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Compound Detail

CHEMBL3403669

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CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(NCCO)c1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3403669
Phase Preclinical
Structure Type MOL
InChI Key CLPVNBHEDIICDK-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
3.86
ALogP
8
HBA
4
HBD
132.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22FN7O
MW 443.49
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.05

Activity Summary

IC50 5 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 9.4 8.955 0.4 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.92 6.92 120.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.34 6.34 460.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.92 5.92 1200.0 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 = 0.4 nM 9.4 Inhibition of PI3Kdelta (unknown origin) by biochemical Alphascreen assay 25666823
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 3.1 nM 8.51 Inhibition of PI3Kdelta (unknown origin) assessed as inhibition of AKT phosphory... 25666823
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 120.0 nM 6.92 Inhibition of PI3Kgamma (unknown origin) by biochemical Alphascreen assay 25666823
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 460.0 nM 6.34 Inhibition of PI3Kbeta (unknown origin) by biochemical Alphascreen assay 25666823
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1200.0 nM 5.92 Inhibition of PI3Kalpha (unknown origin) by biochemical Alphascreen assay 25666823

Literature References

PubMed DOI Target Context # Activities
25666823 10.1016/j.bmcl.2015.01.001 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
25666823 10.1016/j.bmcl.2015.01.001 Nuclear receptor subfamily 1 group I member 2 1
25666823 10.1016/j.bmcl.2015.01.001 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
25666823 10.1016/j.bmcl.2015.01.001 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
25666823 10.1016/j.bmcl.2015.01.001 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine