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Compound Detail

CHEMBL5093356

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NOCCOCCOCCOCCN(CCO)c1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5093356
Phase Preclinical
Structure Type MOL
InChI Key WBUJXSQNOORSEW-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

582.6
MW (Da)
0.72
ALogP
14
HBA
2
HBD
155.4
PSA (Ų)
0.16
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H36F2N8O6
MW 582.61
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -1.21

Activity Summary

IC50 4 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.07 8.07 8.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.96 7.96 10.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.86 6.86 137.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.96 5.96 1085.0 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 = 8.6 nM 8.07 Inhibition of human PI3Kdelta by TR-FRET based Adapta assay 34802837
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 10.9 nM 7.96 Inhibition of human PI3Kalpha by TR-FRET based Adapta assay 34802837
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 137.0 nM 6.86 Inhibition of human PI3Kgamma by TR-FRET based Adapta assay 34802837
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1085.0 nM 5.96 Inhibition of human PI3Kbeta by TR-FRET based Adapta assay 34802837

Literature References

PubMed DOI Target Context # Activities
34802837 10.1016/j.ejmech.2021.113996 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
34802837 10.1016/j.ejmech.2021.113996 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
34802837 10.1016/j.ejmech.2021.113996 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
34802837 10.1016/j.ejmech.2021.113996 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine