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Compound Detail

CHEMBL424146

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O=S(=O)(Nc1ccc2c[nH]nc2c1)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL424146
Phase Preclinical
Structure Type MOL
InChI Key ALCTZFTWBPOPAW-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

307.8
MW (Da)
3.02
ALogP
3
HBA
2
HBD
74.8
PSA (Ų)
0.78
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 C13H10ClN3O2S
MW 307.76
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -2.10

Activity Summary

IC50 6 meas. best 4.91
Ki 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 4.91 4.75 12350.0 2
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
CHEMBL1250346
 Ki 4.77 4.77 17000.0 1
Leishmania braziliensis
CHEMBL612878
 IC50 4.45 4.45 35600.0 1
Leishmania infantum
CHEMBL612848
 IC50 4.36 4.36 43500.0 1
Leishmania guyanensis
CHEMBL612793
 IC50 4.34 4.34 46100.0 1
Leishmania amazonensis
CHEMBL612877
 IC50 4.23 4.23 59100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 12350.0 nM 4.91 Trypanocidal activity against intracellular amastigote stage of Trypanosoma cruz... 24151871
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Ki = 17000.0 nM 4.77 Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucle... 14667220
Trypanosoma cruzi IC50 = 25900.0 nM 4.59 Trypanocidal activity against extracellular epimastigote stage of Trypanosoma cr... 24151871
Leishmania braziliensis IC50 = 35600.0 nM 4.45 Leishmanicidal activity against extracellular promastigote stage of Leishmania b... 24151871
Leishmania infantum IC50 = 43500.0 nM 4.36 Leishmanicidal activity against extracellular promastigote stage of Leishmania i... 24151871
Leishmania guyanensis IC50 = 46100.0 nM 4.34 Leishmanicidal activity against extracellular promastigote stage of Leishmania g... 24151871
Leishmania amazonensis IC50 = 59100.0 nM 4.23 Leishmanicidal activity against extracellular promastigote stage of Leishmania a... 24151871

Literature References

PubMed DOI Target Context # Activities
24151871 10.1021/jm4006127 Trypanosoma cruzi 5
24151871 10.1021/jm4006127 Leishmania amazonensis 2
24151871 10.1021/jm4006127 Leishmania infantum 2
14667220 10.1021/jm0302039 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase 1
24151871 10.1021/jm4006127 Unchecked 1
24151871 10.1021/jm4006127 ADMET 1
24151871 10.1021/jm4006127 J774 1
24151871 10.1021/jm4006127 Leishmania guyanensis 1
24151871 10.1021/jm4006127 Leishmania braziliensis 1

Data from ChEMBL 36 via Core Engine