Compound Detail

CHEMBL3400288

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FC(F)c1nc2ccccc2n1-c1nc(N2CCNCC2)nc(N2CCOCC2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3400288
Phase	Preclinical
Structure Type	MOL
InChI Key	OGBPVMMFHBOWQT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

416.4

MW (Da)

1.39

ALogP

HBA

HBD

84.2

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.0	7.0	100.0	1
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	6.85	6.85	142.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.85	6.85	142.0	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	6.75	6.75	180.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.75	6.75	180.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.96	5.96	1093.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.73	5.73	1873.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	100.0	nM	7.0	Inhibition of PI3K (unknown origin) by TR-FRET assay	25766633
PI3-kinase p110-delta/p85-alpha	IC50	=	142.0	nM	6.85	Inhibition of recombinant human full length His-tagged PI3K p110delta/p85alpha e...	28835793
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	142.0	nM	6.85	Inhibition of human PI3Kdelta by TR-FRET based Adapta assay	34802837
PI3-kinase p110-alpha/p85-alpha	IC50	=	180.0	nM	6.75	Inhibition of recombinant human full length His-tagged PI3K p110alpha/p85alpha e...	28835793
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	180.0	nM	6.75	Inhibition of human PI3Kalpha by TR-FRET based Adapta assay	34802837
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	1093.0	nM	5.96	Inhibition of PI3Kbeta (unknown origin) by TR-FRET assay	28835793
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	1093.0	nM	5.96	Inhibition of human PI3Kbeta by TR-FRET based Adapta assay	34802837
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	1873.0	nM	5.73	Inhibition of recombinant human full length His-tagged PI3K p110gamma expressed ...	28835793
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	1873.0	nM	5.73	Inhibition of human PI3Kgamma by TR-FRET based Adapta assay	34802837

PubMed	DOI	Target Context	# Activities
25766633	10.1016/j.bmc.2015.02.053	Unchecked	1
28835793	10.1021/acsmedchemlett.7b00111	PI3-kinase p110-delta/p85-alpha	1
28835793	10.1021/acsmedchemlett.7b00111	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
28835793	10.1021/acsmedchemlett.7b00111	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
28835793	10.1021/acsmedchemlett.7b00111	PI3-kinase p110-alpha/p85-alpha	1
34802837	10.1016/j.ejmech.2021.113996	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
34802837	10.1016/j.ejmech.2021.113996	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
34802837	10.1016/j.ejmech.2021.113996	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
34802837	10.1016/j.ejmech.2021.113996	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1

Data from ChEMBL 36 via Core Engine