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Compound Detail

CHEMBL4539329

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CC(=O)OCCC1S/C(=N\N=C\c2c(-c3ccccc3)[nH]c3ccccc23)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4539329
Phase Preclinical
Structure Type MOL
InChI Key WGYDORQHYKEMHZ-YDZHTSKRSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
3.71
ALogP
6
HBA
2
HBD
95.9
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N4O3S
MW 420.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.44

Activity Summary

IC50 8 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 7.22 7.22 60.0 2
Trypanosoma brucei gambiense
CHEMBL613768
 IC50 6.64 6.64 230.0 2
Leishmania major
CHEMBL612879
 IC50 5.46 5.46 3510.0 1
Unchecked
CHEMBL612545
 IC50 4.68 4.68 20920.0 1
BJ
CHEMBL614358
 IC50 4.43 4.43 37050.0 1
MRC5
CHEMBL614181
 IC50 4.37 4.37 42760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 60.0 nM 7.22 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... 31051403
Trypanosoma brucei brucei IC50 = 60.0 nM 7.22 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... 33091607
Trypanosoma brucei gambiense IC50 = 230.0 nM 6.64 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei gambien... 31051403
Trypanosoma brucei gambiense IC50 = 230.0 nM 6.64 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei gambien... 33091607
Leishmania major IC50 = 3510.0 nM 5.46 Antileishmanial activity against Leishmania major FV1 assessed as reduction in p... 33091607
Unchecked IC50 = 20920.0 nM 4.68 Cytotoxicity against human AB943 cells assessed as reduction in cell viability a... 31051403
BJ IC50 = 37050.0 nM 4.43 Cytotoxicity against human BJ cells after 24 hrs by redox-sensitive dye based fl... 33091607
MRC5 IC50 = 42760.0 nM 4.37 Cytotoxicity against human MRC5 cells after 24 hrs by redox-sensitive dye based ... 33091607

Literature References

PubMed DOI Target Context # Activities
31051403 10.1016/j.ejmech.2019.04.052 Unchecked 2
31051403 10.1016/j.ejmech.2019.04.052 Trypanosoma brucei brucei 1
31051403 10.1016/j.ejmech.2019.04.052 Trypanosoma brucei gambiense 1
31051403 10.1016/j.ejmech.2019.04.052 ADMET 1
33091607 10.1016/j.bmcl.2020.127616 Trypanosoma brucei brucei 1
33091607 10.1016/j.bmcl.2020.127616 Trypanosoma brucei gambiense 1
33091607 10.1016/j.bmcl.2020.127616 Leishmania major 1
33091607 10.1016/j.bmcl.2020.127616 BJ 1
33091607 10.1016/j.bmcl.2020.127616 MRC5 1
33091607 10.1016/j.bmcl.2020.127616 ADMET 1

Data from ChEMBL 36 via Core Engine