Compound Detail

CHEMBL2022931

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C#CCN1CCc2nc3nc(OC)c(C#N)cc3c(N)c2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2022931
Phase	Preclinical
Structure Type	MOL
InChI Key	AMRDLNVIBQUEIV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

293.3

MW (Da)

1.08

ALogP

HBA

HBD

88.1

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	6.27	6.27	540.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	540.0	nM	6.27	Inhibition of electric eel AChE using acetylthiocholine iodide as substrate afte...	22503231

PubMed	DOI	Target Context	# Activities
22503231	10.1016/j.ejmech.2012.03.022	Unchecked	2
22503231	10.1016/j.ejmech.2012.03.022	Acetylcholinesterase	1
22503231	10.1016/j.ejmech.2012.03.022	Butyrylcholinesterase	1
22503231	10.1016/j.ejmech.2012.03.022	Amine oxidase [flavin-containing] A	1
22503231	10.1016/j.ejmech.2012.03.022	Amine oxidase [flavin-containing] B	1
-	10.6019/CHEMBL4513135	Candida albicans	1
-	10.6019/CHEMBL4513135	Cryptococcus neoformans	1
-	10.6019/CHEMBL4513135	Escherichia coli	1
-	10.6019/CHEMBL4513135	Klebsiella pneumoniae	1
-	10.6019/CHEMBL4513135	Pseudomonas aeruginosa	1
-	10.6019/CHEMBL4513135	Acinetobacter baumannii	1
-	10.6019/CHEMBL4513135	Staphylococcus aureus	1

Data from ChEMBL 36 via Core Engine