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Compound Detail

CHEMBL522696

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O=C1N=C(Nc2cccc(C(=O)O)c2)S/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL522696
Phase Preclinical
Structure Type MOL
InChI Key XVWCAOUMDSZQPB-WQRHYEAKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

434.4
MW (Da)
4.43
ALogP
6
HBA
3
HBD
129.2
PSA (Ų)
0.50
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 C22H14N2O6S
MW 434.43
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.23

Activity Summary

IC50 1 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vaccinia virus
CHEMBL613493
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vaccinia virus IC50 = 30000.0 nM 4.52 Inhibition of Vaccinia virus DNA synthesis in by rapid plate assay 18808105

Literature References

PubMed DOI Target Context # Activities
18808105 10.1021/jm800366g Vaccinia virus 1
18808105 10.1021/jm800366g ADMET 1

Data from ChEMBL 36 via Core Engine