Compound Detail

CHEMBL2178619

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C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc3cccnc3c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2178619
Phase	Preclinical
Structure Type	MOL
InChI Key	KKKTYCDDJCZBJH-AFUMVMLFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

362.4

MW (Da)

4.49

ALogP

HBA

HBD

86.6

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.24

IC50 2 meas. best 9.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inosine-5'-monophosphate dehydrogenase CHEMBL6145	IC50	9.05	8.985	0.9	2
Toxoplasma gondii CHEMBL612888	EC50	7.24	6.045	58.0	2

Parameter	Value	Units	Species
T1/2	0.75	hr	Mus musculus
T1/2	2.0	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inosine-5'-monophosphate dehydrogenase	IC50	=	0.9	nM	9.05	Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia ...	22950983
Inosine-5'-monophosphate dehydrogenase	IC50	=	1.2	nM	8.92	Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia ...	22950983
Toxoplasma gondii	EC50	=	58.0	nM	7.24	Antiparasitic activity against Toxoplasma gondii expressing Cryptosporidium parv...	22950983
Toxoplasma gondii	EC50	=	14000.0	nM	4.85	Toxicity against wild type Toxoplasma gondii expressing yellow fluorescent prote...	22950983

PubMed	DOI	Target Context	# Activities
22950983	10.1021/jm3007917	Toxoplasma gondii	3
22950983	10.1021/jm3007917	Inosine-5'-monophosphate dehydrogenase	2
22950983	10.1021/jm3007917	Liver	1
22950983	10.1021/jm3007917	Plasma	1

Data from ChEMBL 36 via Core Engine