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Compound Detail

CHEMBL4459154

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NS(=O)(=O)c1ccc(NC(=S)NNc2c3c(nc4ccccc24)CCCC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4459154
Phase Preclinical
Structure Type MOL
InChI Key WJZURRJVYGWLGY-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

427.6
MW (Da)
3.07
ALogP
5
HBA
4
HBD
109.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N5O2S2
MW 427.56
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.75

Activity Summary

IC50 6 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 6.51 6.51 307.0 1
Unchecked
CHEMBL612545
 IC50 6.44 5.965 361.0 2
Acetylcholinesterase
CHEMBL4078
 IC50 6.1 6.1 792.0 1
Acetylcholinesterase
CHEMBL220
 IC50 6.02 6.02 961.0 1
HepG2
CHEMBL395
 IC50 4.37 4.37 42300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 307.0 nM 6.51 Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-... 30771604
Unchecked IC50 = 361.0 nM 6.44 Inhibition of equine butyrylcholinesterase using butyrylthiocholine iodide as su... 30771604
Acetylcholinesterase IC50 = 792.0 nM 6.1 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incu... 30771604
Acetylcholinesterase IC50 = 961.0 nM 6.02 Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate... 30771604
Unchecked IC50 = 3250.0 nM 5.49 Toxicity in mouse neuronal cells assessed as reduction in cell viability incubat... 30771604
HepG2 IC50 = 42300.0 nM 4.37 Cytotoxicity against human HepG2 cell assessed as reduction in cell viability in... 30771604

Literature References

PubMed DOI Target Context # Activities
30771604 10.1016/j.ejmech.2019.02.012 Unchecked 3
30771604 10.1016/j.ejmech.2019.02.012 Acetylcholinesterase 2
30771604 10.1016/j.ejmech.2019.02.012 HepG2 2
30771604 10.1016/j.ejmech.2019.02.012 Cholinesterase 1
30771604 10.1016/j.ejmech.2019.02.012 Cholinesterases; ACHE & BCHE 1

Data from ChEMBL 36 via Core Engine