Compound Detail

CHEMBL5407606

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CCOP(=O)(OCC)C(Nc1ccccc1C#N)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5407606
Phase	Preclinical
Structure Type	MOL
InChI Key	XORPGTGNAJHWCZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

642.6

MW (Da)

7.36

ALogP

HBA

HBD

124.7

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	6.49	6.49	322.0	1
Acetylcholinesterase CHEMBL220	IC50	5.53	5.53	2943.0	1
Cholinesterase CHEMBL5763	IC50	4.96	4.96	11025.0	1
No relevant target CHEMBL2362975	IC50	4.41	4.41	39361.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	322.0	nM	6.49	Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei...	37031527
Acetylcholinesterase	IC50	=	2943.0	nM	5.53	Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate...	37031527
Cholinesterase	IC50	=	11025.0	nM	4.96	Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr...	37031527
No relevant target	IC50	=	39361.0	nM	4.41	Antioxidant activity assessed as ABTS radical scavenging activity incubated for ...	37031527

PubMed	DOI	Target Context	# Activities
37031527	10.1016/j.ejmech.2023.115288	Acetylcholinesterase	2
37031527	10.1016/j.ejmech.2023.115288	Cholinesterase	1
37031527	10.1016/j.ejmech.2023.115288	Unchecked	1
37031527	10.1016/j.ejmech.2023.115288	No relevant target	1

Data from ChEMBL 36 via Core Engine