Compound Detail

CHEMBL551440

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL551440
Phase	Preclinical
Structure Type	MOL
InChI Key	YWWSGKYAMVMIMB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

527.6

MW (Da)

3.31

ALogP

HBA

HBD

113.3

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 9.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	9.42	9.4133	0.4	3
LNCaP CHEMBL612518	IC50	8.52	8.495	3.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.39	7.39	41.0	3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.19	7.19	64.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.85	6.85	141.0	1

Parameter	Value	Units	Species
T1/2	0.2	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	IC50	=	0.38	nM	9.42	Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 c...	19645448
Serine/threonine-protein kinase mTOR	IC50	=	0.38	nM	9.42	Inhibition of FLAG-tagged human mTOR by DELFIA method	19916508
Serine/threonine-protein kinase mTOR	IC50	=	0.4	nM	9.4	Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells	19894727
LNCaP	IC50	=	3.0	nM	8.52	Cytotoxicity against human LNCAP cells after 3 days by MTS assay	19645448
LNCaP	IC50	=	3.4	nM	8.47	Antiproliferative activity against human LNCAP cells after 3 days by MTS assay	19894727
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	41.0	nM	7.39	Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based ...	19645448
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	41.0	nM	7.39	Inhibition of PI3Kalpha	19916508
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	41.0	nM	7.39	Inhibition of PI3Kalpha by DELFIA assay	19894727
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	64.0	nM	7.19	Inhibition of PI3Kdelta	19894727
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	141.0	nM	6.85	Inhibition of PI3Kbeta	19894727

PubMed	DOI	Target Context	# Activities
19894727	10.1021/jm9013828	Unchecked	23
19645448	10.1021/jm900851f	Serine/threonine-protein kinase mTOR	1
19645448	10.1021/jm900851f	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
19645448	10.1021/jm900851f	Unchecked	1
19645448	10.1021/jm900851f	LNCaP	1
19645448	10.1021/jm900851f	ADMET	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
19894727	10.1021/jm9013828	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
19894727	10.1021/jm9013828	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	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

Data from ChEMBL 36 via Core Engine