Compound Detail

CHEMBL4439554

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Oc1ccc(/C=N/c2c3c(nc4ccccc24)CCCC3)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4439554
Phase	Preclinical
Structure Type	MOL
InChI Key	LPFRQQSAVVOOFW-FYJGNVAPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

302.4

MW (Da)

4.57

ALogP

HBA

HBD

45.5

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.77

IC50 2 meas. best 6.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL5763	Ki	7.77	7.77	17.0	1
Cholinesterase CHEMBL1914	IC50	6.71	6.71	194.0	1
Acetylcholinesterase CHEMBL220	IC50	5.83	5.83	1475.0	1
Acetylcholinesterase CHEMBL4078	Ki	5.75	5.635	1800.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	Ki	=	17.0	nM	7.77	Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-su...	31376562
Cholinesterase	IC50	=	194.0	nM	6.71	Inhibition of human serum BuChe by Ellman's method	31376562
Acetylcholinesterase	IC50	=	1475.0	nM	5.83	Inhibition of human recombinant AChE expressed in HEK293 cells using acetylcholi...	31376562
Acetylcholinesterase	Ki	=	1800.0	nM	5.75	Inhibition of electric eel AChE assessed as dissociation constant for enzyme-sub...	31376562
Acetylcholinesterase	Ki	=	3000.0	nM	5.52	Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inh...	31376562

PubMed	DOI	Target Context	# Activities
31376562	10.1016/j.ejmech.2019.07.053	Acetylcholinesterase	3
31376562	10.1016/j.ejmech.2019.07.053	Cholinesterase	3
31376562	10.1016/j.ejmech.2019.07.053	Unchecked	1

Data from ChEMBL 36 via Core Engine