Compound Detail

CHEMBL1784972

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CS(=O)(=O)N1CCC(n2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1784972
Phase	Preclinical
Structure Type	MOL
InChI Key	CXUFYCPSBOYQMV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

436.5

MW (Da)

2.75

ALogP

HBA

HBD

107.0

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H24N6O2S
MW	436.54
Aromatic Rings	4
Heavy Atoms	31
NP-Likeness	-1.22

Activity Summary

IC50 18 meas. best 7.27

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Calmodulin-domain protein kinase 1 CHEMBL1781862	IC50	7.27	7.27	54.0	4
Unchecked CHEMBL612545	IC50	7.27	7.1575	54.0	8
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	7.05	7.05	90.0	3
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.44	6.44	360.0	3

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Calmodulin-domain protein kinase 1	IC50	=	54.0	nM	7.27	Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of...	-
Calmodulin-domain protein kinase 1	IC50	=	54.0	nM	7.27	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Calmodulin-domain protein kinase 1	IC50	=	54.0	nM	7.27	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	54.0	nM	7.27	KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m...	-
Unchecked	IC50	=	54.0	nM	7.27	Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Calmodulin-domain protein kinase 1	IC50	=	54.0	nM	7.27	Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK...	21116453
Unchecked	IC50	=	75.0	nM	7.12	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	75.0	nM	7.12	Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	75.0	nM	7.12	KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m...	-
Unchecked	IC50	=	75.0	nM	7.12	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	75.0	nM	7.12	Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac...	-
Unchecked	IC50	=	75.0	nM	7.12	Inhibition of Cryptosporidium parvum recombinant N-terminal hexahistidine tagged...	21116453
Tyrosine-protein kinase ABL1	IC50	=	90.0	nM	7.05	Inhibition Assay: Inhibition of human tyrosine kinases.	-
Tyrosine-protein kinase ABL1	IC50	=	90.0	nM	7.05	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Tyrosine-protein kinase ABL1	IC50	=	90.0	nM	7.05	KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m...	-
Proto-oncogene tyrosine-protein kinase Src	IC50	=	360.0	nM	6.44	Inhibition Assay: Inhibition of human tyrosine kinases.	-
Proto-oncogene tyrosine-protein kinase Src	IC50	=	360.0	nM	6.44	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Proto-oncogene tyrosine-protein kinase Src	IC50	=	360.0	nM	6.44	KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m...	-

Literature References

PubMed	DOI	Target Context	# Activities
21116453	10.1021/ml100096t	SF-539	1
21116453	10.1021/ml100096t	Unchecked	1
21116453	10.1021/ml100096t	Calmodulin-domain protein kinase 1	1
21116453	10.1021/ml100096t	ADMET	1
21116453	10.1021/ml100096t	HL-60	1
21116453	10.1021/ml100096t	HCC 2998	1
21116453	10.1021/ml100096t	Proto-oncogene tyrosine-protein kinase Src	1
21116453	10.1021/ml100096t	Tyrosine-protein kinase ABL1	1

Data from ChEMBL 36 via Core Engine