Compound Detail

CHEMBL1762782

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Cc1nc(NCC#N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1762782
Phase	Preclinical
Structure Type	MOL
InChI Key	MOYOOFRKRSCAKY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

372.4

MW (Da)

2.90

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	C19H16N8O
MW	372.39
Aromatic Rings	4
Heavy Atoms	28
NP-Likeness	-1.23

Activity Summary

IC50 7 meas. best 8.1

Ki 4 meas. best 7.96

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	8.1	7.5975	8.0	4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Ki	7.96	7.96	11.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	7.8	7.8	16.0	1
Molecular identity unknown CHEMBL612546	IC50	7.77	7.77	17.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.5	7.5	32.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Ki	7.37	7.37	43.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Ki	7.16	7.16	69.0	1
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	5.92	5.92	1200.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	394.0	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 mTOR	IC50	=	8.0	nM	8.1	Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-...	21376583
Serine/threonine-protein kinase mTOR	IC50	=	8.0	nM	8.1	Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 9...	22548365
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Ki	=	11.0	nM	7.96	Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculo...	22548365
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	16.0	nM	7.8	Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculo...	22548365
Serine/threonine-protein kinase mTOR	IC50	=	17.0	nM	7.77	Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation...	21376583
Molecular identity unknown	IC50	=	17.0	nM	7.77	Inhibition of Phosphatidylinositol 3-kinase pathway in PTEN-deficient human U87M...	22548365
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	32.0	nM	7.5	Inhibition of PI3Kalpha	21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	Ki	=	43.0	nM	7.37	Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculov...	22548365
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Ki	=	69.0	nM	7.16	Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculo...	22548365
Serine/threonine-protein kinase mTOR	IC50	=	380.0	nM	6.42	Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation...	21376583
Serine/threonine-protein kinase B-raf	IC50	=	1200.0	nM	5.92	Inhibition of B-Raf V600E mutant	22548365

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

Data from ChEMBL 36 via Core Engine