Compound Detail

CHEMBL5406616

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COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5406616
Phase	Preclinical
Structure Type	MOL
InChI Key	YSTSHUWHIDBZAK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

453.9

MW (Da)

4.58

ALogP

HBA

HBD

92.7

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 8.68

Kd 2 meas. best 8.66

Ki 1 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ATP-citrate synthase CHEMBL3720	IC50	8.68	8.24	2.1	3
ATP-citrate synthase CHEMBL3720	Kd	8.66	7.775	2.2	2

Parameter	Value	Units	Species
CL	372.0	mL.min-1.kg-1	Homo sapiens
T1/2	0.056	hr	Homo sapiens
T1/2	0.056	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ATP-citrate synthase	IC50	=	2.1	nM	8.68	Inhibition of ACLY (unknown origin)	37428122
ATP-citrate synthase	IC50	=	2.1	nM	8.68	Inhibition of human recombinant ACLY by ADP-Glo assay	37428122
ATP-citrate synthase	Kd	=	2.2	nM	8.66	Binding affinity to ACLY (unknown origin) assessed as dissociation constant	37428122
ATP-citrate synthase	IC50	=	44.0	nM	7.36	Inhibition of ATP citrate lyase (unknown origin)	38754142
ATP-citrate synthase	Kd	=	128.4	nM	6.89	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	4
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