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Compound Detail

CHEMBL5077891

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NOCCOCCOCCOCCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5077891
Phase Preclinical
Structure Type MOL
InChI Key ZNVPUJRXUHDWHM-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

538.6
MW (Da)
1.34
ALogP
13
HBA
2
HBD
143.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32F2N8O5
MW 538.56
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.38

Activity Summary

IC50 4 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.9 7.9 12.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.05 7.05 89.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.3 6.3 502.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.73 5.73 1867.0 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 = 12.6 nM 7.9 Inhibition of human PI3Kdelta by TR-FRET based Adapta assay 34802837
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 89.3 nM 7.05 Inhibition of human PI3Kalpha by TR-FRET based Adapta assay 34802837
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 502.0 nM 6.3 Inhibition of human PI3Kgamma by TR-FRET based Adapta assay 34802837
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1867.0 nM 5.73 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