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Compound Detail

CHEMBL3114395

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COc1ccc(NC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3114395
Phase Preclinical
Structure Type MOL
InChI Key YPEDWIVSWKXJPX-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

294.3
MW (Da)
2.70
ALogP
6
HBA
2
HBD
106.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H10N4O4S
MW 294.29
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -2.21

Activity Summary

IC50 5 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trichomonas vaginalis
CHEMBL612884
 IC50 5.89 5.845 1300.0 2
Giardia intestinalis
CHEMBL612652
 IC50 4.54 4.535 29110.0 2
Leishmania amazonensis
CHEMBL612877
 IC50 4.49 4.49 32240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trichomonas vaginalis IC50 = 1300.0 nM 5.89 Antimicrobial activity against Trichomonas vaginalis GT3 incubated for 48 hrs fo... 24529307
Trichomonas vaginalis IC50 = 1584.89 nM 5.8 Antimicrobial activity against Trichomonas vaginalis GT3 incubated for 48 hrs fo... 24529307
Giardia intestinalis IC50 = 29110.0 nM 4.54 Antimicrobial activity against Giardia intestinalis IMSS:0696:1 incubated for 48... 24529307
Giardia intestinalis IC50 = 29512.09 nM 4.53 Antimicrobial activity against Giardia intestinalis IMSS:0696:1 incubated for 48... 24529307
Leishmania amazonensis IC50 = 32240.0 nM 4.49 Antimicrobial activity against promastigote stage of Leishmania amazonensis IFLA... 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