Compound Detail

CHEMBL5819331

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O=c1cc(N2CCSCC2)oc2c(-c3ccc4c(c3)OCCO4)csc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5819331
Phase	Preclinical
Structure Type	MOL
InChI Key	FNFCCDLLOIXYPN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

387.5

MW (Da)

3.85

ALogP

HBA

HBD

51.9

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H17NO4S2
MW	387.48
Aromatic Rings	3
Heavy Atoms	26
NP-Likeness	-0.76

Activity Summary

IC50 10 meas. best 6.32

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.32	6.32	480.0	2
Bromodomain-containing protein 4 CHEMBL1163125	IC50	6.29	5.92	519.0	4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.8	5.8	1580.0	1
Unchecked CHEMBL612545	IC50	5.8	5.8	1580.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.33	5.33	4630.0	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 delta isoform	IC50	=	480.0	nM	6.32	Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	480.0	nM	6.32	in vitro kinase inhibition assay: Inhibitory activity can be determined routinel...	-
Bromodomain-containing protein 4	IC50	=	519.0	nM	6.29	Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ...	-
Bromodomain-containing protein 4	IC50	=	519.0	nM	6.29	in vitro kinase inhibition assay: Inhibitory activity can be determined routinel...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	1580.0	nM	5.8	Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ...	-
Unchecked	IC50	=	1580.0	nM	5.8	in vitro kinase inhibition assay: Inhibitory activity can be determined routinel...	-
Bromodomain-containing protein 4	IC50	=	2795.0	nM	5.55	Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ...	-
Bromodomain-containing protein 4	IC50	=	2795.0	nM	5.55	in vitro kinase inhibition assay: Inhibitory activity can be determined routinel...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	4630.0	nM	5.33	Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	4630.0	nM	5.33	in vitro kinase inhibition assay: Inhibitory activity can be determined routinel...	-

Data from ChEMBL 36 via Core Engine