Compound Detail

CHEMBL1760171

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C#CCNc1nc(C)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1760171
Phase	Preclinical
Structure Type	MOL
InChI Key	SSYRSGUUTKCTEB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

345.4

MW (Da)

2.03

ALogP

HBA

HBD

109.2

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	7.1	6.59	80.0	3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.43	5.43	3700.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.43	5.43	3700.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.4	5.4	4000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.34	5.34	4600.0	1

Parameter	Value	Units	Species
F	-	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	IC50	=	80.0	nM	7.1	Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-...	21376583
Serine/threonine-protein kinase mTOR	IC50	=	150.0	nM	6.82	Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation...	21376583
Serine/threonine-protein kinase mTOR	IC50	=	1400.0	nM	5.85	Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation...	21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	3700.0	nM	5.43	Inhibition of PI3Kbeta	21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	3700.0	nM	5.43	Inhibition of PI3Kgamma	21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	4000.0	nM	5.4	Inhibition of PI3Kalpha	21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	4600.0	nM	5.34	Inhibition of PI3Kdelta	21376583

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	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha 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 delta isoform	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	Rattus norvegicus	1
21376583	10.1016/j.bmcl.2011.02.007	Plasma	1

Data from ChEMBL 36 via Core Engine