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Compound Detail

CHEMBL5087654

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

Basic Information

ChEMBL ID CHEMBL5087654
Phase Preclinical
Structure Type MOL
InChI Key DUFOKEKRNQSOSS-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

435.4
MW (Da)
0.78
ALogP
10
HBA
2
HBD
112.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23F2N7O3
MW 435.44
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.48

Activity Summary

IC50 4 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 8.43 8.43 3.7 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.0 8.0 9.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.84 7.84 14.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.13 7.13 74.0 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 alpha isoform IC50 = 3.7 nM 8.43 Inhibition of human PI3Kalpha by TR-FRET based Adapta assay 34802837
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 9.9 nM 8.0 Inhibition of human PI3Kdelta by TR-FRET based Adapta assay 34802837
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 14.6 nM 7.84 Inhibition of human PI3Kgamma by TR-FRET based Adapta assay 34802837
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 74.0 nM 7.13 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