Compound Detail

CHEMBL2348813

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CC(Oc1ccccc1)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2348813
Phase	Preclinical
Structure Type	MOL
InChI Key	VHDONQFQZYLFHS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

359.4

MW (Da)

4.30

ALogP

HBA

HBD

77.2

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.4

IC50 2 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inosine-5'-monophosphate dehydrogenase CHEMBL6145	IC50	7.4	7.35	40.0	2
Toxoplasma gondii CHEMBL612888	EC50	5.4	5.28	4000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inosine-5'-monophosphate dehydrogenase	IC50	=	40.0	nM	7.4	Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH ...	23668331
Inosine-5'-monophosphate dehydrogenase	IC50	=	50.0	nM	7.3	Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH ...	23668331
Toxoplasma gondii	EC50	=	4000.0	nM	5.4	Antiparasitic activity against transgenic Toxoplasma gondii expressing Cryptospo...	23668331
Toxoplasma gondii	EC50	=	7000.0	nM	5.16	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	Inosine-5'-monophosphate dehydrogenase	2
23668331	10.1021/jm400241j	Inosine-5'-monophosphate dehydrogenase 2	1

Data from ChEMBL 36 via Core Engine