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Compound Detail

CHEMBL2441910

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

Basic Information

ChEMBL ID CHEMBL2441910
Phase Preclinical
Structure Type MOL
InChI Key MUGNTZIRVAXXIA-UHFFFAOYSA-N
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

475.1
MW (Da)
3.74
ALogP
6
HBA
0
HBD
94.6
PSA (Ų)
0.42
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 C14H9Br2N3O4S
MW 475.12
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.65

Activity Summary

IC50 12 meas. best 7.16
EC50 2 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.16 6.34 70.0 2
Leishmania donovani
CHEMBL367
 EC50 5.75 5.75 1800.0 1
Leishmania donovani
CHEMBL367
 IC50 5.75 5.5 1800.0 6
Trypanosoma brucei brucei
CHEMBL612851
 EC50 5.54 5.54 2900.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.54 5.54 2900.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.48 5.42 3300.0 2
Plasmodium falciparum
CHEMBL364
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 70.0 nM 7.16 Substrate activity at recombinant type-1 nitroreductase in promastigote stage of... 30092366
Leishmania donovani EC50 = 1800.0 nM 5.75 Antileishmanial activity against Leishmania donovani MHOM/IN/00/DEVI promastigot... 32652409
Leishmania donovani IC50 = 1800.0 nM 5.75 Antimicrobial activity against Leishmania donovani MHOM/IN/00/DEVI promastigotes... 24080103
Leishmania donovani IC50 = 1800.0 nM 5.75 Antileishmanial activity against promastigote stage of Leishmania donovani MHOM/... 30092366
Leishmania donovani IC50 = 1900.0 nM 5.72 Antileishmanial activity against wild type promastigote stage of Leishmania dono... 30092366
Trypanosoma brucei brucei EC50 = 2900.0 nM 5.54 Antileishmanial activity against Trypanosoma brucei brucei AnTat 1.9 measured af... 32652409
Trypanosoma brucei brucei IC50 = 2900.0 nM 5.54 Antitrypanosomal activity against trypomastigote stage of Trypanosoma brucei bru... 30092366
Unchecked IC50 = 3000.0 nM 5.52 Substrate activity at recombinant nitroreductase 2 in promastigote stage of Leis... 30092366
Leishmania infantum IC50 = 3300.0 nM 5.48 Antimicrobial activity against Leishmania infantum MCAN/ES/98/LLM-877 promastigo... 24080103
Leishmania infantum IC50 = 4400.0 nM 5.36 Antileishmanial activity against axenic amastigote stage of Leishmania infantum ... 30092366
Leishmania donovani IC50 = 5500.0 nM 5.26 Antimicrobial activity against Leishmania donovani MHOM/IN/00/DEVI amastigotes i... 24080103
Leishmania donovani IC50 = 5500.0 nM 5.26 Antileishmanial activity against intracellular amastigote stage of Leishmania do... 25846065
Leishmania donovani IC50 = 5500.0 nM 5.26 Antileishmanial activity against intramacrophage amastigote stage of Leishmania ... 30092366
Plasmodium falciparum IC50 = 16000.0 nM 4.8 Antiplasmodial activity against Plasmodium falciparum K1 infected in human eryth... 24080103

Literature References

PubMed DOI Target Context # Activities
30092366 10.1016/j.ejmech.2018.07.064 Unchecked 6
24080103 10.1016/j.bmc.2013.09.002 Unchecked 5
30092366 10.1016/j.ejmech.2018.07.064 Leishmania donovani 3
24080103 10.1016/j.bmc.2013.09.002 Leishmania donovani 2
32652409 10.1016/j.ejmech.2020.112558 Unchecked 2
32652409 10.1016/j.ejmech.2020.112558 No relevant target 1
32652409 10.1016/j.ejmech.2020.112558 Trypanosoma brucei brucei 1
32652409 10.1016/j.ejmech.2020.112558 Leishmania donovani 1
32652409 10.1016/j.ejmech.2020.112558 HepG2 1
30092366 10.1016/j.ejmech.2018.07.064 No relevant target 1
30092366 10.1016/j.ejmech.2018.07.064 THP-1 1
30092366 10.1016/j.ejmech.2018.07.064 Trypanosoma brucei brucei 1
30092366 10.1016/j.ejmech.2018.07.064 HepG2 1
30092366 10.1016/j.ejmech.2018.07.064 Leishmania infantum 1
25846065 10.1016/j.bmc.2015.03.064 Leishmania donovani 1
24080103 10.1016/j.bmc.2013.09.002 ADMET 1
24080103 10.1016/j.bmc.2013.09.002 HepG2 1
24080103 10.1016/j.bmc.2013.09.002 Leishmania infantum 1
24080103 10.1016/j.bmc.2013.09.002 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine