Compound Detail

CHEMBL5084156

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O=C(NOCCOCCOCCOCCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5084156
Phase	Preclinical
Structure Type	MOL
InChI Key	LEYIHWDGZYQDAJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

913.6

MW (Da)

5.57

ALogP

HBA

HBD

159.0

PSA (Å²)

0.04

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	IC50	6.91	6.91	124.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.89	6.89	130.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.63	6.63	236.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.81	5.81	1537.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.56	5.56	2745.0	1
SET-2 CHEMBL4523566	IC50	4.97	4.97	10700.0	1
A-375 CHEMBL613859	IC50	4.97	4.97	10700.0	1
D54 cell line CHEMBL612247	IC50	4.76	4.76	17300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	124.0	nM	6.91	Inhibition of human MEK-1 by Lanthascreen TR-FRET assay	34802837
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	130.0	nM	6.89	Inhibition of human PI3Kalpha by TR-FRET based Adapta assay	34802837
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	236.0	nM	6.63	Inhibition of human PI3Kdelta by TR-FRET based Adapta assay	34802837
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	1537.0	nM	5.81	Inhibition of human PI3Kbeta by TR-FRET based Adapta assay	34802837
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	2745.0	nM	5.56	Inhibition of human PI3Kgamma by TR-FRET based Adapta assay	34802837
A-375	IC50	=	10700.0	nM	4.97	Antiproliferative activity against human A-375 cells assessed as reduction in ce...	34802837
SET-2	IC50	=	10700.0	nM	4.97	Antiproliferative activity against human SET-2 cells assessed as reduction in ce...	34802837
D54 cell line	IC50	=	17300.0	nM	4.76	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