Compound Detail

CHEMBL1241489

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CC(C)n1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1241489
Phase	Preclinical
Structure Type	MOL
InChI Key	CBWWAMHIIZVQTP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

303.4

MW (Da)

3.81

ALogP

HBA

HBD

69.6

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H17N5
MW	303.37
Aromatic Rings	4
Heavy Atoms	23
NP-Likeness	-0.88

Activity Summary

IC50 21 meas. best 8.3

Ki 4 meas. best 8.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	8.6	8.465	2.5	2
Calmodulin-domain protein kinase 1 CHEMBL1781862	IC50	8.3	8.3	5.0	3
Unchecked CHEMBL612545	IC50	8.3	8.0857	5.0	7
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	7.19	7.19	65.0	3
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	7.19	7.19	65.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	7.16	7.16	69.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	7.12	7.12	75.0	3
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	6.7	6.7	200.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.92	5.92	1200.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.35	5.35	4500.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.32	5.32	4800.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	4.5	4.5	32000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	2.5	nM	8.6	Inhibition of N-terminal hexaHis-tagged Toxoplasma gondii CDPK1 expressed in Esc...	22369268
Unchecked	Ki	=	4.7	nM	8.33	Inhibition of Cryptosporidium parvum CDPK1 by nonradioactive Kinaseglo luciferas...	22369268
Calmodulin-domain protein kinase 1	IC50	=	5.0	nM	8.3	Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of...	-
Calmodulin-domain protein kinase 1	IC50	=	5.0	nM	8.3	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	5.0	nM	8.3	KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m...	-
Unchecked	IC50	=	5.0	nM	8.3	Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Calmodulin-domain protein kinase 1	IC50	=	5.0	nM	8.3	Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK...	21116453
Unchecked	IC50	=	10.0	nM	8.0	Inhibition of Cryptosporidium parvum recombinant N-terminal hexahistidine tagged...	21116453
Unchecked	IC50	=	10.0	nM	8.0	Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac...	-
Unchecked	IC50	=	10.0	nM	8.0	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	10.0	nM	8.0	KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m...	-
Unchecked	IC50	=	10.0	nM	8.0	Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Proto-oncogene tyrosine-protein kinase Src	IC50	=	65.0	nM	7.19	KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m...	-
Proto-oncogene tyrosine-protein kinase Src	Ki	=	65.0	nM	7.19	Inhibition of human SRC by radiometric assay	22369268
Proto-oncogene tyrosine-protein kinase Src	IC50	=	65.0	nM	7.19	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Proto-oncogene tyrosine-protein kinase Src	IC50	=	65.0	nM	7.19	Inhibition Assay: Inhibition of human tyrosine kinases.	-
Tyrosine-protein kinase ABL1	Ki	=	69.0	nM	7.16	Inhibition of human ABL by radiometric assay	22369268
Tyrosine-protein kinase ABL1	IC50	=	75.0	nM	7.12	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Tyrosine-protein kinase ABL1	IC50	=	75.0	nM	7.12	KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m...	-
Tyrosine-protein kinase ABL1	IC50	=	75.0	nM	7.12	Inhibition Assay: Inhibition of human tyrosine kinases.	-

Literature References

PubMed	DOI	Target Context	# Activities
22369268	10.1021/jm201725v	Unchecked	2
18849971	10.1038/nchembio.117	Unchecked	1
22369268	10.1021/jm201725v	Tyrosine-protein kinase ABL1	1
21116453	10.1021/ml100096t	HL-60	1
21116453	10.1021/ml100096t	ADMET	1
21116453	10.1021/ml100096t	SF-539	1
21116453	10.1021/ml100096t	Calmodulin-domain protein kinase 1	1
21116453	10.1021/ml100096t	Unchecked	1
18849971	10.1038/nchembio.117	Ephrin type-B receptor 4	1
18849971	10.1038/nchembio.117	Epidermal growth factor receptor	1
18849971	10.1038/nchembio.117	Vascular endothelial growth factor receptor 2	1
18849971	10.1038/nchembio.117	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
18849971	10.1038/nchembio.117	Proto-oncogene tyrosine-protein kinase Src	1
18849971	10.1038/nchembio.117	Tyrosine-protein kinase HCK	1
18849971	10.1038/nchembio.117	Tyrosine-protein kinase ABL1	1
18849971	10.1038/nchembio.117	Phosphatidylinositol 4-kinase beta	1
18849971	10.1038/nchembio.117	DNA-dependent protein kinase catalytic subunit	1
18849971	10.1038/nchembio.117	Serine/threonine-protein kinase mTOR	1
18849971	10.1038/nchembio.117	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
18849971	10.1038/nchembio.117	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1

Data from ChEMBL 36 via Core Engine