Compound Detail

CHEMBL4065140

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CC(C)(C)n1nc(Oc2cc(F)cc(F)c2)c2c(N)ncnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4065140
Phase	Preclinical
Structure Type	MOL
InChI Key	JXRWVEKMMXMIKO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

319.3

MW (Da)

3.23

ALogP

HBA

HBD

78.8

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.33

EC50 1 meas. best 5.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Calmodulin-domain protein kinase 1 CHEMBL1781862	IC50	7.33	7.33	47.0	1
Unchecked CHEMBL612545	IC50	7.33	7.33	47.0	1
Toxoplasma gondii CHEMBL612888	EC50	5.72	5.72	1897.0	1

Parameter	Value	Units	Species
T1/2	0.55	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Calmodulin-domain protein kinase 1	IC50	=	46.98	nM	7.33	Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expresse...	28933846
Unchecked	IC50	=	47.0	nM	7.33	Expression and Purification of Active Kinases: Full length CDPK1 was PCR amplifi...	-
Toxoplasma gondii	EC50	=	1897.0	nM	5.72	Antiparasitic activity against Toxoplasma gondii RH genotype 1 2F clone expressi...	28933846

PubMed	DOI	Target Context	# Activities
28933846	10.1021/acs.jmedchem.7b01192	Proto-oncogene tyrosine-protein kinase Src	1
28933846	10.1021/acs.jmedchem.7b01192	Calmodulin-domain protein kinase 1	1
28933846	10.1021/acs.jmedchem.7b01192	Toxoplasma gondii	1
28933846	10.1021/acs.jmedchem.7b01192	Liver	1

Data from ChEMBL 36 via Core Engine