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Compound Detail

CHEMBL198813

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O=C(O)C(=O)/C=C(\O)c1cccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL198813
Phase Preclinical
Structure Type MOL
InChI Key YMYWLWHUCDPWRW-ZSOIEALJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

416.2
MW (Da)
3.35
ALogP
5
HBA
3
HBD
120.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11Cl2NO6S
MW 416.24
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.12

Activity Summary

IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RNA-directed RNA polymerase
CHEMBL4296320
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RNA-directed RNA polymerase IC50 = 140.0 nM 6.85 Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as rad... 16190757

Literature References

PubMed DOI Target Context # Activities
16190757 10.1021/jm0504454 RNA-directed RNA polymerase 1

Data from ChEMBL 36 via Core Engine