Compound Detail

CHEMBL2322247

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Nc1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2322247
Phase	Preclinical
Structure Type	MOL
InChI Key	JMTOJRFMAPIYKE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

328.4

MW (Da)

2.94

ALogP

HBA

HBD

68.7

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H16N2O3S
MW	328.39
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	-0.86

Activity Summary

IC50 13 meas. best 6.81

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.81	6.81	154.0	2
Unchecked CHEMBL612545	IC50	6.81	6.81	154.0	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	6.07	5.915	843.0	4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.2	5.2	6300.0	3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.01	5.01	9807.0	3

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	=	154.0	nM	6.81	Inhibition of PI3K p110alpha (unknown origin)	23410005
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	154.0	nM	6.81	Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ...	-
Unchecked	IC50	=	154.0	nM	6.81	in vitro kinase inhibition assay: Inhibitory activity can be determined routinel...	-
Bromodomain-containing protein 4	IC50	=	843.0	nM	6.07	Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ...	-
Bromodomain-containing protein 4	IC50	=	843.0	nM	6.07	in vitro kinase inhibition assay: Inhibitory activity can be determined routinel...	-
Bromodomain-containing protein 4	IC50	=	1742.0	nM	5.76	Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ...	-
Bromodomain-containing protein 4	IC50	=	1742.0	nM	5.76	in vitro kinase inhibition assay: Inhibitory activity can be determined routinel...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	6300.0	nM	5.2	Inhibition of PI3K p110gamma (unknown origin)	23410005
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	6300.0	nM	5.2	Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	6300.0	nM	5.2	in vitro kinase inhibition assay: Inhibitory activity can be determined routinel...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	9807.0	nM	5.01	Inhibition of PI3K p110delta (unknown origin)	23410005
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	9807.0	nM	5.01	Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	9807.0	nM	5.01	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 gamma isoform	1
23410005	10.1021/jm301522m	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
23410005	10.1021/jm301522m	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1

Data from ChEMBL 36 via Core Engine