Compound Detail

CHEMBL1086377

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CCN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1086377
Phase	Preclinical
Structure Type	MOL
InChI Key	AATCBLYHOUOCTO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

582.7

MW (Da)

5.24

ALogP

HBA

HBD

78.3

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 9.3

EC50 1 meas. best 6.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	9.3	9.3	0.5	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	8.4	8.4	4.0	1
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	8.3	8.3	5.0	5
Unchecked CHEMBL612545	IC50	8.22	8.22	6.0	1
DNA-dependent protein kinase catalytic subunit CHEMBL3142	EC50	6.87	6.87	136.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.23	6.23	590.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	5.0	5.0	10000.0	1

Parameter	Value	Units	Species
Fu	0.036	-	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	0.5	nM	9.3	Inhibition of PI-3K beta (unknown origin)	23855836
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	4.0	nM	8.4	Inhibition of PI-3K alpha (unknown origin)	23855836
DNA-dependent protein kinase catalytic subunit	IC50	=	5.0	nM	8.3	Inhibition of DNA-dependent protein kinase	20472428
DNA-dependent protein kinase catalytic subunit	IC50	=	5.0	nM	8.3	Inhibition of DNA-PK	21216595
DNA-dependent protein kinase catalytic subunit	IC50	=	5.0	nM	8.3	Inhibition of DNA-PK	22835870
DNA-dependent protein kinase catalytic subunit	IC50	=	5.0	nM	8.3	Inhibition of DNA-PK	23059543
DNA-dependent protein kinase catalytic subunit	IC50	=	5.0	nM	8.3	Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by EL...	23855836
Unchecked	IC50	=	6.0	nM	8.22	Inhibition of DNA-PK isolated from human HeLa cell extract assessed as reduction...	21080722
DNA-dependent protein kinase catalytic subunit	EC50	=	136.0	nM	6.87	Inhibition of DNA-PK autophosphorylation at S2056 in human HeLa cells	23855836
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	590.0	nM	6.23	Inhibition of PI-3K gamma (unknown origin)	23855836
Serine/threonine-protein kinase mTOR	IC50	=	10000.0	nM	5.0	Inhibition of mTOR (unknown origin)	23855836

PubMed	DOI	Target Context	# Activities
23855836	10.1021/jm400915j	DNA-dependent protein kinase catalytic subunit	5
23855836	10.1021/jm400915j	HeLa	3
23855836	10.1021/jm400915j	No relevant target	2
23855836	10.1021/jm400915j	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
-	10.6019/CHEMBL3301361	No relevant target	1
23855836	10.1021/jm400915j	Cytochrome P450 2D6	1
23855836	10.1021/jm400915j	Cytochrome P450 2C9	1
23855836	10.1021/jm400915j	Cytochrome P450 2C19	1
23855836	10.1021/jm400915j	Cytochrome P450 1A2	1
23855836	10.1021/jm400915j	Serine/threonine-protein kinase mTOR	1
23855836	10.1021/jm400915j	Voltage-gated inwardly rectifying potassium channel KCNH2	1
23855836	10.1021/jm400915j	Aurora kinase B	1
20472428	10.1016/j.bmcl.2010.04.102	DNA-dependent protein kinase catalytic subunit	1
23855836	10.1021/jm400915j	Serine-protein kinase ATM	1
23855836	10.1021/jm400915j	Serine/threonine-protein kinase ATR	1
23855836	10.1021/jm400915j	Plasma	1
23059543	10.1016/j.ejmech.2012.08.035	DNA-dependent protein kinase catalytic subunit	1
22835870	10.1016/j.bmcl.2012.06.053	DNA-dependent protein kinase catalytic subunit	1
21216595	10.1016/j.bmcl.2010.12.047	DNA-dependent protein kinase catalytic subunit	1
21080722	10.1021/jm100608j	HeLa	1

Data from ChEMBL 36 via Core Engine