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Compound Detail

CHEMBL2323114

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COc1ccc2nc(C(F)F)n(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323114
Phase Preclinical
Structure Type MOL
InChI Key JPFCWDRTNCFWON-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

447.4
MW (Da)
1.83
ALogP
10
HBA
0
HBD
90.7
PSA (Ų)
0.58
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 C20H23F2N7O3
MW 447.45
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.13

Activity Summary

IC50 3 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.96 6.96 110.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.67 6.67 214.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.43 6.43 375.0 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 = 110.0 nM 6.96 Inhibition of PI3Kdelta (unknown origin) expressed in SF21 cells using phosphati... 23265896
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 214.0 nM 6.67 Inhibition of PI3Kbeta (unknown origin) expressed in SF21 cells using phosphatid... 23265896
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 375.0 nM 6.43 Inhibition of PI3Kalpha (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