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Compound Detail

CHEMBL3114397

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CCCCOc1ccc(NC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3114397
Phase Preclinical
Structure Type MOL
InChI Key FGEHBYDXJNEKTR-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
3.87
ALogP
6
HBA
2
HBD
106.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16N4O4S
MW 336.37
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -2.09

Activity Summary

IC50 4 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trichomonas vaginalis
CHEMBL612884
 IC50 6.41 6.405 387.0 2
Giardia intestinalis
CHEMBL612652
 IC50 5.75 5.745 1800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trichomonas vaginalis IC50 = 387.0 nM 6.41 Antimicrobial activity against Trichomonas vaginalis GT3 incubated for 48 hrs fo... 24529307
Trichomonas vaginalis IC50 = 398.11 nM 6.4 Antimicrobial activity against Trichomonas vaginalis GT3 incubated for 48 hrs fo... 24529307
Giardia intestinalis IC50 = 1800.0 nM 5.75 Antimicrobial activity against Giardia intestinalis IMSS:0696:1 incubated for 48... 24529307
Giardia intestinalis IC50 = 1819.7 nM 5.74 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