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Compound Detail

CHEMBL4071877

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CC1(C)OCCN(c2cc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)ccc2C#N)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071877
Phase Preclinical
Structure Type MOL
InChI Key NXAAKHCPTDKXEA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

510.5
MW (Da)
3.42
ALogP
9
HBA
1
HBD
127.4
PSA (Ų)
0.45
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21F3N8O2
MW 510.48
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.27

Activity Summary

IC50 3 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.33 8.33 4.7 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.03 8.03 9.4 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.96 5.96 1100.0 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 gamma isoform IC50 = 4.7 nM 8.33 Inhibition of PI3Kgamma (unknown origin) after 60 mins using fluorescein-labeled... 28209465
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 9.4 nM 8.03 Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled... 28209465
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1100.0 nM 5.96 Inhibition of PI3Kalpha (unknown origin) after 60 mins using fluorescein-labeled... 28209465

Literature References

PubMed DOI Target Context # Activities
28209465 10.1016/j.bmcl.2017.01.077 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
28209465 10.1016/j.bmcl.2017.01.077 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
28209465 10.1016/j.bmcl.2017.01.077 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
28209465 10.1016/j.bmcl.2017.01.077 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1

Data from ChEMBL 36 via Core Engine