Compound Detail

CHEMBL2331664

Enter ChEMBL ID:

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

Cc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)[C@H](C)O)CC2)c(=O)n4C)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2331664
Phase	Preclinical
Structure Type	MOL
InChI Key	GACQNUHFDBEIQH-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.5

MW (Da)

2.20

ALogP

HBA

HBD

106.1

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 9.96

IC50 1 meas. best 8.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Ki	9.96	9.96	0.1	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Ki	9.91	9.91	0.1	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	9.89	9.455	0.1	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL2499	Ki	9.52	9.52	0.3	1
Serine/threonine-protein kinase mTOR CHEMBL2842	Ki	8.85	8.85	1.4	2
Unchecked CHEMBL612545	IC50	8.04	8.04	9.1	1

Parameter	Value	Units	Species
CL	19.3	mL.min-1.kg-1	Rattus norvegicus
CL	10.3	mL.min-1.kg-1	Homo sapiens
F	61.0	%	Rattus norvegicus
Fu	0.0875	-	Homo sapiens
T1/2	0.645	hr	Homo sapiens
T1/2	0.645	hr	Homo sapiens
T1/2	1.85	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Ki	=	0.111	nM	9.96	Inhibition of human PI3Kgamma	24900568
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Ki	=	0.122	nM	9.91	Inhibition of human PI3Kdelta	24900568
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	0.13	nM	9.89	Inhibition of human PI3Kalpha	24900568
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	0.299	nM	9.52	Inhibition of mouse PI3Kalpha	24900568
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	0.958	nM	9.02	Biochemical Assay: Compounds of the present invention were evaluated for potency...	-
Serine/threonine-protein kinase mTOR	Ki	=	1.42	nM	8.85	Inhibition of mTOR (unknown origin)	24900568
Serine/threonine-protein kinase mTOR	Ki	=	1.41	nM	8.85	Biochemical Assay: Compounds of the present invention were evaluated for potency...	-
Unchecked	IC50	=	9.1	nM	8.04	Inhibition of PI3K in human BT20 cells assessed as inhibition of AKT Ser473 phos...	24900568

PubMed	DOI	Target Context	# Activities
24900568	10.1021/ml300309h	NON-PROTEIN TARGET	4
24900568	10.1021/ml300309h	Rattus norvegicus	4
24900568	10.1021/ml300309h	ADMET	3
24900568	10.1021/ml300309h	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	2
24900568	10.1021/ml300309h	Mus musculus	2
24900568	10.1021/ml300309h	High affinity nerve growth factor receptor	1
24900568	10.1021/ml300309h	Serine/threonine-protein kinase 3	1
24900568	10.1021/ml300309h	Serine/threonine-protein kinase Nek2	1
24900568	10.1021/ml300309h	Serine/threonine-protein kinase pim-2	1
24900568	10.1021/ml300309h	RAC-alpha serine/threonine-protein kinase	1
24900568	10.1021/ml300309h	Rho-associated protein kinase 1	1
24900568	10.1021/ml300309h	Serine/threonine-protein kinase Sgk1	1
24900568	10.1021/ml300309h	Angiopoietin-1 receptor	1
24900568	10.1021/ml300309h	Calcium/calmodulin-dependent protein kinase type II subunit alpha	1
24900568	10.1021/ml300309h	Casein kinase I isoform alpha	1
24900568	10.1021/ml300309h	Serine/threonine-protein kinase mTOR	1
24900568	10.1021/ml300309h	Mitogen-activated protein kinase kinase kinase kinase 4	1
24900568	10.1021/ml300309h	Serine/threonine-protein kinase 26	1
24900568	10.1021/ml300309h	Myosin light chain kinase 2, skeletal/cardiac muscle	1
24900568	10.1021/ml300309h	Protein kinase C beta type	1

Data from ChEMBL 36 via Core Engine