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Compound Detail

CHEMBL3403675

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C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(N2CC(O)C2)c1-c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3403675
Phase Preclinical
Structure Type MOL
InChI Key YNAOPYZDLMBFOU-ZDUSSCGKSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
3.03
ALogP
9
HBA
3
HBD
136.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21FN8O
MW 456.49
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.14

Activity Summary

IC50 5 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.85 8.3 1.4 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.55 6.55 280.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.29 6.29 510.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.92 5.92 1210.0 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 = 1.4 nM 8.85 Inhibition of PI3Kdelta (unknown origin) assessed as inhibition of AKT phosphory... 25666823
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 18.0 nM 7.75 Inhibition of PI3Kdelta (unknown origin) by biochemical Alphascreen assay 25666823
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 280.0 nM 6.55 Inhibition of PI3Kbeta (unknown origin) by biochemical Alphascreen assay 25666823
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 510.0 nM 6.29 Inhibition of PI3Kgamma (unknown origin) by biochemical Alphascreen assay 25666823
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1210.0 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 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
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

Data from ChEMBL 36 via Core Engine