Compound Detail

CHEMBL6038681

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CC(C)(C)c1cc(NC(=O)Nc2cccc(-c3csc4c(=O)cc(N5CCOCC5)oc34)c2)no1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL6038681
Phase	Preclinical
Structure Type	MOL
InChI Key	UXPIXIQCBOEZLL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

494.6

MW (Da)

5.29

ALogP

HBA

HBD

109.8

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H26N4O5S
MW	494.57
Aromatic Rings	4
Heavy Atoms	35
NP-Likeness	-1.53

Activity Summary

IC50 10 meas. best 6.02

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.02	6.02	950.0	1
Unchecked CHEMBL612545	IC50	6.02	6.02	950.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.87	5.87	1350.0	2
Bromodomain-containing protein 4 CHEMBL1163125	IC50	5.59	5.45	2568.0	4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.06	5.06	8650.0	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	=	950.0	nM	6.02	Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ...	-
Unchecked	IC50	=	950.0	nM	6.02	in vitro kinase inhibition assay: Inhibitory activity can be determined routinel...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	1350.0	nM	5.87	Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	1350.0	nM	5.87	in vitro kinase inhibition assay: Inhibitory activity can be determined routinel...	-
Bromodomain-containing protein 4	IC50	=	2568.0	nM	5.59	Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ...	-
Bromodomain-containing protein 4	IC50	=	2568.0	nM	5.59	in vitro kinase inhibition assay: Inhibitory activity can be determined routinel...	-
Bromodomain-containing protein 4	IC50	=	4879.0	nM	5.31	Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ...	-
Bromodomain-containing protein 4	IC50	=	4879.0	nM	5.31	in vitro kinase inhibition assay: Inhibitory activity can be determined routinel...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	8650.0	nM	5.06	Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	8650.0	nM	5.06	in vitro kinase inhibition assay: Inhibitory activity can be determined routinel...	-

Data from ChEMBL 36 via Core Engine