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Compound Detail

CHEMBL3085891

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

Basic Information

ChEMBL ID CHEMBL3085891
Phase Preclinical
Structure Type MOL
InChI Key WHGHPQNWLBWZMI-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

320.8
MW (Da)
3.93
ALogP
2
HBA
2
HBD
62.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13ClN2O2S
MW 320.80
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.92

Activity Summary

IC50 4 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania guyanensis
CHEMBL612793
 IC50 4.98 4.98 10400.0 1
Leishmania infantum
CHEMBL612848
 IC50 4.91 4.91 12400.0 1
Leishmania amazonensis
CHEMBL612877
 IC50 4.74 4.74 18200.0 1
Leishmania braziliensis
CHEMBL612878
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania guyanensis IC50 = 10400.0 nM 4.98 Leishmanicidal activity against extracellular promastigote stage of Leishmania g... 24151871
Leishmania infantum IC50 = 12400.0 nM 4.91 Leishmanicidal activity against extracellular promastigote stage of Leishmania i... 24151871
Leishmania amazonensis IC50 = 18200.0 nM 4.74 Leishmanicidal activity against extracellular promastigote stage of Leishmania a... 24151871
Leishmania braziliensis IC50 = 23000.0 nM 4.64 Leishmanicidal activity against extracellular promastigote stage of Leishmania b... 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