Compound Detail

CHEMBL2178606

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COC(C)(C)c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2178606
Phase	Preclinical
Structure Type	MOL
InChI Key	BRCOIQMZYMWNIS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

386.5

MW (Da)

2.45

ALogP

HBA

HBD

99.3

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 8 meas. best 6.77

Ki 3 meas. best 9.0

IC50 1 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	9.0	9.0	1.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	Ki	8.0	8.0	10.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.05	7.05	90.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	6.77	6.54	170.0	5
SF-539 CHEMBL614860	EC50	6.47	6.47	340.0	1
M059J CHEMBL1075494	EC50	6.23	6.23	590.0	1
SF-268 CHEMBL613977	EC50	6.0	6.0	1000.0	1

Parameter	Value	Units	Species
CL	20.0	mL.min-1.kg-1	Mus musculus
F	25.0	%	Mus musculus
Fu	0.02	uM	Mus musculus
Fu	0.11	uM	Mus musculus
T1/2	20.0	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	=	1.0	nM	9.0	Inhibition of recombinant PI3Kalpha (unknown origin) using dioctanoylglycerol-PI...	27096040
Serine/threonine-protein kinase mTOR	Ki	=	10.0	nM	8.0	Inhibition of human recombinant mTOR (1360 to 2549 amino acids) assessed as redu...	22946614
Serine/threonine-protein kinase mTOR	Ki	=	10.0	nM	8.0	Inhibition of human recombinant mTOR (1360 to 2549 residues) expressed in insect...	27096040
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	90.0	nM	7.05	Inhibition of PI3Kalpha in human PC3 cells assessed as reduction in pAKT level b...	22946614
NON-PROTEIN TARGET	EC50	=	170.0	nM	6.77	Antiproliferative activity against human PC3 cells after 3 days by CellTitre-Glo...	27096040
NON-PROTEIN TARGET	EC50	=	270.0	nM	6.57	Cytotoxicity against human Hs683 cells incubated for 4 days	22946614
NON-PROTEIN TARGET	EC50	=	290.0	nM	6.54	Cytotoxicity against human U87MG cells incubated for 4 days	22946614
SF-539	EC50	=	340.0	nM	6.47	Cytotoxicity against human SF539 cells incubated for 4 days	22946614
NON-PROTEIN TARGET	EC50	=	380.0	nM	6.42	Cytotoxicity against human A172 cells incubated for 4 days	22946614
NON-PROTEIN TARGET	EC50	=	400.0	nM	6.4	Cytotoxicity against human LN229 cells incubated for 4 days	22946614
M059J	EC50	=	590.0	nM	6.23	Cytotoxicity against human M059J cells incubated for 4 days	22946614
SF-268	EC50	=	1000.0	nM	6.0	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	5
22946614	10.1021/jm300867c	Brain	4
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 4,5-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