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Compound Detail

CHEMBL3643407

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COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3643407
Phase Preclinical
Structure Type MOL
InChI Key VKHGYVPRHIWYCB-KRWDZBQOSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

507.5
MW (Da)
2.87
ALogP
8
HBA
0
HBD
89.9
PSA (Ų)
0.61
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28F3N5O4
MW 507.51
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -1.33

Activity Summary

IC50 10 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.92 7.6333 12.0 3
Unchecked
CHEMBL612545
 IC50 7.24 7.24 58.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL2216745
 IC50 7.08 7.08 84.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.23 5.97 589.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.88 5.665 1330.0 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 = 12.0 nM 7.92 Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 28.0 nM 7.55 Inhibition of PI3Kdelta (unknown origin) using phosphatidyl inositol as substrat... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 37.0 nM 7.43 Inhibition of recombinant human myristoylated PI3Kdelta catalytic domain express... 28947947
Unchecked IC50 = 58.0 nM 7.24 Inhibition of PI3Kdelta in 50% rat blood assessed as reduction in anti-IgM stimu... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 84.0 nM 7.08 Inhibition of PI3Kdelta in Balb/c mouse splenocytes assessed as reduction in ant... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 589.0 nM 6.23 Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 590.0 nM 6.23 Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1330.0 nM 5.88 Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol/... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 3550.0 nM 5.45 Inhibition of recombinant human myristoylated PI3Kalpha catalytic domain express... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 3580.0 nM 5.45 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

Data from ChEMBL 36 via Core Engine