Compound Detail

CHEMBL2178608

Enter ChEMBL ID:

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

COC1(c2sc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3c2C)COC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2178608
Phase	Preclinical
Structure Type	MOL
InChI Key	XOZLHJMDLKDZAL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.5

MW (Da)

1.75

ALogP

HBA

HBD

108.5

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 8 meas. best 6.89

Ki 3 meas. best 8.7

IC50 1 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	8.7	8.7	2.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	Ki	8.05	8.05	9.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.52	7.52	30.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	6.89	6.72	130.0	5
SF-539 CHEMBL614860	EC50	6.6	6.6	250.0	1
M059J CHEMBL1075494	EC50	6.48	6.48	330.0	1
SF-268 CHEMBL613977	EC50	6.24	6.24	570.0	1

Parameter	Value	Units	Species
CL	32.0	mL.min-1.kg-1	Mus musculus
F	75.0	%	Mus musculus
Fu	0.12	uM	Mus musculus
Fu	0.2	uM	Mus musculus
T1/2	17.0	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	2.0	nM	8.7	Inhibition of recombinant PI3Kalpha (unknown origin) using dioctanoylglycerol-PI...	27096040
Serine/threonine-protein kinase mTOR	Ki	=	9.0	nM	8.05	Inhibition of human recombinant mTOR (1360 to 2549 amino acids) assessed as redu...	22946614
Serine/threonine-protein kinase mTOR	Ki	=	9.0	nM	8.05	Inhibition of human recombinant mTOR (1360 to 2549 residues) expressed in insect...	27096040
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	30.0	nM	7.52	Inhibition of PI3Kalpha in human PC3 cells assessed as reduction in pAKT level b...	22946614
NON-PROTEIN TARGET	EC50	=	130.0	nM	6.89	Antiproliferative activity against human PC3 cells after 3 days by CellTitre-Glo...	27096040
NON-PROTEIN TARGET	EC50	=	140.0	nM	6.85	Cytotoxicity against human LN229 cells incubated for 4 days	22946614
NON-PROTEIN TARGET	EC50	=	230.0	nM	6.64	Cytotoxicity against human Hs683 cells incubated for 4 days	22946614
NON-PROTEIN TARGET	EC50	=	240.0	nM	6.62	Cytotoxicity against human A172 cells incubated for 4 days	22946614
NON-PROTEIN TARGET	EC50	=	250.0	nM	6.6	Cytotoxicity against human U87MG cells incubated for 4 days	22946614
SF-539	EC50	=	250.0	nM	6.6	Cytotoxicity against human SF539 cells incubated for 4 days	22946614
M059J	EC50	=	330.0	nM	6.48	Cytotoxicity against human M059J cells incubated for 4 days	22946614
SF-268	EC50	=	570.0	nM	6.24	Cytotoxicity against human SF268 cells incubated for 4 days	22946614

PubMed	DOI	Target Context	# Activities
22946614	10.1021/jm300867c	Mus musculus	14
22946614	10.1021/jm300867c	NON-PROTEIN TARGET	6
22946614	10.1021/jm300867c	Brain	6
22946614	10.1021/jm300867c	ADMET	3
27096040	10.1021/acsmedchemlett.6b00005	ADMET	3
22946614	10.1021/jm300867c	Nucleic Acid	2
22946614	10.1021/jm300867c	Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta	1
22946614	10.1021/jm300867c	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
22946614	10.1021/jm300867c	SF-268	1
22946614	10.1021/jm300867c	SF-539	1
22946614	10.1021/jm300867c	M059J	1
22946614	10.1021/jm300867c	Plasma	1
22946614	10.1021/jm300867c	Serine/threonine-protein kinase mTOR	1
27096040	10.1021/acsmedchemlett.6b00005	NON-PROTEIN TARGET	1
27096040	10.1021/acsmedchemlett.6b00005	Serine/threonine-protein kinase mTOR	1
27096040	10.1021/acsmedchemlett.6b00005	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1

Data from ChEMBL 36 via Core Engine