Compound Detail

CHEMBL4546829

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CS(=O)(=O)c1ccc(-c2cccc3c2OC(CNC(=O)c2ccccc2F)C3)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4546829
Phase	Preclinical
Structure Type	MOL
InChI Key	JGQWHBPAJGRBFK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.5

MW (Da)

3.63

ALogP

HBA

HBD

72.5

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 5.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NALM-6 CHEMBL614187	EC50	5.76	5.76	1750.0	1
B-ALL CHEMBL4483287	EC50	5.05	4.745	8880.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NALM-6	EC50	=	1750.0	nM	5.76	Antiproliferative activity against human NALM6 assessed as reduction in cell via...	30611980
B-ALL	EC50	=	8880.0	nM	5.05	Antiproliferative activity against mouse B-ALL cells expressing wild type BCR-AB...	30611980
B-ALL	EC50	=	36410.0	nM	4.44	Antiproliferative activity against mouse B-ALL BCR-ABL double knockout cells ass...	30611980

PubMed	DOI	Target Context	# Activities
30611980	10.1016/j.ejmech.2018.12.059	B-ALL	2
30611980	10.1016/j.ejmech.2018.12.059	NALM-6	1
30611980	10.1016/j.ejmech.2018.12.059	UoC-B1	1
30611980	10.1016/j.ejmech.2018.12.059	KOPN-8	1
30611980	10.1016/j.ejmech.2018.12.059	SUP-B15	1
30611980	10.1016/j.ejmech.2018.12.059	MV4-11	1
30611980	10.1016/j.ejmech.2018.12.059	K562	1
30611980	10.1016/j.ejmech.2018.12.059	Unchecked	1
30611980	10.1016/j.ejmech.2018.12.059	BJ	1

Data from ChEMBL 36 via Core Engine