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Compound Detail

CHEMBL3085890

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Cc1cc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3085890
Phase Preclinical
Structure Type MOL
InChI Key BETFPFHWEUZUEE-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
3.19
ALogP
4
HBA
2
HBD
105.1
PSA (Ų)
0.57
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 C15H13N3O4S
MW 331.35
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.95

Activity Summary

IC50 4 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania amazonensis
CHEMBL612877
 IC50 4.8 4.8 15800.0 1
Leishmania braziliensis
CHEMBL612878
 IC50 4.78 4.78 16800.0 1
Leishmania guyanensis
CHEMBL612793
 IC50 4.71 4.71 19600.0 1
Leishmania infantum
CHEMBL612848
 IC50 4.45 4.45 35200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania amazonensis IC50 = 15800.0 nM 4.8 Leishmanicidal activity against extracellular promastigote stage of Leishmania a... 24151871
Leishmania braziliensis IC50 = 16800.0 nM 4.78 Leishmanicidal activity against extracellular promastigote stage of Leishmania b... 24151871
Leishmania guyanensis IC50 = 19600.0 nM 4.71 Leishmanicidal activity against extracellular promastigote stage of Leishmania g... 24151871
Leishmania infantum IC50 = 35200.0 nM 4.45 Leishmanicidal activity against extracellular promastigote stage of Leishmania i... 24151871

Literature References

PubMed DOI Target Context # Activities
24151871 10.1021/jm4006127 ADMET 1
24151871 10.1021/jm4006127 J774 1
24151871 10.1021/jm4006127 Trypanosoma cruzi 1
24151871 10.1021/jm4006127 Leishmania amazonensis 1
24151871 10.1021/jm4006127 Leishmania guyanensis 1
24151871 10.1021/jm4006127 Leishmania braziliensis 1
24151871 10.1021/jm4006127 Leishmania infantum 1

Data from ChEMBL 36 via Core Engine