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Compound Detail

CHEMBL4277324

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O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(-c3ccncc3)cc(Cl)cn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4277324
Phase Preclinical
Structure Type MOL
InChI Key XUOGIPUOSDJDMW-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

428.9
MW (Da)
3.93
ALogP
7
HBA
0
HBD
107.5
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13ClN4O4S
MW 428.86
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.48

Activity Summary

IC50 7 meas. best 7.4
EC50 2 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.4 6.55 40.0 2
Trypanosoma brucei brucei
CHEMBL612851
 EC50 6.6 6.6 250.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.6 6.6 250.0 1
Leishmania donovani
CHEMBL367
 EC50 5.92 5.92 1200.0 1
Leishmania donovani
CHEMBL367
 IC50 5.92 5.7933 1200.0 3
Leishmania infantum
CHEMBL612848
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 40.0 nM 7.4 Substrate activity at recombinant type-1 nitroreductase in promastigote stage of... 30092366
Trypanosoma brucei brucei EC50 = 250.0 nM 6.6 Antileishmanial activity against Trypanosoma brucei brucei AnTat 1.9 measured af... 32652409
Trypanosoma brucei brucei IC50 = 250.0 nM 6.6 Antitrypanosomal activity against trypomastigote stage of Trypanosoma brucei bru... 30092366
Leishmania donovani EC50 = 1200.0 nM 5.92 Antileishmanial activity against Leishmania donovani MHOM/IN/00/DEVI promastigot... 32652409
Leishmania donovani IC50 = 1200.0 nM 5.92 Antileishmanial activity against promastigote stage of Leishmania donovani MHOM/... 30092366
Leishmania donovani IC50 = 1500.0 nM 5.82 Antileishmanial activity against wild type promastigote stage of Leishmania dono... 30092366
Unchecked IC50 = 2000.0 nM 5.7 Substrate activity at recombinant nitroreductase 2 in promastigote stage of Leis... 30092366
Leishmania donovani IC50 = 2300.0 nM 5.64 Antileishmanial activity against intramacrophage amastigote stage of Leishmania ... 30092366
Leishmania infantum IC50 = 3000.0 nM 5.52 Antileishmanial activity against axenic amastigote stage of Leishmania infantum ... 30092366

Literature References

PubMed DOI Target Context # Activities
30092366 10.1016/j.ejmech.2018.07.064 Unchecked 7
30092366 10.1016/j.ejmech.2018.07.064 Leishmania donovani 3
32652409 10.1016/j.ejmech.2020.112558 Unchecked 2
30092366 10.1016/j.ejmech.2018.07.064 Leishmania infantum 1
30092366 10.1016/j.ejmech.2018.07.064 HepG2 1
30092366 10.1016/j.ejmech.2018.07.064 Trypanosoma brucei brucei 1
30092366 10.1016/j.ejmech.2018.07.064 THP-1 1
30092366 10.1016/j.ejmech.2018.07.064 No relevant target 1
32652409 10.1016/j.ejmech.2020.112558 HepG2 1
32652409 10.1016/j.ejmech.2020.112558 Leishmania donovani 1
32652409 10.1016/j.ejmech.2020.112558 Trypanosoma brucei brucei 1

Data from ChEMBL 36 via Core Engine