Compound Detail

CHEMBL5439664

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O=C1NCc2ccccc2-c2cc(c(F)cc2F)NS(=O)(=O)c2cc1cc(Cl)c2O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5439664
Phase	Preclinical
Structure Type	MOL
InChI Key	IHUOHJDNYCBQBU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.9

MW (Da)

4.04

ALogP

HBA

HBD

95.5

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 7.16

Kd 2 meas. best 6.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ATP-citrate synthase CHEMBL3720	IC50	7.16	7.16	69.7	3
ATP-citrate synthase CHEMBL3720	Kd	6.42	6.42	376.2	2

Parameter	Value	Units	Species
CL	3.27	mL.min-1.kg-1	Homo sapiens
T1/2	8.85	hr	Homo sapiens
T1/2	8.854	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ATP-citrate synthase	IC50	=	69.7	nM	7.16	Inhibition of ACLY (unknown origin)	37428122
ATP-citrate synthase	IC50	=	69.7	nM	7.16	Inhibition of human ACLY	37428122
ATP-citrate synthase	IC50	=	69.7	nM	7.16	Inhibition of ATP citrate lyase (unknown origin)	38754142
ATP-citrate synthase	Kd	=	376.2	nM	6.42	Binding affinity to ACLY (unknown origin) assessed as dissociation constant	37428122
ATP-citrate synthase	Kd	=	376.2	nM	6.42	Binding affinity to ATP citrate lyase (unknown origin) assessed as dissociation ...	38754142

PubMed	DOI	Target Context	# Activities
37428122	10.1021/acs.jmedchem.3c00179	ATP-citrate synthase	3
38754142	10.1016/j.ejmech.2024.116501	ATP-citrate synthase	2
38754142	10.1016/j.ejmech.2024.116501	ADMET	2
37428122	10.1021/acs.jmedchem.3c00179	ADMET	1

Data from ChEMBL 36 via Core Engine