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Compound Detail

CHEMBL379033

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COc1ccc2c(c1)c(O)c(C1=NS(=O)(=O)c3ccccc3N1)c(=O)n2CCC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL379033
Phase Preclinical
Structure Type MOL
InChI Key QQICNKWXQZELSJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
3.32
ALogP
7
HBA
2
HBD
110.0
PSA (Ų)
0.63
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 C22H23N3O5S
MW 441.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RNA-directed RNA polymerase
CHEMBL4296320
 IC50 7.64 7.64 23.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RNA-directed RNA polymerase IC50 = 23.0 nM 7.64 Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay 16451063

Literature References

PubMed DOI Target Context # Activities
16451063 10.1021/jm050855s RNA-directed RNA polymerase 1

Data from ChEMBL 36 via Core Engine