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Compound Detail

CHEMBL5420380

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CC(C)C1S/C(=N/N=C/c2ccccn2)N(C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5420380
Phase Preclinical
Structure Type MOL
InChI Key OYISCKYVJDZIQU-FYCYHCOWSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

276.4
MW (Da)
2.00
ALogP
5
HBA
0
HBD
57.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16N4OS
MW 276.37
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.22

Activity Summary

IC50 4 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 6.12 5.54 750.0 2
Leishmania amazonensis
CHEMBL612877
 IC50 4.73 4.715 18570.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 750.0 nM 6.12 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigotes infecte... 37062170
Trypanosoma cruzi IC50 = 11000.0 nM 4.96 Antitrypanosomal activity against Trypanosoma cruzi Y trypomastigotes infected i... 37062170
Leishmania amazonensis IC50 = 18570.0 nM 4.73 Antileishmanial activity against Leishmania amazonensis WHOM/00 LTB 0016 amastig... 37062170
Leishmania amazonensis IC50 = 20200.0 nM 4.7 Antileishmanial activity against Leishmania amazonensis WHOM/00 LTB 0016 promast... 37062170

Literature References

PubMed DOI Target Context # Activities
37062170 10.1016/j.ejmech.2023.115310 ADMET 4
37062170 10.1016/j.ejmech.2023.115310 Trypanosoma cruzi 2
37062170 10.1016/j.ejmech.2023.115310 Leishmania amazonensis 2
37062170 10.1016/j.ejmech.2023.115310 RAW264.7 1

Data from ChEMBL 36 via Core Engine