Compound Detail

CHEMBL1784961

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NC(=O)Cn1nc(Cc2cccc3ccccc23)c2c(N)ncnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1784961
Phase	Preclinical
Structure Type	MOL
InChI Key	CCWKTSXXPCIXCO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

332.4

MW (Da)

1.64

ALogP

HBA

HBD

112.7

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 5.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Calmodulin-domain protein kinase 1 CHEMBL1781862	IC50	5.72	5.72	1900.0	4
Unchecked CHEMBL612545	IC50	5.72	5.7013	1900.0	8

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Calmodulin-domain protein kinase 1	IC50	=	1900.0	nM	5.72	Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK...	21116453
Calmodulin-domain protein kinase 1	IC50	=	1923.0	nM	5.72	Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of...	-
Calmodulin-domain protein kinase 1	IC50	=	1900.0	nM	5.72	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Calmodulin-domain protein kinase 1	IC50	=	1923.0	nM	5.72	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	1900.0	nM	5.72	KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m...	-
Unchecked	IC50	=	1923.0	nM	5.72	Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	2000.0	nM	5.7	Inhibition of Cryptosporidium parvum recombinant N-terminal hexahistidine tagged...	21116453
Unchecked	IC50	=	2000.0	nM	5.7	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	2000.0	nM	5.7	KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m...	-
Unchecked	IC50	=	2038.0	nM	5.69	Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac...	-
Unchecked	IC50	=	2038.0	nM	5.69	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	2038.0	nM	5.69	Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-

PubMed	DOI	Target Context	# Activities
21116453	10.1021/ml100096t	Unchecked	1
21116453	10.1021/ml100096t	Calmodulin-domain protein kinase 1	1

Data from ChEMBL 36 via Core Engine