Compound Detail

CHEMBL3585620

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O=c1cc(N2CCOCC2)nc2c(NS(=O)(=O)c3ccccc3)cccn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3585620
Phase	Preclinical
Structure Type	MOL
InChI Key	ISRRDHSXODUJMF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

386.4

MW (Da)

1.33

ALogP

HBA

HBD

93.0

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.3	5.76	500.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	500.0	nM	6.3	Inhibition of cell proliferation of human NZOV9 cells containing wild-type p53 p...	25890698
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	1700.0	nM	5.77	Inhibition of N-terminal His-tagged human p110delta expressed in Sf9 cells co-ex...	25890698
NON-PROTEIN TARGET	IC50	=	6000.0	nM	5.22	Inhibition of cell proliferation of human NZB5 cells containing wild-type p110al...	25890698

PubMed	DOI	Target Context	# Activities
25890698	10.1016/j.bmc.2015.03.073	NON-PROTEIN TARGET	2
25890698	10.1016/j.bmc.2015.03.073	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
25890698	10.1016/j.bmc.2015.03.073	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
25890698	10.1016/j.bmc.2015.03.073	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
25890698	10.1016/j.bmc.2015.03.073	Unchecked	1

Data from ChEMBL 36 via Core Engine