Compound Detail

CHEMBL130628

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O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL130628
Phase	Preclinical
Structure Type	MOL
InChI Key	GTBUYLWBDILEPY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.9

MW (Da)

4.71

ALogP

HBA

HBD

51.0

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hormone-sensitive lipase CHEMBL5582	IC50	8.15	8.15	7.1	1
Acetylcholinesterase CHEMBL220	IC50	6.52	6.52	300.0	1
Hormone-sensitive lipase CHEMBL3590	IC50	6.4	6.4	400.0	1
Cholinesterase CHEMBL1914	IC50	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hormone-sensitive lipase	IC50	=	7.06	nM	8.15	Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay	18808096
Acetylcholinesterase	IC50	=	300.0	nM	6.52	Inhibitory concentration against acetylcholinesterase	14711311
Hormone-sensitive lipase	IC50	=	400.0	nM	6.4	Inhibition of hormone sensitive lipase (HSL).	14711311
Cholinesterase	IC50	=	1000.0	nM	6.0	Inhibitory concentration against butyrylcholinesterase.	14711311

PubMed	DOI	Target Context	# Activities
14711311	10.1021/jm031004s	Hormone-sensitive lipase	1
14711311	10.1021/jm031004s	Cholinesterase	1
14711311	10.1021/jm031004s	Acetylcholinesterase	1
18808096	10.1021/jm800718k	Hormone-sensitive lipase	1

Data from ChEMBL 36 via Core Engine