Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2326953

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COC(=O)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2326953
Phase Preclinical
Structure Type MOL
InChI Key UREREYDEOPHVOB-UHFFFAOYSA-N
7
Targets
16
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
3.14
ALogP
7
HBA
0
HBD
69.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17NO5S
MW 371.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.73

Activity Summary

IC50 16 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.92 7.92 12.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.4 6.4 400.0 2
Unchecked
CHEMBL612545
 IC50 6.4 6.4 400.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.26 6.26 547.0 3
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.09 5.96 811.0 4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.44 5.44 3600.0 2
Phosphatidylinositol 3-kinase regulatory subunit beta
CHEMBL4437
 IC50 5.44 5.44 3600.0 1

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 = 12.0 nM 7.92 Inhibition of PI3K p110delta (unknown origin) 23410005
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 12.0 nM 7.92 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 12.0 nM 7.92 in vitro kinase inhibition assay: Inhibitory activity can be determined routinel... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 400.0 nM 6.4 Inhibition of PI3K p110alpha (unknown origin) 23410005
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 400.0 nM 6.4 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Unchecked IC50 = 400.0 nM 6.4 in vitro kinase inhibition assay: Inhibitory activity can be determined routinel... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 547.0 nM 6.26 Inhibition of PI3K p110gamma (unknown origin) 23410005
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 547.0 nM 6.26 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 547.0 nM 6.26 in vitro kinase inhibition assay: Inhibitory activity can be determined routinel... -
Bromodomain-containing protein 4 IC50 = 811.0 nM 6.09 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Bromodomain-containing protein 4 IC50 = 811.0 nM 6.09 in vitro kinase inhibition assay: Inhibitory activity can be determined routinel... -
Bromodomain-containing protein 4 IC50 = 1469.0 nM 5.83 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Bromodomain-containing protein 4 IC50 = 1469.0 nM 5.83 in vitro kinase inhibition assay: Inhibitory activity can be determined routinel... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 3600.0 nM 5.44 Inhibition of PI3K p110beta (unknown origin) 23410005
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 3600.0 nM 5.44 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 3600.0 nM 5.44 in vitro kinase inhibition assay: Inhibitory activity can be determined routinel... -

Literature References

PubMed DOI Target Context # Activities
23410005 10.1021/jm301522m Unchecked 3
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 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