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Compound Detail

CHEMBL3397249

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

Basic Information

ChEMBL ID CHEMBL3397249
Phase Preclinical
Structure Type MOL
InChI Key OXUWSRPQRSSOKH-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
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 4 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 6.11 5.075 770.0 2
Trypanosoma brucei
CHEMBL612849
 IC50 4.4 4.4 39810.0 1
Leishmania amazonensis
CHEMBL612877
 IC50 4.16 4.16 69200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 770.0 nM 6.11 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen trypomastigote form... 30100019
Trypanosoma brucei IC50 = 39810.0 nM 4.4 Antitrypanosomal activity against Trypanosoma brucei Lister 427 bloodstream form... 30100019
Leishmania amazonensis IC50 = 69200.0 nM 4.16 Antileishmanial activity against promastigote stage of Leishmania amazonensis WH... 25461316
Trypanosoma cruzi IC50 = 90900.0 nM 4.04 Antitrypanosomal activity against epimastigote stage of Trypanosoma cruzi Y afte... 25461316

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