Compound Detail

CHEMBL4127114

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O=C(NOCCOCCOCCOCCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4127114
Phase	Preclinical
Structure Type	MOL
InChI Key	XIUWBGIKSXLESW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

1010.8

MW (Da)

First in Class Prodrug

Molecular Formula	C41H44F5IN10O7
MW	1010.76

IC50 8 meas. best 7.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	7.38	7.38	41.7	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	7.16	7.16	69.2	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.16	7.16	69.0	2
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	IC50	6.74	6.74	182.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.83	5.83	1482.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.64	5.64	2293.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PI3-kinase p110-delta/p85-alpha	IC50	=	41.7	nM	7.38	Inhibition of recombinant human full length His-tagged PI3K p110delta/p85alpha e...	28835793
PI3-kinase p110-alpha/p85-alpha	IC50	=	69.2	nM	7.16	Inhibition of recombinant human full length His-tagged PI3K p110alpha/p85alpha e...	28835793
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	69.0	nM	7.16	Inhibition of PI3Kalpha (unknown origin)	34894440
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	69.0	nM	7.16	Inhibition of PI3Kalpha (unknown origin)	38183777
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	182.0	nM	6.74	Inhibition of recombinant human GST-tagged MEK1 expressed in baculovirus infecte...	28835793
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	182.0	nM	6.74	Inhibition of human MEK1	38183777
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	1482.0	nM	5.83	Inhibition of PI3Kbeta (unknown origin) by TR-FRET assay	28835793
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	2293.0	nM	5.64	Inhibition of recombinant human full length His-tagged PI3K p110gamma expressed ...	28835793

PubMed	DOI	Target Context	# Activities
28835793	10.1021/acsmedchemlett.7b00111	A-375	2
28835793	10.1021/acsmedchemlett.7b00111	Dual specificity mitogen-activated protein kinase kinase 1	2
28835793	10.1021/acsmedchemlett.7b00111	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
34894440	10.1016/j.ejmech.2021.114039	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
38183777	10.1016/j.ejmech.2023.116109	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
38183777	10.1016/j.ejmech.2023.116109	Dual specificity mitogen-activated protein kinase kinase 1	1

Data from ChEMBL 36 via Core Engine