Compound Detail

CHEMBL2326959

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O=C(Nc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1)c1ccncc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2326959
Phase	Preclinical
Structure Type	MOL
InChI Key	OTKBOMOGNAEETG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

433.5

MW (Da)

4.01

ALogP

HBA

HBD

84.7

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H19N3O4S
MW	433.49
Aromatic Rings	4
Heavy Atoms	31
NP-Likeness	-1.26

Activity Summary

IC50 11 meas. best 7.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.85	7.435	14.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.68	7.68	21.0	2
Unchecked CHEMBL612545	IC50	7.02	7.02	95.0	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	6.49	6.45	326.0	4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.25	6.25	556.0	2

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	=	14.0	nM	7.85	Inhibition of PI3K p110alpha (unknown origin)	23410005
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	21.0	nM	7.68	Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	21.0	nM	7.68	in vitro kinase inhibition assay: Inhibitory activity can be determined routinel...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	95.0	nM	7.02	Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ...	-
Unchecked	IC50	=	95.0	nM	7.02	in vitro kinase inhibition assay: Inhibitory activity can be determined routinel...	-
Bromodomain-containing protein 4	IC50	=	326.0	nM	6.49	Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ...	-
Bromodomain-containing protein 4	IC50	=	326.0	nM	6.49	in vitro kinase inhibition assay: Inhibitory activity can be determined routinel...	-
Bromodomain-containing protein 4	IC50	=	393.0	nM	6.41	Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ...	-
Bromodomain-containing protein 4	IC50	=	393.0	nM	6.41	in vitro kinase inhibition assay: Inhibitory activity can be determined routinel...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	556.0	nM	6.25	Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	556.0	nM	6.25	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 alpha isoform	1

Data from ChEMBL 36 via Core Engine