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Compound Detail

CHEMBL3397252

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COc1ccc2nc(S(C)(=O)=O)c(NCCC(C)C)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3397252
Phase Preclinical
Structure Type MOL
InChI Key JSRQOCKDKSEVKL-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
2.50
ALogP
6
HBA
1
HBD
81.2
PSA (Ų)
0.88
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H21N3O3S
MW 323.42
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.96

Activity Summary

IC50 7 meas. best 4.8
EC50 1 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 4.8 4.64 15850.0 3
Leishmania amazonensis
CHEMBL612877
 IC50 4.67 4.67 21200.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 4.64 4.64 22900.0 1
Trypanosoma brucei
CHEMBL612849
 IC50 4.6 4.6 25120.0 1
H9c2
CHEMBL614576
 IC50 4.5 4.5 31620.0 1
THP-1
CHEMBL614245
 IC50 4.4 4.4 39810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 15850.0 nM 4.8 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigote forms in... 30100019
Trypanosoma cruzi IC50 = 19950.0 nM 4.7 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigote forms in... 30100019
Leishmania amazonensis IC50 = 21200.0 nM 4.67 Antileishmanial activity against promastigote stage of Leishmania amazonensis WH... 25461316
Trypanosoma cruzi EC50 = 22900.0 nM 4.64 Antitrypanosomal activity against trypomastigote stage of Trypanosoma cruzi Y in... 25461316
Trypanosoma brucei IC50 = 25120.0 nM 4.6 Antitrypanosomal activity against Trypanosoma brucei Lister 427 bloodstream form... 30100019
H9c2 IC50 = 31620.0 nM 4.5 Cytotoxicity against rat H9c2 cells infected with Trypanosoma cruzi Tulahuen ama... 30100019
Trypanosoma cruzi IC50 = 38000.0 nM 4.42 Antitrypanosomal activity against epimastigote stage of Trypanosoma cruzi Y afte... 25461316
THP-1 IC50 = 39810.0 nM 4.4 Cytotoxicity against human THP1 cells infected with Leishmania donovani MHOM/SD/... 30100019

Literature References

PubMed DOI Target Context # Activities
25461316 10.1016/j.ejmech.2014.11.018 ADMET 5
30100019 10.1016/j.bmc.2018.06.033 Leishmania donovani 3
30100019 10.1016/j.bmc.2018.06.033 Trypanosoma cruzi 3
25461316 10.1016/j.ejmech.2014.11.018 Trypanosoma cruzi 2
25461316 10.1016/j.ejmech.2014.11.018 Leishmania amazonensis 1
30100019 10.1016/j.bmc.2018.06.033 HepG2 1
30100019 10.1016/j.bmc.2018.06.033 THP-1 1
30100019 10.1016/j.bmc.2018.06.033 H9c2 1
30100019 10.1016/j.bmc.2018.06.033 Trypanosoma brucei 1

Data from ChEMBL 36 via Core Engine