Compound Detail

CHEMBL5089694

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O=C(NOCCOCCOCCOCCN(CCO)c1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5089694
Phase	Preclinical
Structure Type	MOL
InChI Key	VAPPIXLSHDYSCY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

957.7

MW (Da)

4.96

ALogP

HBA

HBD

170.5

PSA (Å²)

0.04

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.97	6.97	107.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.86	6.86	137.0	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	IC50	6.45	6.45	352.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.59	5.59	2567.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.41	5.41	3880.0	1
SET-2 CHEMBL4523566	IC50	5.16	5.16	7000.0	1
A-375 CHEMBL613859	IC50	5.07	5.07	8500.0	1
D54 cell line CHEMBL612247	IC50	5.0	5.0	9900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	107.0	nM	6.97	Inhibition of human PI3Kalpha by TR-FRET based Adapta assay	34802837
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	137.0	nM	6.86	Inhibition of human PI3Kdelta by TR-FRET based Adapta assay	34802837
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	352.0	nM	6.45	Inhibition of human MEK-1 by Lanthascreen TR-FRET assay	34802837
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	2567.0	nM	5.59	Inhibition of human PI3Kgamma by TR-FRET based Adapta assay	34802837
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	3880.0	nM	5.41	Inhibition of human PI3Kbeta by TR-FRET based Adapta assay	34802837
SET-2	IC50	=	7000.0	nM	5.16	Antiproliferative activity against human SET-2 cells assessed as reduction in ce...	34802837
A-375	IC50	=	8500.0	nM	5.07	Antiproliferative activity against human A-375 cells assessed as reduction in ce...	34802837
D54 cell line	IC50	=	9900.0	nM	5.0	Antiproliferative activity against human D54 cells assessed as reduction in cell...	34802837

PubMed	DOI	Target Context	# Activities
34802837	10.1016/j.ejmech.2021.113996	ADMET	6
34802837	10.1016/j.ejmech.2021.113996	Unchecked	6
34802837	10.1016/j.ejmech.2021.113996	Spleen	4
34802837	10.1016/j.ejmech.2021.113996	Mus musculus	2
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
34802837	10.1016/j.ejmech.2021.113996	Dual specificity mitogen-activated protein kinase kinase 1	1
34802837	10.1016/j.ejmech.2021.113996	A-375	1
34802837	10.1016/j.ejmech.2021.113996	D54 cell line	1
34802837	10.1016/j.ejmech.2021.113996	SET-2	1

Data from ChEMBL 36 via Core Engine