Compound Detail

CHEMBL1241675

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Nc1ncnc2c1c(-c1ccn3ccnc3c1)nn2C1CCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1241675
Phase	Preclinical
Structure Type	MOL
InChI Key	DTUMIKLOEHJGJT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

319.4

MW (Da)

2.84

ALogP

HBA

HBD

86.9

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	C17H17N7
MW	319.37
Aromatic Rings	4
Heavy Atoms	24
NP-Likeness	-1.25

Activity Summary

IC50 12 meas. best 7.28

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	7.28	7.28	53.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	5.85	5.37	1400.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.64	5.64	2300.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.62	5.62	2400.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	5.32	5.32	4800.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.2	5.2	6300.0	1
Tyrosine-protein kinase HCK CHEMBL3234	IC50	5.05	5.05	8900.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	4.96	4.96	11000.0	1
Epidermal growth factor receptor CHEMBL203	IC50	4.92	4.92	12000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	4.82	4.82	15000.0	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	4.68	4.68	21000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DNA-dependent protein kinase catalytic subunit	IC50	=	53.0	nM	7.28	Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM A...	18849971
Tyrosine-protein kinase ABL1	IC50	=	1400.0	nM	5.85	Inhibition of ABL1 at 1 uM after 60 mins by FRET assay in presence of 10 uM ATP	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	2300.0	nM	5.64	Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in pres...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	2400.0	nM	5.62	Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in pres...	18849971
Serine/threonine-protein kinase mTOR	IC50	=	4800.0	nM	5.32	Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence ...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	6300.0	nM	5.2	Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in pres...	18849971
Tyrosine-protein kinase HCK	IC50	=	8900.0	nM	5.05	Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence o...	18849971
Proto-oncogene tyrosine-protein kinase Src	IC50	=	11000.0	nM	4.96	Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence...	18849971
Epidermal growth factor receptor	IC50	=	12000.0	nM	4.92	Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence ...	18849971
Tyrosine-protein kinase ABL1	IC50	=	13000.0	nM	4.89	Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	15000.0	nM	4.82	Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in prese...	18849971
Ephrin type-B receptor 4	IC50	=	21000.0	nM	4.68	Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presenc...	18849971

Literature References

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

Data from ChEMBL 36 via Core Engine