Compound Detail

CHEMBL2348803

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C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3cncs3)nc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2348803
Phase	Preclinical
Structure Type	MOL
InChI Key	DKQDLZHSFUBUCK-JTQLQIEISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

434.3

MW (Da)

5.66

ALogP

HBA

HBD

77.2

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.7

IC50 2 meas. best 8.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inosine-5'-monophosphate dehydrogenase CHEMBL6145	IC50	8.85	8.745	1.4	2
Toxoplasma gondii CHEMBL612888	EC50	6.7	6.09	200.0	2

Parameter	Value	Units	Species
T1/2	0.1833	hr	Mus musculus
T1/2	0.1167	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inosine-5'-monophosphate dehydrogenase	IC50	=	1.4	nM	8.85	Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH ...	23668331
Inosine-5'-monophosphate dehydrogenase	IC50	=	2.3	nM	8.64	Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH ...	23668331
Toxoplasma gondii	EC50	=	200.0	nM	6.7	Antiparasitic activity against transgenic Toxoplasma gondii expressing Cryptospo...	23668331
Toxoplasma gondii	EC50	=	3300.0	nM	5.48	Antiparasitic activity against wild-type Toxoplasma gondii expressing eukaryotic...	23668331

PubMed	DOI	Target Context	# Activities
23668331	10.1021/jm400241j	Toxoplasma gondii	3
23668331	10.1021/jm400241j	Liver	2
23668331	10.1021/jm400241j	Inosine-5'-monophosphate dehydrogenase	2
23668331	10.1021/jm400241j	Inosine-5'-monophosphate dehydrogenase 2	1

Data from ChEMBL 36 via Core Engine