Compound Detail

CHEMBL1242754

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CC(C)n1nc(-c2cnc3ccccc3c2)c2c(N)ncnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1242754
Phase	Preclinical
Structure Type	MOL
InChI Key	HGALDAPNHYJZAJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

304.4

MW (Da)

3.20

ALogP

HBA

HBD

82.5

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	C17H16N6
MW	304.36
Aromatic Rings	4
Heavy Atoms	23
NP-Likeness	-1.08

Activity Summary

IC50 29 meas. best 7.7

Ki 4 meas. best 8.02

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	8.02	7.97	9.5	2
Unchecked CHEMBL612545	IC50	7.7	7.3725	20.0	8
Calmodulin-domain protein kinase 1 CHEMBL1781862	IC50	7.62	7.62	24.0	3
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.7	6.1975	200.0	4
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	6.7	6.7	200.0	1
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	6.5	6.5	317.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.4	6.4	400.0	1
Tyrosine-protein kinase HCK CHEMBL3234	IC50	6.38	6.38	422.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	6.07	5.9025	860.0	4
Epidermal growth factor receptor CHEMBL203	IC50	6.0	6.0	1000.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	5.8	5.8	1600.0	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	5.77	5.77	1700.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	5.72	5.72	1900.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.57	5.57	2700.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.55	5.55	2800.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.25	5.25	5600.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	4.8	4.8	16000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	9.5	nM	8.02	Inhibition of Cryptosporidium parvum CDPK1 by nonradioactive Kinaseglo luciferas...	22369268
Unchecked	Ki	=	12.0	nM	7.92	Inhibition of N-terminal hexaHis-tagged Toxoplasma gondii CDPK1 expressed in Esc...	22369268
Unchecked	IC50	=	20.0	nM	7.7	Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac...	-
Unchecked	IC50	=	20.0	nM	7.7	Inhibition of Cryptosporidium parvum recombinant N-terminal hexahistidine tagged...	21116453
Unchecked	IC50	=	20.0	nM	7.7	Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	20.0	nM	7.7	KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m...	-
Unchecked	IC50	=	20.0	nM	7.7	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Calmodulin-domain protein kinase 1	IC50	=	24.0	nM	7.62	Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK...	21116453
Calmodulin-domain protein kinase 1	IC50	=	24.0	nM	7.62	Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of...	-
Calmodulin-domain protein kinase 1	IC50	=	24.0	nM	7.62	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	24.0	nM	7.62	KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m...	-
Unchecked	IC50	=	24.0	nM	7.62	Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Proto-oncogene tyrosine-protein kinase Src	IC50	=	200.0	nM	6.7	Inhibition Assay: Inhibition of human tyrosine kinases.	-
Proto-oncogene tyrosine-protein kinase Src	IC50	=	200.0	nM	6.7	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Proto-oncogene tyrosine-protein kinase Src	Ki	=	200.0	nM	6.7	Inhibition of human SRC by radiometric assay	22369268
DNA-dependent protein kinase catalytic subunit	IC50	=	317.0	nM	6.5	Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM A...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	400.0	nM	6.4	Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in pres...	18849971
Tyrosine-protein kinase HCK	IC50	=	422.0	nM	6.38	Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence o...	18849971
Tyrosine-protein kinase ABL1	IC50	=	860.0	nM	6.07	KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m...	-
Tyrosine-protein kinase ABL1	IC50	=	1000.0	nM	6.0	Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence...	18849971

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