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Compound Detail

CHEMBL4435058

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S=C(NNc1c2c(nc3ccccc13)CCCC2)Nc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4435058
Phase Preclinical
Structure Type MOL
InChI Key HSUWPQYTIZQCMM-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

382.9
MW (Da)
5.08
ALogP
3
HBA
3
HBD
49.0
PSA (Ų)
0.44
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19ClN4S
MW 382.92
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.69

Activity Summary

IC50 6 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.73 5.94 185.0 2
Cholinesterase
CHEMBL1914
 IC50 6.48 6.48 328.0 1
Acetylcholinesterase
CHEMBL220
 IC50 6.11 6.11 786.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 5.42 5.42 3830.0 1
HepG2
CHEMBL395
 IC50 4.66 4.66 21900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 185.0 nM 6.73 Inhibition of equine butyrylcholinesterase using butyrylthiocholine iodide as su... 30771604
Cholinesterase IC50 = 328.0 nM 6.48 Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-... 30771604
Acetylcholinesterase IC50 = 786.0 nM 6.11 Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate... 30771604
Acetylcholinesterase IC50 = 3830.0 nM 5.42 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incu... 30771604
Unchecked IC50 = 7100.0 nM 5.15 Toxicity in mouse neuronal cells assessed as reduction in cell viability incubat... 30771604
HepG2 IC50 = 21900.0 nM 4.66 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