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Compound Detail

CHEMBL3263558

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O=C1/C(=C/c2ccc(-c3cccs3)cc2)Oc2cc(O)cc(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3263558
Phase Preclinical
Structure Type MOL
InChI Key HGASZVDMOYMARA-PXNMLYILSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
4.44
ALogP
5
HBA
2
HBD
66.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12O4S
MW 336.37
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.04

Activity Summary

IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4000.0 nM 5.4 Inhibition of HCV J4 genotype 1b NS5Bdelta21 polymerase using homopolymeric RNA ... 24835816

Literature References

PubMed DOI Target Context # Activities
24835816 10.1016/j.ejmech.2014.04.005 Unchecked 2

Data from ChEMBL 36 via Core Engine