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Compound Detail

CHEMBL2326952

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CCOC(=O)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2326952
Phase Preclinical
Structure Type MOL
InChI Key VRBZWFAUTHKRBB-UHFFFAOYSA-N
7
Targets
19
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
3.53
ALogP
7
HBA
0
HBD
69.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19NO5S
MW 385.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.79

Activity Summary

IC50 19 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.57 7.57 27.0 4
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.56 6.38 277.0 4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.15 6.15 714.0 3
Unchecked
CHEMBL612545
 IC50 6.15 6.15 714.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.93 5.93 1170.0 4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.76 5.76 1750.0 2
Phosphatidylinositol 3-kinase regulatory subunit beta
CHEMBL4437
 IC50 5.76 5.76 1750.0 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 = 27.0 nM 7.57 Inhibition of PI3Kdelta (unknown origin) 27559828
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 27.0 nM 7.57 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 27.0 nM 7.57 in vitro kinase inhibition assay: Inhibitory activity can be determined routinel... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 27.0 nM 7.57 Inhibition of PI3K p110delta (unknown origin) 23410005
Bromodomain-containing protein 4 IC50 = 277.0 nM 6.56 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Bromodomain-containing protein 4 IC50 = 277.0 nM 6.56 in vitro kinase inhibition assay: Inhibitory activity can be determined routinel... -
Bromodomain-containing protein 4 IC50 = 628.0 nM 6.2 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Bromodomain-containing protein 4 IC50 = 628.0 nM 6.2 in vitro kinase inhibition assay: Inhibitory activity can be determined routinel... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 714.0 nM 6.15 Inhibition of PI3Kalpha (unknown origin) 27559828
Unchecked IC50 = 714.0 nM 6.15 in vitro kinase inhibition assay: Inhibitory activity can be determined routinel... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 714.0 nM 6.15 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 714.0 nM 6.15 Inhibition of PI3K p110alpha (unknown origin) 23410005
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1170.0 nM 5.93 Inhibition of PI3K p110gamma (unknown origin) 23410005
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1170.0 nM 5.93 Inhibition of PI3Kgamma (unknown origin) 27559828
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1170.0 nM 5.93 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1170.0 nM 5.93 in vitro kinase inhibition assay: Inhibitory activity can be determined routinel... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1750.0 nM 5.76 Inhibition of PI3K p110beta (unknown origin) 23410005
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1750.0 nM 5.76 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 1750.0 nM 5.76 in vitro kinase inhibition assay: Inhibitory activity can be determined routinel... -

Literature References

PubMed DOI Target Context # Activities
23410005 10.1021/jm301522m Unchecked 7
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
27559828 10.1021/acs.jmedchem.6b00438 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
27559828 10.1021/acs.jmedchem.6b00438 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
27559828 10.1021/acs.jmedchem.6b00438 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine