Compound Detail

CHEMBL563985

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CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL563985
Phase	Preclinical
Structure Type	MOL
InChI Key	HRGYHCLHXQJDHS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

494.6

MW (Da)

2.48

ALogP

HBA

HBD

126.7

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 9.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	9.34	9.3267	0.5	3
LNCaP CHEMBL612518	IC50	7.51	7.51	31.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.0	7.0	100.0	3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.83	6.83	148.0	1
Serine/threonine-protein kinase ATR CHEMBL5024	IC50	5.32	5.32	4800.0	1

Parameter	Value	Units	Species
T1/2	0.5	hr	Mus musculus
T1/2	0.5	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	IC50	=	0.46	nM	9.34	Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 c...	19645448
Serine/threonine-protein kinase mTOR	IC50	=	0.46	nM	9.34	Inhibition of FLAG-tagged human mTOR by DELFIA method	19916508
Serine/threonine-protein kinase mTOR	IC50	=	0.5	nM	9.3	Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells	19894727
LNCaP	IC50	=	31.0	nM	7.51	Cytotoxicity against human LNCAP cells after 3 days by MTS assay	19645448
LNCaP	IC50	=	31.0	nM	7.51	Antiproliferative activity against human LNCAP cells after 3 days by MTS assay	19894727
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	100.0	nM	7.0	Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based ...	19645448
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	100.0	nM	7.0	Inhibition of PI3Kalpha	19916508
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	100.0	nM	7.0	Inhibition of PI3Kalpha by DELFIA assay	19894727
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	148.0	nM	6.83	Inhibition of PI3Kgamma by DELFIA assay	19894727
Serine/threonine-protein kinase ATR	IC50	=	4800.0	nM	5.32	Inhibition of ATR by DELFIA assay	19894727

PubMed	DOI	Target Context	# Activities
19645448	10.1021/jm900851f	Serine/threonine-protein kinase mTOR	5
19894727	10.1021/jm9013828	Mus musculus	3
19894727	10.1021/jm9013828	Unchecked	3
19645448	10.1021/jm900851f	Mus musculus	3
19894727	10.1021/jm9013828	mTORC1	2
19645448	10.1021/jm900851f	ADMET	1
19645448	10.1021/jm900851f	NON-PROTEIN TARGET	1
19916508	10.1021/jm901415x	Serine/threonine-protein kinase mTOR	1
19916508	10.1021/jm901415x	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
19916508	10.1021/jm901415x	Unchecked	1
19645448	10.1021/jm900851f	LNCaP	1
19645448	10.1021/jm900851f	Unchecked	1
19645448	10.1021/jm900851f	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
19894727	10.1021/jm9013828	Cytochrome P450 2D6	1
19894727	10.1021/jm9013828	Cytochrome P450 2C9	1
19894727	10.1021/jm9013828	Cytochrome P450 3A4	1
19894727	10.1021/jm9013828	Serine/threonine-protein kinase mTOR	1
19894727	10.1021/jm9013828	LNCaP	1
19894727	10.1021/jm9013828	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
19894727	10.1021/jm9013828	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1

Data from ChEMBL 36 via Core Engine