Compound Detail

CHEMBL1083790

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NCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1083790
Phase	Preclinical
Structure Type	MOL
InChI Key	BMSMAYYXXZZRQN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

339.5

MW (Da)

5.21

ALogP

HBA

HBD

50.9

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	7.81	7.81	15.6	1
Acetylcholinesterase CHEMBL220	IC50	6.88	6.88	131.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.39	5.39	4070.0	1
Rattus norvegicus CHEMBL376	IC50	4.78	4.78	16600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	15.6	nM	7.81	Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei...	27591008
Acetylcholinesterase	IC50	=	131.0	nM	6.88	Inhibition of AChE	20053484
NON-PROTEIN TARGET	IC50	=	4070.0	nM	5.39	Antitrypanosomal activity against Trypanosoma brucei 221 bloodstream forms asses...	27591008
Rattus norvegicus	IC50	=	16600.0	nM	4.78	Cytotoxicity against rat L6 cells after 6 days by resazurin based fluorescence a...	27591008

PubMed	DOI	Target Context	# Activities
27591008	10.1016/j.bmc.2016.08.036	NON-PROTEIN TARGET	2
20053484	10.1016/j.ejmech.2009.12.038	Acetylcholinesterase	1
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