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Compound Detail

CHEMBL4450630

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O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(Sc3ccc(Br)cc3)cc(Cl)cn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4450630
Phase Preclinical
Structure Type MOL
InChI Key ISPROKRBNAORAW-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

538.8
MW (Da)
5.78
ALogP
7
HBA
0
HBD
94.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13BrClN3O4S2
MW 538.83
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.74

Activity Summary

IC50 8 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 6.0 5.73 1000.0 2
Leishmania major
CHEMBL612879
 IC50 5.89 5.595 1300.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.42 5.42 3800.0 1
Trichomonas vaginalis
CHEMBL612884
 IC50 5.34 5.34 4600.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.21 5.21 6200.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 1000.0 nM 6.0 Antileishmanial activity against promastigote stage of Leishmania donovani MHOM/... 30655943
Leishmania major IC50 = 1300.0 nM 5.89 Antileishmanial activity against promastigote stage of Leishmania major MHOM/IL/... 30655943
Leishmania donovani IC50 = 3500.0 nM 5.46 Antileishmanial activity against intracellular amastigote stage of Leishmania do... 30655943
Trypanosoma brucei brucei IC50 = 3800.0 nM 5.42 Antitrypanosomal activity against trypomastigote stage of Trypanosoma brucei bru... 30655943
Trichomonas vaginalis IC50 = 4600.0 nM 5.34 Antiprotozoal activity against Trichomonas vaginalis TVR87 measured after 48 hrs... 30655943
Leishmania major IC50 = 5000.0 nM 5.3 Antileishmanial activity against intracellular amastigote stage of Leishmania ma... 30655943
Trypanosoma cruzi IC50 = 6200.0 nM 5.21 Antitrypanosomal activity against Trypanosoma cruzi MHOM/BR/78/Silvio cloneX10/7... 30655943
Leishmania infantum IC50 = 9000.0 nM 5.05 Antileishmanial activity against Leishmania infantum axenic amastigotes after 48... 30655943

Literature References

PubMed DOI Target Context # Activities
30655943 10.1021/acsmedchemlett.8b00347 Leishmania donovani 2
30655943 10.1021/acsmedchemlett.8b00347 Leishmania major 2
30655943 10.1021/acsmedchemlett.8b00347 No relevant target 2
30655943 10.1021/acsmedchemlett.8b00347 HepG2 1
30655943 10.1021/acsmedchemlett.8b00347 Leishmania infantum 1
30655943 10.1021/acsmedchemlett.8b00347 Unchecked 1
30655943 10.1021/acsmedchemlett.8b00347 Trichomonas vaginalis 1
30655943 10.1021/acsmedchemlett.8b00347 Trypanosoma brucei brucei 1
30655943 10.1021/acsmedchemlett.8b00347 Trypanosoma cruzi 1
30655943 10.1021/acsmedchemlett.8b00347 THP-1 1

Data from ChEMBL 36 via Core Engine