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Compound Detail

CHEMBL3335728

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C/C(=N/N=C1\NC(=O)CS1)c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3335728
Phase Preclinical
Structure Type MOL
InChI Key FUQDKZPAFBSXSR-QPEQYQDCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

234.3
MW (Da)
1.02
ALogP
5
HBA
1
HBD
66.7
PSA (Ų)
0.61
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 C10H10N4OS
MW 234.28
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.32

Activity Summary

IC50 1 meas. best 4.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toxoplasma gondii
CHEMBL612888
 IC50 4.13 4.13 74000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toxoplasma gondii IC50 = 74000.0 nM 4.13 Antiparasitic activity against Toxoplasma gondii infected in human foreskin fibr... 25140751

Literature References

PubMed DOI Target Context # Activities
25140751 10.1016/j.ejmech.2014.08.046 Toxoplasma gondii 3
28963991 10.1016/j.ejmech.2017.09.026 Proteus mirabilis 1
28963991 10.1016/j.ejmech.2017.09.026 [Candida] sake 1
28963991 10.1016/j.ejmech.2017.09.026 Candida parapsilosis 1
28963991 10.1016/j.ejmech.2017.09.026 Pichia kudriavzevii 1
28963991 10.1016/j.ejmech.2017.09.026 Candida tropicalis 1
28963991 10.1016/j.ejmech.2017.09.026 Nakaseomyces glabratus 1
28963991 10.1016/j.ejmech.2017.09.026 Candida albicans 1
28963991 10.1016/j.ejmech.2017.09.026 Klebsiella oxytoca 1
28963991 10.1016/j.ejmech.2017.09.026 Enterobacter 1
28963991 10.1016/j.ejmech.2017.09.026 Escherichia coli 1
28963991 10.1016/j.ejmech.2017.09.026 Streptococcus pyogenes 1
28963991 10.1016/j.ejmech.2017.09.026 Enterococcus faecalis 1
28963991 10.1016/j.ejmech.2017.09.026 Staphylococcus warneri 1
28963991 10.1016/j.ejmech.2017.09.026 Staphylococcus aureus 1
25140751 10.1016/j.ejmech.2014.08.046 ADMET 1
25140751 10.1016/j.ejmech.2014.08.046 HFF 1

Data from ChEMBL 36 via Core Engine