Compound Detail

CHEMBL2089106

Enter ChEMBL ID:

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

Cc1c(Cn2c(C)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2089106
Phase	Preclinical
Structure Type	MOL
InChI Key	REVHYTKYLAMCJQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.4

MW (Da)

3.37

ALogP

HBA

HBD

60.2

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 9.22

EC50 3 meas. best 8.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	9.22	8.74	0.6	3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	EC50	8.2	7.8733	6.3	3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.7	7.7	20.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.1	6.1	790.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.6	5.6	2500.0	1

Parameter	Value	Units	Species
CL	29.6	mL.min-1.kg-1	Mus musculus
F	49.0	%	Mus musculus
T1/2	1.2	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	0.6	nM	9.22	Inhibition of PI3K beta by continuous TR-FRET assay	24900504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	0.631	nM	9.2	Inhibition of PI3Kbeta (unknown origin)	24900655
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	EC50	=	6.31	nM	8.2	Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as reduction...	24900655
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	EC50	=	15.85	nM	7.8	Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as reduction...	24900655
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	16.0	nM	7.8	Inhibition of PI3Kbeta (unknown origin)	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	20.0	nM	7.7	Inhibition of PI3K delta by continuous TR-FRET assay	24900504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	EC50	=	24.0	nM	7.62	Inhibition of PI3K beta in human PTEN-deficient MDA-MB-468 cells assessed as inh...	24900504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	790.0	nM	6.1	Inhibition of PI3K gamma by continuous TR-FRET assay	24900504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	2500.0	nM	5.6	Inhibition of PI3K alpha by continuous TR-FRET assay	24900504

PubMed	DOI	Target Context	# Activities
24900504	10.1021/ml300045b	Mus musculus	21
24900655	10.1021/ml300330m	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	3
24900655	10.1021/ml300330m	Serum	3
24900504	10.1021/ml300045b	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	2
24900504	10.1021/ml300045b	MDA-MB-468	1
24900504	10.1021/ml300045b	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
24900504	10.1021/ml300045b	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
24900504	10.1021/ml300045b	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
24900504	10.1021/ml300045b	Blood	1
24900504	10.1021/ml300045b	Nucleic Acid	1
24900504	10.1021/ml300045b	PC-3	1

Data from ChEMBL 36 via Core Engine