNA polymerase IC50 = 147.0 nM 6.83 Inhibition of HCV NS5B RNA dependent RNA polymerase 16455253

Literature References

PubMed DOI Target Context # Activities
16455253 10.1016/j.bmcl.2006.01.034 RNA-directed RNA polymerase 1
16455253 10.1016/j.bmcl.2006.01.034 Hepatitis C virus 1

Data from ChEMBL 36 via Core Engine