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Compound Detail

CHEMBL3220969

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O=[N+]([O-])c1ccc(CCSc2nc3c(Br)cc(Br)cc3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3220969
Phase Preclinical
Structure Type MOL
InChI Key ZSQLSNLOAAFMBJ-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

457.1
MW (Da)
5.33
ALogP
4
HBA
1
HBD
71.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11Br2N3O2S
MW 457.15
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.43

Activity Summary

IC50 8 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trichomonas vaginalis
CHEMBL612884
 IC50 8.52 8.496 3.0 5
Giardia intestinalis
CHEMBL612652
 IC50 7.43 7.43 37.1 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trichomonas vaginalis IC50 = 3.0 nM 8.52 Antimicrobial activity against Trichomonas vaginalis -
Trichomonas vaginalis IC50 = 3.0 nM 8.52 Antimicrobial activity against Trichomonas vaginalis -
Trichomonas vaginalis IC50 = 3.311 nM 8.48 Antimicrobial activity against Trichomonas vaginalis -
Trichomonas vaginalis IC50 = 3.311 nM 8.48 Antimicrobial activity against Trichomonas vaginalis -
Trichomonas vaginalis IC50 = 3.311 nM 8.48 Antiparasitic activity against trophozoite stage of Trichomonas vaginalis GT3 af... 28595066
Giardia intestinalis IC50 = 37.15 nM 7.43 Antimicrobial activity against Giardia intestinalis -
Giardia intestinalis IC50 = 37.15 nM 7.43 Antimicrobial activity against Giardia intestinalis -
Giardia intestinalis IC50 = 37.15 nM 7.43 Antiparasitic activity against trophozoite stage of Giardia intestinalis IMSS:10... 28595066

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C0MD00159G Trichomonas vaginalis 4
- 10.1039/C0MD00159G Giardia intestinalis 2
28595066 10.1016/j.ejmech.2017.05.058 Giardia intestinalis 1
28595066 10.1016/j.ejmech.2017.05.058 Trichomonas vaginalis 1

Data from ChEMBL 36 via Core Engine