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Compound Detail

CHEMBL3643409

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CCC(=O)N1CC[C@H](Oc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3643409
Phase Preclinical
Structure Type MOL
InChI Key ZADGOAAFZDRNIQ-AWEZNQCLSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

451.4
MW (Da)
2.85
ALogP
7
HBA
0
HBD
80.7
PSA (Ų)
0.69
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 C21H24F3N5O3
MW 451.45
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.42

Activity Summary

IC50 11 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.64 7.345 23.0 4
Unchecked
CHEMBL612545
 IC50 7.33 7.33 47.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.58 6.09 262.0 4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.77 5.64 1710.0 2

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 = 23.0 nM 7.64 Inhibition of PI3Kdelta (unknown origin) using phosphatidyl inositol as substrat... 30755348
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 27.0 nM 7.57 Inhibition of PI3Kdelta (unknown origin) using phosphatidyl inositol as substrat... 28947947
Unchecked IC50 = 47.0 nM 7.33 Inhibition of PI3K in rat Rat-1 cells assessed as decrease in AKT 1/2 phosphoryl... 30755348
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 51.0 nM 7.29 Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 131.0 nM 6.88 Inhibition of recombinant human myristoylated PI3Kdelta catalytic domain express... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 262.0 nM 6.58 Inhibition of PI3Kalpha (unknown origin) using phosphatidyl inositol as substrat... 30755348
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 791.0 nM 6.1 Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 792.0 nM 6.1 Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1710.0 nM 5.77 Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol/... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2600.0 nM 5.58 Inhibition of recombinant human myristoylated PI3Kalpha catalytic domain express... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 3110.0 nM 5.51 Inhibition of recombinant human myristoylated PI3Kbeta catalytic domain expresse... 28947947

Literature References

PubMed DOI Target Context # Activities
28947947 10.1021/acsmedchemlett.7b00293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 3
28947947 10.1021/acsmedchemlett.7b00293 No relevant target 3
28947947 10.1021/acsmedchemlett.7b00293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
28947947 10.1021/acsmedchemlett.7b00293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
28947947 10.1021/acsmedchemlett.7b00293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
28947947 10.1021/acsmedchemlett.7b00293 Unchecked 1
28947947 10.1021/acsmedchemlett.7b00293 ADMET 1
30755348 10.1016/j.bmc.2019.02.001 Unchecked 1
30755348 10.1016/j.bmc.2019.02.001 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
30755348 10.1016/j.bmc.2019.02.001 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine