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Compound Detail

CHEMBL3114396

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CCOc1ccc(NC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3114396
Phase Preclinical
Structure Type MOL
InChI Key BJVAKBFURHQSRZ-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

308.3
MW (Da)
3.09
ALogP
6
HBA
2
HBD
106.4
PSA (Ų)
0.65
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 C12H12N4O4S
MW 308.32
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -2.39

Activity Summary

IC50 4 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trichomonas vaginalis
CHEMBL612884
 IC50 6.55 6.525 282.0 2
Giardia intestinalis
CHEMBL612652
 IC50 5.43 5.425 3747.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trichomonas vaginalis IC50 = 282.0 nM 6.55 Antimicrobial activity against Trichomonas vaginalis GT3 incubated for 48 hrs fo... 24529307
Trichomonas vaginalis IC50 = 316.23 nM 6.5 Antimicrobial activity against Trichomonas vaginalis GT3 incubated for 48 hrs fo... 24529307
Giardia intestinalis IC50 = 3747.0 nM 5.43 Antimicrobial activity against Giardia intestinalis IMSS:0696:1 incubated for 48... 24529307
Giardia intestinalis IC50 = 3801.89 nM 5.42 Antimicrobial activity against Giardia intestinalis IMSS:0696:1 incubated for 48... 24529307

Literature References

PubMed DOI Target Context # Activities
24529307 10.1016/j.bmc.2014.01.029 Trichomonas vaginalis 2
24529307 10.1016/j.bmc.2014.01.029 Giardia intestinalis 2
24529307 10.1016/j.bmc.2014.01.029 Vero 1
24529307 10.1016/j.bmc.2014.01.029 Trypanosoma cruzi 1
24529307 10.1016/j.bmc.2014.01.029 Leishmania amazonensis 1

Data from ChEMBL 36 via Core Engine