Compound Detail

CHEMBL1784969

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CCN1CCC(n2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1784969
Phase	Preclinical
Structure Type	MOL
InChI Key	BSGWEWBSWAVORO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

386.5

MW (Da)

3.81

ALogP

HBA

HBD

72.9

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H26N6
MW	386.50
Aromatic Rings	4
Heavy Atoms	29
NP-Likeness	-1.05

Activity Summary

IC50 18 meas. best 7.44

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Calmodulin-domain protein kinase 1 CHEMBL1781862	IC50	7.44	7.44	36.0	4
Unchecked CHEMBL612545	IC50	7.44	7.335	36.0	8
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.68	6.68	210.0	3
Tyrosine-protein kinase ABL1 CHEMBL1862	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	=	36.0	nM	7.44	Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of...	-
Calmodulin-domain protein kinase 1	IC50	=	36.0	nM	7.44	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Calmodulin-domain protein kinase 1	IC50	=	36.0	nM	7.44	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	36.0	nM	7.44	KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m...	-
Unchecked	IC50	=	36.0	nM	7.44	Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Calmodulin-domain protein kinase 1	IC50	=	36.0	nM	7.44	Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK...	21116453
Unchecked	IC50	=	50.0	nM	7.3	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	50.0	nM	7.3	Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	50.0	nM	7.3	KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m...	-
Unchecked	IC50	=	50.0	nM	7.3	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	50.0	nM	7.3	Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac...	-
Unchecked	IC50	=	50.0	nM	7.3	Inhibition of Cryptosporidium parvum recombinant N-terminal hexahistidine tagged...	21116453
Proto-oncogene tyrosine-protein kinase Src	IC50	=	210.0	nM	6.68	Inhibition Assay: Inhibition of human tyrosine kinases.	-
Proto-oncogene tyrosine-protein kinase Src	IC50	=	210.0	nM	6.68	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Proto-oncogene tyrosine-protein kinase Src	IC50	=	210.0	nM	6.68	KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m...	-
Tyrosine-protein kinase ABL1	IC50	=	360.0	nM	6.44	Inhibition Assay: Inhibition of human tyrosine kinases.	-
Tyrosine-protein kinase ABL1	IC50	=	360.0	nM	6.44	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Tyrosine-protein kinase ABL1	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	Unchecked	1
21116453	10.1021/ml100096t	Calmodulin-domain protein kinase 1	1
21116453	10.1021/ml100096t	Proto-oncogene tyrosine-protein kinase Src	1
21116453	10.1021/ml100096t	Tyrosine-protein kinase ABL1	1
21116453	10.1021/ml100096t	SF-539	1
21116453	10.1021/ml100096t	ADMET	1
21116453	10.1021/ml100096t	HL-60	1
21116453	10.1021/ml100096t	HCC 2998	1

Data from ChEMBL 36 via Core Engine