Compound Detail

CHEMBL2019030

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Cl.O=C(NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2ccccc2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2019030
Phase	Preclinical
Structure Type	MOL
InChI Key	FYEQCHUPAGXNOZ-UHFFFAOYSA-N
Parent Compound	CHEMBL2021737
Active Moiety	CHEMBL2021737

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

525.7

MW (Da)

7.18

ALogP

HBA

HBD

84.2

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL1914	IC50	9.82	9.82	0.1	1
Cholinesterase CHEMBL5763	IC50	9.74	9.74	0.2	1
Acetylcholinesterase CHEMBL220	IC50	7.76	7.76	17.5	1
Acetylcholinesterase CHEMBL4768	IC50	7.12	7.12	75.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	IC50	=	0.15	nM	9.82	Inhibition of human serum BChE by Ellman's method	22243648
Cholinesterase	IC50	=	0.18	nM	9.74	Inhibition of horse serum BChE by Ellman's method	22243648
Acetylcholinesterase	IC50	=	17.5	nM	7.76	Inhibition of human erythrocytes AChE by Ellman's method	22243648
Acetylcholinesterase	IC50	=	75.0	nM	7.12	Inhibition of bovine erythrocytes AChE by Ellman's method	22243648

PubMed	DOI	Target Context	# Activities
22243648	10.1021/jm201460y	Cholinesterase	2
22243648	10.1021/jm201460y	Acetylcholinesterase	2
22243648	10.1021/jm201460y	ADMET	1
22243648	10.1021/jm201460y	NON-PROTEIN TARGET	1
22243648	10.1021/jm201460y	Cholinesterases; ACHE & BCHE	1

Data from ChEMBL 36 via Core Engine