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Compound Detail

CHEMBL3220968

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

Basic Information

ChEMBL ID CHEMBL3220968
Phase Preclinical
Structure Type MOL
InChI Key XVQGDVWBWXVQCW-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

368.2
MW (Da)
5.11
ALogP
4
HBA
1
HBD
71.8
PSA (Ų)
0.39
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 C15H11Cl2N3O2S
MW 368.25
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.89

Activity Summary

IC50 7 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trichomonas vaginalis
CHEMBL612884
 IC50 8.0 7.97 10.0 4
Giardia intestinalis
CHEMBL612652
 IC50 7.09 7.09 81.3 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trichomonas vaginalis IC50 = 10.0 nM 8.0 Antimicrobial activity against Trichomonas vaginalis -
Trichomonas vaginalis IC50 = 10.96 nM 7.96 Antimicrobial activity against Trichomonas vaginalis -
Trichomonas vaginalis IC50 = 10.96 nM 7.96 Antimicrobial activity against Trichomonas vaginalis -
Trichomonas vaginalis IC50 = 10.96 nM 7.96 Antiparasitic activity against trophozoite stage of Trichomonas vaginalis GT3 af... 28595066
Giardia intestinalis IC50 = 81.28 nM 7.09 Antimicrobial activity against Giardia intestinalis -
Giardia intestinalis IC50 = 81.28 nM 7.09 Antimicrobial activity against Giardia intestinalis -
Giardia intestinalis IC50 = 81.28 nM 7.09 Antiparasitic activity against trophozoite stage of Giardia intestinalis IMSS:10... 28595066

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C0MD00159G Trichomonas vaginalis 3
- 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