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Compound Detail

CHEMBL5078681

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

Basic Information

ChEMBL ID CHEMBL5078681
Phase Preclinical
Structure Type MOL
InChI Key DTTGBWQUOGWGMZ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
1.43
ALogP
10
HBA
1
HBD
101.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25F2N7O3
MW 449.46
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.59

Activity Summary

IC50 4 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 8.29 8.29 5.1 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.05 8.05 8.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.51 7.51 30.7 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.87 6.87 136.0 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 = 5.1 nM 8.29 Inhibition of human PI3Kalpha by TR-FRET based Adapta assay 34802837
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 8.9 nM 8.05 Inhibition of human PI3Kdelta by TR-FRET based Adapta assay 34802837
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 30.7 nM 7.51 Inhibition of human PI3Kgamma by TR-FRET based Adapta assay 34802837
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 136.0 nM 6.87 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