Compound Detail

CHEMBL3797590

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Nc1nc2cc(-c3nn(CC4OCCO4)c4ncnc(N)c34)ccc2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3797590
Phase	Preclinical
Structure Type	MOL
InChI Key	JSPBEUDGGZHEMZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

353.3

MW (Da)

1.17

ALogP

HBA

HBD

140.1

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.23

EC50 3 meas. best 8.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	EC50	8.12	8.12	7.6	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	7.23	7.23	59.0	1
T98 CHEMBL4630778	EC50	7.0	7.0	100.0	1
U-87 MG CHEMBL614247	EC50	7.0	7.0	100.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.94	6.94	115.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.57	6.57	271.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.52	6.52	302.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.42	5.42	3850.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	5.06	5.06	8630.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	EC50	=	7.6	nM	8.12	Cytotoxicity against human MCF7 cells after 5 days by Presto blue reagent-based ...	-
Serine/threonine-protein kinase mTOR	IC50	=	59.0	nM	7.23	Inhibition of human mTOR using (poly [Glu, Tyr] 4:1) as substrate assessed as in...	-
U-87 MG	EC50	=	100.0	nM	7.0	Antiproliferative activity against human U87 cells assessed as reduction in cell...	31787462
T98	EC50	=	100.0	nM	7.0	Antiproliferative activity against human T98 cells assessed as reduction in cell...	31787462
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	115.0	nM	6.94	Inhibition of PI3Kalpha (unknown origin) using (poly [Glu, Tyr] 4:1) as substrat...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	271.0	nM	6.57	Inhibition of PI3Kdelta (unknown origin) using (poly [Glu, Tyr] 4:1) as substrat...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	302.0	nM	6.52	Inhibition of PI3Kgamma (unknown origin) using (poly [Glu, Tyr] 4:1) as substrat...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	3850.0	nM	5.42	Inhibition of PI3Kbeta (unknown origin) using (poly [Glu, Tyr] 4:1) as substrate...	-
Tyrosine-protein kinase ABL1	IC50	=	8630.0	nM	5.06	Inhibition of human ABL using (poly [Glu, Tyr] 4:1) as substrate assessed as inc...	-

PubMed	DOI	Target Context	# Activities
31787462	10.1016/j.bmc.2019.115215	U-87 MG	2
31787462	10.1016/j.bmc.2019.115215	T98	2
-	10.1039/C5MD00493D	Tyrosine-protein kinase ABL1	1
-	10.1039/C5MD00493D	Tyrosine-protein kinase Blk	1
-	10.1039/C5MD00493D	Tyrosine-protein kinase Fyn	1
-	10.1039/C5MD00493D	Mast/stem cell growth factor receptor Kit	1
-	10.1039/C5MD00493D	Serine/threonine-protein kinase mTOR	1
-	10.1039/C5MD00493D	Platelet-derived growth factor receptor alpha	1
-	10.1039/C5MD00493D	Proto-oncogene tyrosine-protein kinase receptor Ret	1
-	10.1039/C5MD00493D	Proto-oncogene tyrosine-protein kinase Src	1
-	10.1039/C5MD00493D	Tyrosine-protein kinase Yes	1
-	10.1039/C5MD00493D	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
-	10.1039/C5MD00493D	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
-	10.1039/C5MD00493D	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
-	10.1039/C5MD00493D	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
-	10.1039/C5MD00493D	MCF7	1

Data from ChEMBL 36 via Core Engine