Compound Detail

CHEMBL1095627

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CC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1095627
Phase	Preclinical
Structure Type	MOL
InChI Key	OHKRUKRKVNWNNT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

479.6

MW (Da)

3.48

ALogP

HBA

HBD

111.6

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 14 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	9.4	9.4	0.4	1
MCF7 CHEMBL387	IC50	9.15	9.15	0.7	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	9.15	7.805	0.7	4
MDA-MB-361 CHEMBL614129	IC50	8.55	8.55	2.8	1
LNCaP CHEMBL612518	IC50	8.47	8.47	3.4	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.39	7.39	41.0	1
DU-145 CHEMBL613508	IC50	7.05	7.05	90.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.3	6.3	495.0	1
HT-29 CHEMBL384	IC50	5.52	5.52	3000.0	1
Serine/threonine-protein kinase ATR CHEMBL5024	IC50	4.94	4.94	11400.0	1
Aurora kinase B CHEMBL2185	IC50	4.35	4.35	45100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	IC50	=	0.4	nM	9.4	Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells	19894727
NON-PROTEIN TARGET	IC50	=	0.7	nM	9.15	Antiproliferative activity against human PC3MM2 cells	19894727
MCF7	IC50	=	0.7	nM	9.15	Antiproliferative activity against human MCF7 cells	19894727
MDA-MB-361	IC50	=	2.8	nM	8.55	Antiproliferative activity against human MDA-MB-361 cells	19894727
LNCaP	IC50	=	3.4	nM	8.47	Antiproliferative activity against human LNCAP cells after 3 days by MTS assay	19894727
NON-PROTEIN TARGET	IC50	=	12.0	nM	7.92	Antiproliferative activity against human U87MG cells	19894727
NON-PROTEIN TARGET	IC50	=	40.0	nM	7.4	Antiproliferative activity against human MDA435 cells	19894727
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	41.0	nM	7.39	Inhibition of PI3Kalpha by DELFIA assay	19894727
DU-145	IC50	=	90.0	nM	7.05	Antiproliferative activity against human DU145 cells	19894727
NON-PROTEIN TARGET	IC50	=	180.0	nM	6.75	Antiproliferative activity against human MDA231 cells	19894727
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	495.0	nM	6.3	Inhibition of PI3Kgamma by DELFIA assay	19894727
HT-29	IC50	=	3000.0	nM	5.52	Antiproliferative activity against human HT-29 cells	19894727
Serine/threonine-protein kinase ATR	IC50	=	11400.0	nM	4.94	Inhibition of ATR by DELFIA assay	19894727
Aurora kinase B	IC50	=	45100.0	nM	4.35	Inhibition of Aurora B	19894727

PubMed	DOI	Target Context	# Activities
19894727	10.1021/jm9013828	NON-PROTEIN TARGET	4
19894727	10.1021/jm9013828	Hepatocyte growth factor receptor	1
19894727	10.1021/jm9013828	HT-29	1
19894727	10.1021/jm9013828	Proto-oncogene tyrosine-protein kinase Src	1
19894727	10.1021/jm9013828	Ribosomal protein S6 kinase alpha-1	1
19894727	10.1021/jm9013828	Rho-associated protein kinase 1	1
19894727	10.1021/jm9013828	Unchecked	1
19894727	10.1021/jm9013828	Platelet-derived growth factor receptor alpha	1
19894727	10.1021/jm9013828	Mitogen-activated protein kinase 14	1
19894727	10.1021/jm9013828	MAP kinase-activated protein kinase 2	1
19894727	10.1021/jm9013828	Vascular endothelial growth factor receptor 2	1
19894727	10.1021/jm9013828	Tyrosine-protein kinase ABL1	1
19894727	10.1021/jm9013828	Tyrosine-protein kinase Lyn	1
19894727	10.1021/jm9013828	Tyrosine-protein kinase HCK	1
19894727	10.1021/jm9013828	Mitogen-activated protein kinase kinase kinase kinase 2	1
19894727	10.1021/jm9013828	Tyrosine-protein kinase Fyn	1
19894727	10.1021/jm9013828	Mitogen-activated protein kinase 1	1
19894727	10.1021/jm9013828	Casein kinase I isoform gamma-1	1
19894727	10.1021/jm9013828	Serine/threonine-protein kinase Chk1	1
19894727	10.1021/jm9013828	Cyclin-dependent kinase 2	1

Data from ChEMBL 36 via Core Engine