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Compound Detail

CHEMBL436828

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COc1cc(/C=N/N=C2\SC(CC(=O)O)C(=O)N2c2ccccc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL436828
Phase Preclinical
Structure Type MOL
InChI Key GIMNBOSMWMPIMA-FNUFSRGGSA-N
0
Targets
3
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
3.03
ALogP
8
HBA
1
HBD
110.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O6S
MW 443.48
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.78

Activity Summary

IC50 3 meas.

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 Micrococcus luteus 3
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 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