Compound Detail

CHEMBL2178653

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C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(OC)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2178653
Phase	Preclinical
Structure Type	MOL
InChI Key	FGTUYFYJHQBMPK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

358.9

MW (Da)

5.44

ALogP

HBA

HBD

50.4

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.75

IC50 2 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inosine-5'-monophosphate dehydrogenase CHEMBL6145	IC50	8.89	8.595	1.3	2
Toxoplasma gondii CHEMBL612888	EC50	7.75	6.695	18.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inosine-5'-monophosphate dehydrogenase	IC50	=	1.3	nM	8.89	Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia ...	22950983
Inosine-5'-monophosphate dehydrogenase	IC50	=	5.0	nM	8.3	Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia ...	22950983
Toxoplasma gondii	EC50	=	18.0	nM	7.75	Antiparasitic activity against Toxoplasma gondii expressing Cryptosporidium parv...	22950983
Toxoplasma gondii	EC50	=	2300.0	nM	5.64	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	Inosine-5'-monophosphate dehydrogenase 2	1

Data from ChEMBL 36 via Core Engine