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Compound Detail

CHEMBL3397244

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

Basic Information

ChEMBL ID CHEMBL3397244
Phase Preclinical
Structure Type MOL
InChI Key DIRMAXXETACGIO-UHFFFAOYSA-N
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

297.3
MW (Da)
0.45
ALogP
7
HBA
2
HBD
101.4
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H15N3O4S
MW 297.34
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.99

Activity Summary

IC50 12 meas. best 5.54
EC50 1 meas. best 4.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 5.54 4.692 2900.0 5
Leishmania amazonensis
CHEMBL612877
 IC50 5.54 5.15 2900.0 2
Leishmania donovani
CHEMBL367
 IC50 4.6 4.6 25120.0 2
THP-1
CHEMBL614245
 IC50 4.5 4.5 31620.0 1
H9c2
CHEMBL614576
 IC50 4.5 4.5 31620.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 4.45 4.45 35700.0 1
Trypanosoma brucei
CHEMBL612849
 IC50 4.4 4.4 39810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania amazonensis IC50 = 2900.0 nM 5.54 Antileishmanial activity against promastigote stage of Leishmania amazonensis WH... 25461316
Trypanosoma cruzi IC50 = 2900.0 nM 5.54 Antitrypanosomal activity against epimastigote stage of Trypanosoma cruzi Y afte... 25461316
Leishmania amazonensis IC50 = 17300.0 nM 4.76 Antileishmanial activity against amastigote stage of Leishmania amazonensis WHOM... 25461316
Trypanosoma cruzi IC50 = 23510.0 nM 4.63 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen trypomastigote form... 30100019
Leishmania donovani IC50 = 25120.0 nM 4.6 Antileishmanial activity against Leishmania donovani MHOM/SD/62/1S-CL2D LdBOB am... 30100019
Leishmania donovani IC50 = 25120.0 nM 4.6 Antileishmanial activity against Leishmania donovani MHOM/SD/62/1S-CL2D LdBOB ax... 30100019
THP-1 IC50 = 31620.0 nM 4.5 Cytotoxicity against human THP1 cells infected with Leishmania donovani MHOM/SD/... 30100019
H9c2 IC50 = 31620.0 nM 4.5 Cytotoxicity against rat H9c2 cells infected with Trypanosoma cruzi Tulahuen ama... 30100019
Trypanosoma cruzi IC50 = 31620.0 nM 4.5 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigote forms in... 30100019
Trypanosoma cruzi EC50 = 35700.0 nM 4.45 Antitrypanosomal activity against trypomastigote stage of Trypanosoma cruzi Y in... 25461316
Trypanosoma cruzi IC50 = 39810.0 nM 4.4 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigote forms in... 30100019
Trypanosoma brucei IC50 = 39810.0 nM 4.4 Antitrypanosomal activity against Trypanosoma brucei Lister 427 bloodstream form... 30100019
Trypanosoma cruzi IC50 = 40500.0 nM 4.39 Antitrypanosomal activity against amastigote stage of Trypanosoma cruzi Y infect... 25461316

Literature References

PubMed DOI Target Context # Activities
25461316 10.1016/j.ejmech.2014.11.018 ADMET 6
25461316 10.1016/j.ejmech.2014.11.018 Trypanosoma cruzi 3
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 Leishmania amazonensis 2
25461316 10.1016/j.ejmech.2014.11.018 Unchecked 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