Compound Detail

CHEMBL2326956

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O=C(O)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2326956
Phase	Preclinical
Structure Type	MOL
InChI Key	GCNBLUDADAFSDA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

357.4

MW (Da)

3.06

ALogP

HBA

HBD

80.0

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H15NO5S
MW	357.39
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-0.68

Activity Summary

IC50 12 meas. best 7.26

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.26	7.18	55.2	2
Unchecked CHEMBL612545	IC50	7.26	7.26	55.2	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.62	6.62	240.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.59	6.59	259.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.53	6.53	295.0	2
Bromodomain-containing protein 4 CHEMBL1163125	IC50	5.96	5.76	1094.0	4

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	55.2	nM	7.26	Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ...	-
Unchecked	IC50	=	55.2	nM	7.26	in vitro kinase inhibition assay: Inhibitory activity can be determined routinel...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	80.0	nM	7.1	Inhibition of PI3K p110alpha (unknown origin)	23410005
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	240.0	nM	6.62	Inhibition of PI3K p110beta (unknown origin)	23410005
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	259.0	nM	6.59	Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	259.0	nM	6.59	in vitro kinase inhibition assay: Inhibitory activity can be determined routinel...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	295.0	nM	6.53	Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	295.0	nM	6.53	in vitro kinase inhibition assay: Inhibitory activity can be determined routinel...	-
Bromodomain-containing protein 4	IC50	=	1094.0	nM	5.96	Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ...	-
Bromodomain-containing protein 4	IC50	=	1094.0	nM	5.96	in vitro kinase inhibition assay: Inhibitory activity can be determined routinel...	-
Bromodomain-containing protein 4	IC50	=	2755.0	nM	5.56	Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ...	-
Bromodomain-containing protein 4	IC50	=	2755.0	nM	5.56	in vitro kinase inhibition assay: Inhibitory activity can be determined routinel...	-

Literature References

PubMed	DOI	Target Context	# Activities
23410005	10.1021/jm301522m	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
23410005	10.1021/jm301522m	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1

Data from ChEMBL 36 via Core Engine