Compound Detail

CHEMBL1242115

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CC(C)n1nc(-c2cccc(C(=O)NC3=NCCS3)c2)c2c(N)ncnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1242115
Phase	Preclinical
Structure Type	MOL
InChI Key	WGYPOAXANMFHMT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

381.5

MW (Da)

2.49

ALogP

HBA

HBD

111.1

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H19N7OS
MW	381.47
Aromatic Rings	3
Heavy Atoms	27
NP-Likeness	-1.50

Activity Summary

IC50 18 meas. best 8.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
mTORC1 CHEMBL4296661	IC50	8.1	8.1	8.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	7.1	7.1	80.0	3
mTORC2 CHEMBL4523999	IC50	7.1	7.1	80.0	1
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	6.47	6.47	339.0	1
Epidermal growth factor receptor CHEMBL203	IC50	6.24	6.24	579.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.17	6.17	680.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.0	6.0	990.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.78	5.78	1680.0	1
Tyrosine-protein kinase HCK CHEMBL3234	IC50	5.62	5.62	2400.0	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	5.54	5.54	2910.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.52	5.52	3000.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	5.5	5.5	3200.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	5.5	5.5	3200.0	1
Unchecked CHEMBL612545	IC50	5.48	5.48	3300.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.24	5.24	5800.0	1
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	5.24	5.24	5700.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
mTORC1	IC50	=	8.0	nM	8.1	Inhibition of mTORC1 (unknown origin)	29211480
Serine/threonine-protein kinase mTOR	IC50	=	80.0	nM	7.1	Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence ...	18849971
mTORC2	IC50	=	80.0	nM	7.1	Inhibition of mTORC2 (unknown origin)	29211480
Serine/threonine-protein kinase mTOR	IC50	=	80.0	nM	7.1	Inhibition of recombinant mTOR (unknown origin) using 4EBP1 as substrate in pres...	32966896
Serine/threonine-protein kinase mTOR	IC50	=	80.0	nM	7.1	Inhibition of mTOR (unknown origin)	32416459
DNA-dependent protein kinase catalytic subunit	IC50	=	339.0	nM	6.47	Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM A...	18849971
Epidermal growth factor receptor	IC50	=	579.0	nM	6.24	Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence ...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	680.0	nM	6.17	Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in pres...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	990.0	nM	6.0	Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in pres...	18849971
Vascular endothelial growth factor receptor 2	IC50	=	1680.0	nM	5.78	Inhibition of recombinant VEGFR2 by radioactive phosphotransfer assay in presenc...	18849971
Tyrosine-protein kinase HCK	IC50	=	2400.0	nM	5.62	Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence o...	18849971
Ephrin type-B receptor 4	IC50	=	2910.0	nM	5.54	Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presenc...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	3000.0	nM	5.52	Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in pres...	18849971
Tyrosine-protein kinase ABL1	IC50	=	3200.0	nM	5.5	Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence...	18849971
Proto-oncogene tyrosine-protein kinase Src	IC50	=	3200.0	nM	5.5	Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence...	18849971
Unchecked	IC50	=	3300.0	nM	5.48	Inhibition of recombinant c-Src T338I mutant by radioactive phosphotransfer assa...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	5800.0	nM	5.24	Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in prese...	18849971
Phosphatidylinositol 4-kinase beta	IC50	=	5700.0	nM	5.24	Inhibition of recombinant PI4Kbeta by radioactive phosphotransfer assay in prese...	18849971

Literature References

PubMed	DOI	Target Context	# Activities
18849971	10.1038/nchembio.117	Proto-oncogene tyrosine-protein kinase Src	1
32416459	10.1016/j.ejmech.2020.112391	Serine/threonine-protein kinase mTOR	1
32966896	10.1016/j.ejmech.2020.112820	Serine/threonine-protein kinase mTOR	1
29211480	10.1021/acs.jmedchem.7b01019	mTORC1	1
29211480	10.1021/acs.jmedchem.7b01019	mTORC2	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	Unchecked	1
18849971	10.1038/nchembio.117	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	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
18849971	10.1038/nchembio.117	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1

Data from ChEMBL 36 via Core Engine