Compound Detail

CHEMBL4642579

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N#Cc1ccnc(Oc2nn([C@H]3C[C@H](F)C3)c3ncnc(N)c23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4642579
Phase	Preclinical
Structure Type	MOL
InChI Key	USPIAMGRHIPYDO-MGCOHNPYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

325.3

MW (Da)

2.14

ALogP

HBA

HBD

115.5

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 8 meas. best 6.75

IC50 1 meas. best 7.83

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.83	7.83	14.9	1
Toxoplasma gondii CHEMBL612888	EC50	6.75	6.67	177.7	3
Cytochrome P450 1A2 CHEMBL3356	EC50	4.68	4.68	20800.0	1
Cytochrome P450 2D6 CHEMBL289	EC50	4.3	4.3	50000.0	1
Cytochrome P450 2C9 CHEMBL3397	EC50	4.3	4.3	50000.0	1
Cytochrome P450 3A4 CHEMBL340	EC50	4.3	4.3	50000.0	1
Cytochrome P450 2C19 CHEMBL3622	EC50	4.3	4.3	50000.0	1

Parameter	Value	Units	Species
AUC	3140.0	ng.hr.mL-1	Mus musculus
CL	8.6	mL.min-1.kg-1	Homo sapiens
Cmax	4620.21	nM	Mus musculus
F	43.1	%	Mus musculus
Fu	0.293	-	Mus musculus
Fu	0.15	-	Mus musculus
T1/2	2.417	hr	Mus musculus
T1/2	2.417	hr	Homo sapiens
T1/2	1.43	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	14.9	nM	7.83	Inhibition of Toxoplasma gondii full-length wild-type C-terminal His-tagged CDPK...	32420739
Toxoplasma gondii	EC50	=	177.7	nM	6.75	Antiparasitic activity against type 2 Toxoplasma gondii ME49 tachyzoites infecte...	32420739
Toxoplasma gondii	EC50	=	200.6	nM	6.7	Antiparasitic activity against 2F clone of type 1 Toxoplasma gondii RH tachyzoit...	32420739
Toxoplasma gondii	EC50	=	273.5	nM	6.56	Antiparasitic activity against Toxoplasma gondii type III CTG tachyzoites infect...	32420739
Cytochrome P450 1A2	EC50	=	20800.0	nM	4.68	Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate mea...	32420739
Cytochrome P450 2C9	EC50	=	50000.0	nM	4.3	Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate mea...	32420739
Cytochrome P450 2C19	EC50	=	50000.0	nM	4.3	Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate...	32420739
Cytochrome P450 2D6	EC50	=	50000.0	nM	4.3	Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra...	32420739
Cytochrome P450 3A4	EC50	=	50000.0	nM	4.3	Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate meas...	32420739

PubMed	DOI	Target Context	# Activities
32420739	10.1021/acs.jmedchem.0c00419	ADMET	18
32420739	10.1021/acs.jmedchem.0c00419	Unchecked	4
32420739	10.1021/acs.jmedchem.0c00419	Toxoplasma gondii	3
32420739	10.1021/acs.jmedchem.0c00419	CHO-K1	2
32420739	10.1021/acs.jmedchem.0c00419	Cytochrome P450 3A4	1
32420739	10.1021/acs.jmedchem.0c00419	Cytochrome P450 2D6	1
32420739	10.1021/acs.jmedchem.0c00419	Cytochrome P450 2C19	1
32420739	10.1021/acs.jmedchem.0c00419	Cytochrome P450 2C9	1
32420739	10.1021/acs.jmedchem.0c00419	Cytochrome P450 1A2	1
32420739	10.1021/acs.jmedchem.0c00419	Voltage-gated inwardly rectifying potassium channel KCNH2	1
32420739	10.1021/acs.jmedchem.0c00419	Tyrosine-protein kinase Lck	1
32420739	10.1021/acs.jmedchem.0c00419	Aldehyde oxidase	1
32420739	10.1021/acs.jmedchem.0c00419	No relevant target	1
32420739	10.1021/acs.jmedchem.0c00419	HepG2	1
32420739	10.1021/acs.jmedchem.0c00419	Caco-2	1
32420739	10.1021/acs.jmedchem.0c00419	SH-SY5Y	1
32420739	10.1021/acs.jmedchem.0c00419	MDCK	1
32420739	10.1021/acs.jmedchem.0c00419	HFF	1
32420739	10.1021/acs.jmedchem.0c00419	Casein kinase I isoform epsilon	1
32420739	10.1021/acs.jmedchem.0c00419	Protein-tyrosine kinase 6	1

Data from ChEMBL 36 via Core Engine