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Compound Detail

CHEMBL4474353

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CN(C)c1c(N(C)CCCN=C=S)c(=O)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4474353
Phase Preclinical
Structure Type MOL
InChI Key APOWODFEIYMQEK-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

253.3
MW (Da)
0.28
ALogP
6
HBA
0
HBD
53.0
PSA (Ų)
0.32
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 C11H15N3O2S
MW 253.33
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.20

Activity Summary

IC50 2 meas. best 5.5
EC50 1 meas. best 5.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.78 5.78 1659.6 1
BACH1/MafK
CHEMBL4523627
 IC50 5.5 5.5 3162.3 1
Unchecked
CHEMBL612545
 IC50 4.3 4.3 50118.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1659.59 nM 5.78 Activation of Keap1/Cul3/Nrf2 in human BEAS2B cells assessed as increase in NQO1... 30626555
BACH1/MafK IC50 = 3162.28 nM 5.5 Inhibition of Bach1-Mafk interaction (unknown origin) by luciferase reporter gen... 30626555
Unchecked IC50 = 50118.72 nM 4.3 Binding affinity to FLAG/His-tagged Keap1 (unknown origin)/biotinylated full-len... 30626555

Literature References

PubMed DOI Target Context # Activities
30626555 10.1016/j.bmc.2018.12.026 No relevant target 5
30626555 10.1016/j.bmc.2018.12.026 Unchecked 4
30626555 10.1016/j.bmc.2018.12.026 ADMET 4
30626555 10.1016/j.bmc.2018.12.026 Mus musculus 4
30626555 10.1016/j.bmc.2018.12.026 Kelch-like ECH-associated protein 1 2
30626555 10.1016/j.bmc.2018.12.026 Keap1/Nrf2 1
30626555 10.1016/j.bmc.2018.12.026 BACH1/MafK 1

Data from ChEMBL 36 via Core Engine