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Compound Detail

CHEMBL3356536

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O=C1C(NCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)=CC(=O)c2c(O)cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3356536
Phase Preclinical
Structure Type MOL
InChI Key QOYHHKMVCBONOU-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

447.9
MW (Da)
4.44
ALogP
6
HBA
3
HBD
91.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22ClN3O3
MW 447.92
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.05

Activity Summary

IC50 4 meas. best 9.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 9.14 9.14 0.7 2
Cholinesterase
CHEMBL1914
 IC50 6.27 6.27 540.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 0.72 nM 9.14 Inhibition of human recombinant AChE after 5 mins by Ellman method 25259726
Acetylcholinesterase IC50 = 0.72 nM 9.14 Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... 30851693
Cholinesterase IC50 = 542.0 nM 6.27 Inhibition of human plasmatic BChE after 5 mins by Ellman method 25259726
Cholinesterase IC50 = 540.0 nM 6.27 Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrat... 30851693

Literature References

PubMed DOI Target Context # Activities
25259726 10.1021/jm5010804 ADMET 4
25259726 10.1021/jm5010804 NON-PROTEIN TARGET 2
25259726 10.1021/jm5010804 Rattus norvegicus 2
25259726 10.1021/jm5010804 Acetylcholinesterase 1
25259726 10.1021/jm5010804 Cholinesterase 1
25259726 10.1021/jm5010804 Cholinesterases; ACHE & BCHE 1
25259726 10.1021/jm5010804 Amyloid-beta precursor protein 1
25259726 10.1021/jm5010804 N2a 1
25259726 10.1021/jm5010804 HepG2 1
30851693 10.1016/j.ejmech.2019.02.021 Acetylcholinesterase 1
30851693 10.1016/j.ejmech.2019.02.021 Cholinesterase 1
30851693 10.1016/j.ejmech.2019.02.021 Cholinesterases; ACHE & BCHE 1
30851693 10.1016/j.ejmech.2019.02.021 Amyloid-beta precursor protein 1
30851693 10.1016/j.ejmech.2019.02.021 No relevant target 1

Data from ChEMBL 36 via Core Engine