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Compound Detail

CHEMBL253107

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CN(C)c1ccc(/C=N/N=C2\SC(CC(=O)O)C(=O)N2c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL253107
Phase Preclinical
Structure Type MOL
InChI Key LEASDKVLAXCRCO-JFNKQFOPSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
3.07
ALogP
6
HBA
1
HBD
85.6
PSA (Ų)
0.60
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 C20H20N4O3S
MW 396.47
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.30

Activity Summary

IC50 3 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toxoplasma gondii
CHEMBL612888
 IC50 4.3 4.3 50000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toxoplasma gondii IC50 = 50000.0 nM 4.3 Inhibition of Toxoplasma gondii infected in african green monkey Vero cells 17905587
Toxoplasma gondii IC50 = 50000.0 nM 4.3 Inhibition of intracellular parasite Toxoplasma gondii 17905587

Literature References

PubMed DOI Target Context # Activities
17905587 10.1016/j.bmc.2007.09.025 Toxoplasma gondii 7
17905587 10.1016/j.bmc.2007.09.025 Candida 3
17905587 10.1016/j.bmc.2007.09.025 Vero 1
17905587 10.1016/j.bmc.2007.09.025 Staphylococcus aureus 1
17905587 10.1016/j.bmc.2007.09.025 Bacillus subtilis 1
17905587 10.1016/j.bmc.2007.09.025 Micrococcus luteus 1
17905587 10.1016/j.bmc.2007.09.025 Escherichia coli 1
17905587 10.1016/j.bmc.2007.09.025 Klebsiella pneumoniae 1
17905587 10.1016/j.bmc.2007.09.025 Enterococcus faecalis 1
17905587 10.1016/j.bmc.2007.09.025 Mycolicibacterium phlei 1
17905587 10.1016/j.bmc.2007.09.025 Mycolicibacterium smegmatis 1
17905587 10.1016/j.bmc.2007.09.025 Mycobacterium tuberculosis 1
17905587 10.1016/j.bmc.2007.09.025 Saccharomyces cerevisiae 1
17905587 10.1016/j.bmc.2007.09.025 Candida albicans 1

Data from ChEMBL 36 via Core Engine