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Compound Detail

CHEMBL3643414

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

Basic Information

ChEMBL ID CHEMBL3643414
Phase Preclinical
Structure Type MOL
InChI Key PTFKBGVXOIXYQD-INIZCTEOSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

506.5
MW (Da)
2.90
ALogP
8
HBA
1
HBD
92.7
PSA (Ų)
0.66
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 C24H29F3N6O3
MW 506.53
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -1.46

Activity Summary

IC50 11 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.4 7.9433 4.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL2216745
 IC50 7.82 7.82 15.0 1
Unchecked
CHEMBL612545
 IC50 7.8 7.8 16.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.37 6.8 43.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.52 5.96 300.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.97 5.97 1060.0 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 = 4.0 nM 8.4 Inhibition of PI3Kdelta (unknown origin) using phosphatidyl inositol as substrat... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 7.0 nM 8.15 Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 15.0 nM 7.82 Inhibition of PI3Kdelta in Balb/c mouse splenocytes assessed as reduction in ant... 28947947
Unchecked IC50 = 16.0 nM 7.8 Inhibition of PI3Kdelta in 50% rat blood assessed as reduction in anti-IgM stimu... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 43.0 nM 7.37 Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 44.0 nM 7.36 Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 53.0 nM 7.28 Inhibition of recombinant human myristoylated PI3Kdelta catalytic domain express... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 300.0 nM 6.52 Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol/... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1060.0 nM 5.97 Inhibition of PI3Kgamma (unknown origin) using phosphatidyl inositol as substrat... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2150.0 nM 5.67 Inhibition of recombinant human myristoylated PI3Kalpha catalytic domain express... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 3990.0 nM 5.4 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