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Compound Detail

CHEMBL2323117

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CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323117
Phase Preclinical
Structure Type MOL
InChI Key OCUOOPBMSRLORM-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
2.01
ALogP
9
HBA
0
HBD
81.4
PSA (Ų)
0.65
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 C21H27N7O2
MW 409.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.07

Activity Summary

IC50 4 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.89 6.89 128.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.38 6.38 419.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.37 6.37 431.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.6 5.6 2530.0 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 = 128.0 nM 6.89 Inhibition of PI3Kdelta (unknown origin) expressed in SF21 cells using phosphati... 23265896
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 419.0 nM 6.38 Inhibition of PI3Kbeta (unknown origin) expressed in SF21 cells using phosphatid... 23265896
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 431.0 nM 6.37 Inhibition of PI3Kalpha (unknown origin) expressed in SF21 cells using phosphati... 23265896
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 2530.0 nM 5.6 Inhibition of PI3Kgamma (unknown origin) expressed in SF21 cells using phosphati... 23265896

Literature References

PubMed DOI Target Context # Activities
23265896 10.1016/j.bmcl.2012.11.076 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
23265896 10.1016/j.bmcl.2012.11.076 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
23265896 10.1016/j.bmcl.2012.11.076 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
23265896 10.1016/j.bmcl.2012.11.076 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine