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Compound Detail

CHEMBL2322239

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O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)csc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2322239
Phase Preclinical
Structure Type MOL
InChI Key ROWRIIZUTZDVNX-UHFFFAOYSA-N
9
Targets
19
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
3.36
ALogP
5
HBA
0
HBD
42.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15NO3S
MW 313.38
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.85

Activity Summary

IC50 19 meas. best 6.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.53 6.53 297.0 2
Unchecked
CHEMBL612545
 IC50 6.53 6.395 297.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.42 6.42 378.0 2
Phosphatidylinositol 3-kinase regulatory subunit beta
CHEMBL4437
 IC50 6.42 6.42 378.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.21 6.21 610.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.11 6.11 784.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.8 5.8 1570.0 3
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.66 5.56 2169.0 4
PC-3
CHEMBL390
 IC50 5.39 5.39 4100.0 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 alpha isoform IC50 = 297.0 nM 6.53 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Unchecked IC50 = 297.0 nM 6.53 in vitro kinase inhibition assay: Inhibitory activity can be determined routinel... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 297.0 nM 6.53 Inhibition of PI3K p110alpha (unknown origin) 23410005
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 378.0 nM 6.42 Inhibition of PI3K p110beta (unknown origin) 23410005
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 378.0 nM 6.42 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 378.0 nM 6.42 in vitro kinase inhibition assay: Inhibitory activity can be determined routinel... -
Unchecked IC50 = 550.0 nM 6.26 Inhibition of PI3K in human PC3 cells assessed as decrease in AKT phosphorylatio... 23410005
Serine/threonine-protein kinase mTOR IC50 = 610.0 nM 6.21 Inhibition of mTOR (unknown origin) 23410005
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 784.0 nM 6.11 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 784.0 nM 6.11 in vitro kinase inhibition assay: Inhibitory activity can be determined routinel... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 784.0 nM 6.11 Inhibition of PI3K p110delta (unknown origin) 23410005
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1570.0 nM 5.8 Inhibition of PI3K p110gamma (unknown origin) 23410005
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1570.0 nM 5.8 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1570.0 nM 5.8 in vitro kinase inhibition assay: Inhibitory activity can be determined routinel... -
Bromodomain-containing protein 4 IC50 = 2169.0 nM 5.66 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Bromodomain-containing protein 4 IC50 = 2169.0 nM 5.66 in vitro kinase inhibition assay: Inhibitory activity can be determined routinel... -
Bromodomain-containing protein 4 IC50 = 3451.0 nM 5.46 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Bromodomain-containing protein 4 IC50 = 3451.0 nM 5.46 in vitro kinase inhibition assay: Inhibitory activity can be determined routinel... -
PC-3 IC50 = 4100.0 nM 5.39 Inhibition of human PC3 cell proliferation after 72 hrs by spectrophotometric an... 23410005

Literature References

PubMed DOI Target Context # Activities
23410005 10.1021/jm301522m Unchecked 2
23410005 10.1021/jm301522m PC-3 2
23410005 10.1021/jm301522m Serine/threonine-protein kinase mTOR 2
23410005 10.1021/jm301522m Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
23410005 10.1021/jm301522m Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
23410005 10.1021/jm301522m Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
23410005 10.1021/jm301522m Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2

Data from ChEMBL 36 via Core Engine