Compound Detail

CHEMBL2022932

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2022932
Phase	Preclinical
Structure Type	MOL
InChI Key	PYEGNFZGBZTQCZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

306.4

MW (Da)

1.14

ALogP

HBA

HBD

82.1

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	7.54	7.54	29.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	29.0	nM	7.54	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