Compound Detail

CHEMBL1233881

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COc1ccc(-c2nn(C3CCC3)c3ncnc(N)c23)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1233881
Phase	Preclinical
Structure Type	MOL
InChI Key	ITOYZJGFTNTKKR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

325.4

MW (Da)

2.82

ALogP

HBA

HBD

88.1

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C17H19N5O2
MW	325.37
Aromatic Rings	3
Heavy Atoms	24
NP-Likeness	-0.76

Activity Summary

IC50 25 meas. best 8.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.4	8.4	4.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.77	7.77	17.0	2
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	7.33	7.33	47.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.14	7.14	72.0	2
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	7.0	7.0	99.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.89	6.89	130.0	2
Tyrosine-protein kinase HCK CHEMBL3234	IC50	6.89	6.89	130.0	2
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	6.77	6.57	170.0	3
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.77	6.77	170.0	2
Ephrin type-B receptor 4 CHEMBL5147	IC50	5.85	5.85	1400.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	5.77	5.77	1700.0	2
Epidermal growth factor receptor CHEMBL203	IC50	5.64	5.64	2300.0	2
Unchecked CHEMBL612545	IC50	5.52	5.34	3000.0	2
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.16	5.16	7000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	4.0	nM	8.4	Inhibition of PI3Kdelta (unknown origin)	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	4.0	nM	8.4	Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in pres...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	17.0	nM	7.77	Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in pres...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	17.0	nM	7.77	Inhibition of PI3Kalpha (unknown origin)	-
DNA-dependent protein kinase catalytic subunit	IC50	=	47.0	nM	7.33	Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM A...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	72.0	nM	7.14	Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in pres...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	72.0	nM	7.14	Inhibition of PI3Kgamma (unknown origin)	-
Phosphatidylinositol 4-kinase beta	IC50	=	99.0	nM	7.0	Inhibition of recombinant PI4Kbeta by radioactive phosphotransfer assay in prese...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	130.0	nM	6.89	Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in prese...	18849971
Tyrosine-protein kinase HCK	IC50	=	130.0	nM	6.89	Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence o...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	130.0	nM	6.89	Inhibition of PI3Kbeta (unknown origin)	-
Tyrosine-protein kinase HCK	IC50	=	130.0	nM	6.89	Inhibition of HCK (unknown origin)	-
Proto-oncogene tyrosine-protein kinase Src	IC50	=	170.0	nM	6.77	Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence...	18849971
Proto-oncogene tyrosine-protein kinase Src	IC50	=	170.0	nM	6.77	Inhibition of Src (unknown origin)	-
Tyrosine-protein kinase ABL1	IC50	=	170.0	nM	6.77	Inhibition of ABL1 at 1 uM after 60 mins by FRET assay in presence of 10 uM ATP	18849971
Tyrosine-protein kinase ABL1	IC50	=	340.0	nM	6.47	Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence...	18849971
Tyrosine-protein kinase ABL1	IC50	=	340.0	nM	6.47	Inhibition of ABL (unknown origin)	-
Ephrin type-B receptor 4	IC50	=	1400.0	nM	5.85	Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presenc...	18849971
Serine/threonine-protein kinase mTOR	IC50	=	1700.0	nM	5.77	Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence ...	18849971
Serine/threonine-protein kinase mTOR	IC50	=	1700.0	nM	5.77	Inhibition of mTOR (unknown origin)	-

Literature References

PubMed	DOI	Target Context	# Activities
18849971	10.1038/nchembio.117	Tyrosine-protein kinase ABL1	6
18849971	10.1038/nchembio.117	Epidermal growth factor receptor	4
18849971	10.1038/nchembio.117	Proto-oncogene tyrosine-protein kinase receptor Ret	3
18849971	10.1038/nchembio.117	Platelet-derived growth factor receptor alpha	3
18849971	10.1038/nchembio.117	Tyrosine-protein kinase JAK2	3
18849971	10.1038/nchembio.117	Proto-oncogene tyrosine-protein kinase Src	3
18849971	10.1038/nchembio.117	Tyrosine-protein kinase HCK	2
18849971	10.1038/nchembio.117	Receptor-type tyrosine-protein kinase FLT3	2
18849971	10.1038/nchembio.117	Tyrosine-protein kinase Lyn	2
18849971	10.1038/nchembio.117	Hepatocyte growth factor receptor	2
18849971	10.1038/nchembio.117	Ephrin type-B receptor 4	2
18849971	10.1038/nchembio.117	Vascular endothelial growth factor receptor 2	2
18849971	10.1038/nchembio.117	Mast/stem cell growth factor receptor Kit	2
18849971	10.1038/nchembio.117	Protein kinase C beta type	2
18849971	10.1038/nchembio.117	Fibroblast growth factor receptor 3	2
18849971	10.1038/nchembio.117	Serine/threonine-protein kinase B-raf	2
18849971	10.1038/nchembio.117	Unchecked	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
-	10.1039/C2MD20044A	Unchecked	1

Data from ChEMBL 36 via Core Engine