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Compound Detail

CHEMBL3114398

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

Basic Information

ChEMBL ID CHEMBL3114398
Phase Preclinical
Structure Type MOL
InChI Key ZSYKCQFLYGSMIQ-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

309.3
MW (Da)
2.60
ALogP
7
HBA
2
HBD
140.3
PSA (Ų)
0.66
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 C10H7N5O5S
MW 309.26
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -2.30

Activity Summary

IC50 4 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trichomonas vaginalis
CHEMBL612884
 IC50 6.02 6.01 958.0 2
Giardia intestinalis
CHEMBL612652
 IC50 4.81 4.81 15340.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trichomonas vaginalis IC50 = 958.0 nM 6.02 Antimicrobial activity against Trichomonas vaginalis GT3 incubated for 48 hrs fo... 24529307
Trichomonas vaginalis IC50 = 1000.0 nM 6.0 Antimicrobial activity against Trichomonas vaginalis GT3 incubated for 48 hrs fo... 24529307
Giardia intestinalis IC50 = 15488.17 nM 4.81 Antimicrobial activity against Giardia intestinalis IMSS:0696:1 incubated for 48... 24529307
Giardia intestinalis IC50 = 15340.0 nM 4.81 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