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Compound Detail

CHEMBL3114393

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O=C(Nc1ccc(Cl)cc1)Nc1ncc([N+](=O)[O-])s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3114393
Phase Preclinical
Structure Type MOL
InChI Key XKVRQHTZNIMPPL-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

298.7
MW (Da)
3.35
ALogP
5
HBA
2
HBD
97.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H7ClN4O3S
MW 298.71
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -2.61

Activity Summary

IC50 5 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Giardia intestinalis
CHEMBL612652
 IC50 6.24 6.235 577.0 2
Trichomonas vaginalis
CHEMBL612884
 IC50 5.99 5.945 1026.0 2
Leishmania amazonensis
CHEMBL612877
 IC50 4.43 4.43 37180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Giardia intestinalis IC50 = 577.0 nM 6.24 Antimicrobial activity against Giardia intestinalis IMSS:0696:1 incubated for 48... 24529307
Giardia intestinalis IC50 = 588.84 nM 6.23 Antimicrobial activity against Giardia intestinalis IMSS:0696:1 incubated for 48... 24529307
Trichomonas vaginalis IC50 = 1026.0 nM 5.99 Antimicrobial activity against Trichomonas vaginalis GT3 incubated for 48 hrs fo... 24529307
Trichomonas vaginalis IC50 = 1258.93 nM 5.9 Antimicrobial activity against Trichomonas vaginalis GT3 incubated for 48 hrs fo... 24529307
Leishmania amazonensis IC50 = 37180.0 nM 4.43 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 Giardia intestinalis 3
24529307 10.1016/j.bmc.2014.01.029 Trichomonas vaginalis 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
35239352 10.1021/acs.jmedchem.1c01577 Glucose-6-phosphate 1-dehydrogenase 1

Data from ChEMBL 36 via Core Engine