Compound Detail

CHEMBL2393498

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O=C(COc1cc(=O)oc2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2393498
Phase	Preclinical
Structure Type	MOL
InChI Key	PKKUPJBNYDTFOM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

433.3

MW (Da)

3.83

ALogP

HBA

HBD

63.0

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	5.64	5.64	2300.0	1
Unchecked CHEMBL612545	IC50	4.7	4.7	19750.0	1
Cholinesterase CHEMBL5763	IC50	4.05	4.05	89000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	2300.0	nM	5.64	Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei...	23644208
Unchecked	IC50	=	19750.0	nM	4.7	Inhibition of Staphylococcus aureus FabI assessed as oxidation of NADH to NAD+ b...	25306465
Cholinesterase	IC50	=	89000.0	nM	4.05	Inhibition of equine serum BChE using butylthiocholine iodide as substrate prein...	23644208

PubMed	DOI	Target Context	# Activities
23644208	10.1016/j.ejmech.2013.03.021	NON-PROTEIN TARGET	1
23644208	10.1016/j.ejmech.2013.03.021	Unchecked	1
23644208	10.1016/j.ejmech.2013.03.021	Cholinesterase	1
23644208	10.1016/j.ejmech.2013.03.021	Acetylcholinesterase	1
25306465	10.1016/j.bmc.2014.09.048	Bacillus subtilis	1
25306465	10.1016/j.bmc.2014.09.048	Staphylococcus aureus	1
25306465	10.1016/j.bmc.2014.09.048	Escherichia coli	1
25306465	10.1016/j.bmc.2014.09.048	Pseudomonas aeruginosa	1
25306465	10.1016/j.bmc.2014.09.048	Unchecked	1

Data from ChEMBL 36 via Core Engine