Compound Detail

CHEMBL3108858

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O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccon2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3108858
Phase	Preclinical
Structure Type	MOL
InChI Key	AIDVIFPYWYKRCE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.3

MW (Da)

3.96

ALogP

HBA

HBD

101.3

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ATP-dependent 6-phosphofructokinase CHEMBL3108659	IC50	6.89	6.89	130.0	1
ATP-dependent 6-phosphofructokinase CHEMBL5686	IC50	6.43	6.43	370.0	1

Parameter	Value	Units	Species
T1/2	5.5	hr	Homo sapiens
T1/2	0.5	hr	Rattus norvegicus
T1/2	3.85	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ATP-dependent 6-phosphofructokinase	IC50	=	130.0	nM	6.89	Inhibition of Trypanosoma cruzi PFK	24900769
ATP-dependent 6-phosphofructokinase	IC50	=	370.0	nM	6.43	Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-...	24900769

PubMed	DOI	Target Context	# Activities
24900769	10.1021/ml400259d	ATP-dependent 6-phosphofructokinase	4
24900769	10.1021/ml400259d	Trypanosoma brucei brucei	2
24900769	10.1021/ml400259d	Plasma	2
24900769	10.1021/ml400259d	Liver microsome	2
30641409	10.1016/j.ejmech.2019.01.013	Unchecked	2
24900769	10.1021/ml400259d	ADMET	1
24900769	10.1021/ml400259d	No relevant target	1
24900769	10.1021/ml400259d	MRC5	1

Data from ChEMBL 36 via Core Engine