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Compound Detail

CHEMBL3969716

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COc1ccc(-c2ccc3ncnc(O[C@H]4CCN(C(C)=O)C4)c3c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3969716
Phase Preclinical
Structure Type MOL
InChI Key XMWNQYUMDITPFO-KRWDZBQOSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
3.31
ALogP
6
HBA
0
HBD
73.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N3O4
MW 393.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.82

Activity Summary

IC50 7 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.8 7.445 16.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.9 6.79 126.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.71 6.71 194.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.52 6.455 304.0 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 = 16.0 nM 7.8 Inhibition of PI3K-delta (unknown origin) by KinaseGlo assay 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 82.0 nM 7.09 Inhibition of myristoylated PI3K-delta (unknown origin) overexpressed in Rat1 ce... 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 126.0 nM 6.9 Inhibition of PI3K-alpha (unknown origin) by KinaseGlo assay 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 194.0 nM 6.71 Inhibition of PI3K-gamma (unknown origin) by KinaseGlo assay 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 210.0 nM 6.68 Inhibition of myristoylated PI3K-alpha (unknown origin) overexpressed in Rat1 ce... 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 304.0 nM 6.52 Inhibition of PI3K-beta (unknown origin) by KinaseGlo assay 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 407.0 nM 6.39 Inhibition of myristoylated PI3K-beta (unknown origin) overexpressed in Rat1 cel... 27816514

Literature References

PubMed DOI Target Context # Activities
27816514 10.1016/j.bmcl.2016.10.069 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 4
27816514 10.1016/j.bmcl.2016.10.069 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
27816514 10.1016/j.bmcl.2016.10.069 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
27816514 10.1016/j.bmcl.2016.10.069 No relevant target 2
27816514 10.1016/j.bmcl.2016.10.069 Unchecked 2
27816514 10.1016/j.bmcl.2016.10.069 ADMET 1
27816514 10.1016/j.bmcl.2016.10.069 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine