Compound Detail

CHEMBL5412970

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5412970
Phase	Preclinical
Structure Type	MOL
InChI Key	DDQJAXGJMXUMJC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

659.6

MW (Da)

7.69

ALogP

HBA

HBD

118.0

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	6.42	6.42	378.0	1
Acetylcholinesterase CHEMBL220	IC50	5.25	5.25	5623.0	1
Cholinesterase CHEMBL5763	IC50	4.92	4.92	12052.0	1
No relevant target CHEMBL2362975	IC50	4.3	4.3	50000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	378.0	nM	6.42	Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei...	37031527
Acetylcholinesterase	IC50	=	5623.0	nM	5.25	Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate...	37031527
Cholinesterase	IC50	=	12052.0	nM	4.92	Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr...	37031527
No relevant target	IC50	=	50000.0	nM	4.3	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