Compound Detail

CHEMBL1615182

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N#CCNc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1615182
Phase	Preclinical
Structure Type	MOL
InChI Key	FEBJYEFFVIDUNF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

358.4

MW (Da)

2.60

ALogP

HBA

HBD

124.6

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H14N8O
MW	358.36
Aromatic Rings	4
Heavy Atoms	27
NP-Likeness	-1.21

Activity Summary

IC50 15 meas. best 8.52

Ki 4 meas. best 7.28

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	8.52	8.52	3.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Ki	7.28	7.28	52.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	7.03	6.4925	93.0	4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.0	7.0	100.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Ki	6.92	6.92	120.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Ki	6.72	6.72	190.0	1
Molecular identity unknown CHEMBL612546	IC50	6.72	6.72	190.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.62	6.62	240.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.5	6.5	320.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	6.46	6.46	350.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.42	6.42	380.0	1
TGF-beta receptor type-2 CHEMBL4267	IC50	5.7	5.7	2000.0	1
RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906	IC50	5.52	5.52	3000.0	1
Casein kinase I isoform delta CHEMBL2828	IC50	4.8	4.6	16000.0	2
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	4.4	4.4	40000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	291.0	mL.min-1.g-1	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase B-raf	IC50	=	3.0	nM	8.52	Inhibition of B-Raf V600E mutant	22548365
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Ki	=	52.0	nM	7.28	Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculo...	22548365
Serine/threonine-protein kinase mTOR	IC50	=	93.0	nM	7.03	Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 9...	22548365
Serine/threonine-protein kinase mTOR	IC50	=	97.0	nM	7.01	Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-...	21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	100.0	nM	7.0	Inhibition of PI3Kgamma	21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Ki	=	120.0	nM	6.92	Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculo...	22548365
Molecular identity unknown	IC50	=	190.0	nM	6.72	Inhibition of Phosphatidylinositol 3-kinase pathway in PTEN-deficient human U87M...	22548365
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	Ki	=	190.0	nM	6.72	Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculov...	22548365
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	240.0	nM	6.62	Inhibition of PI3Kdelta	21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	320.0	nM	6.5	Inhibition of PI3Kalpha	21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	350.0	nM	6.46	Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculo...	22548365
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	380.0	nM	6.42	Inhibition of PI3Kbeta	21376583
Serine/threonine-protein kinase mTOR	IC50	=	700.0	nM	6.16	Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation...	21376583
Serine/threonine-protein kinase mTOR	IC50	=	1700.0	nM	5.77	Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation...	21376583
TGF-beta receptor type-2	IC50	=	2000.0	nM	5.7	Inhibition of TGFR2 at 1 uM relative to control	21376583
RAF proto-oncogene serine/threonine-protein kinase	IC50	=	3000.0	nM	5.52	Inhibition of c-Raf at 1 uM relative to control	21376583
Casein kinase I isoform delta	IC50	=	16000.0	nM	4.8	Inhibition of DCAMKL3 at 1 uM relative to control	21376583
Vascular endothelial growth factor receptor 2	IC50	=	40000.0	nM	4.4	Inhibition of KDR at 1 uM relative to control	21376583
Casein kinase I isoform delta	IC50	=	40000.0	nM	4.4	Inhibition of CK1delta at 1 uM relative to control	21376583

Literature References

PubMed	DOI	Target Context	# Activities
21376583	10.1016/j.bmcl.2011.02.007	Serine/threonine-protein kinase mTOR	3
21376583	10.1016/j.bmcl.2011.02.007	Casein kinase I isoform delta	2
22548365	10.1021/jm300184s	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
21376583	10.1016/j.bmcl.2011.02.007	Unchecked	1
22548365	10.1021/jm300184s	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
22548365	10.1021/jm300184s	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
22548365	10.1021/jm300184s	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
22548365	10.1021/jm300184s	Serine/threonine-protein kinase mTOR	1
22548365	10.1021/jm300184s	Molecular identity unknown	1
22548365	10.1021/jm300184s	Liver microsomes	1
22548365	10.1021/jm300184s	Serine/threonine-protein kinase B-raf	1
21376583	10.1016/j.bmcl.2011.02.007	Fibroblast growth factor receptor 1	1
21376583	10.1016/j.bmcl.2011.02.007	TGF-beta receptor type-2	1
21376583	10.1016/j.bmcl.2011.02.007	Vascular endothelial growth factor receptor 2	1
21376583	10.1016/j.bmcl.2011.02.007	RAF proto-oncogene serine/threonine-protein kinase	1
21376583	10.1016/j.bmcl.2011.02.007	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
21376583	10.1016/j.bmcl.2011.02.007	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
21376583	10.1016/j.bmcl.2011.02.007	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
21376583	10.1016/j.bmcl.2011.02.007	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1

Data from ChEMBL 36 via Core Engine