Compound Detail

CHEMBL2393095

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NCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2393095
Phase	Preclinical
Structure Type	MOL
InChI Key	LKSHTRXNBWUALR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

374.0

MW (Da)

5.87

ALogP

HBA

HBD

50.9

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	9.22	8.6567	0.6	3
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.64	5.64	2310.0	1
Rattus norvegicus CHEMBL376	IC50	5.12	5.12	7620.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	0.604	nM	9.22	Inhibition of electric eel AChE using acetylthiocholine as substrate preincubate...	23535563
Acetylcholinesterase	IC50	=	1.22	nM	8.91	Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish pe...	23535563
Acetylcholinesterase	IC50	=	14.5	nM	7.84	Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei...	27591008
NON-PROTEIN TARGET	IC50	=	2310.0	nM	5.64	Antitrypanosomal activity against Trypanosoma brucei 221 bloodstream forms asses...	27591008
Rattus norvegicus	IC50	=	7620.0	nM	5.12	Cytotoxicity against rat L6 cells after 6 days by resazurin based fluorescence a...	27591008

PubMed	DOI	Target Context	# Activities
23535563	10.1016/j.bmc.2013.02.047	Acetylcholinesterase	5
27591008	10.1016/j.bmc.2016.08.036	NON-PROTEIN TARGET	2
27591008	10.1016/j.bmc.2016.08.036	Rattus norvegicus	1
27591008	10.1016/j.bmc.2016.08.036	Acetylcholinesterase	1
27591008	10.1016/j.bmc.2016.08.036	ADMET	1
27591008	10.1016/j.bmc.2016.08.036	Unchecked	1

Data from ChEMBL 36 via Core Engine