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Compound Detail

CHEMBL3643427

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CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C)c2)CC3)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3643427
Phase Preclinical
Structure Type MOL
InChI Key CEVKJROQTHRTGX-HNNXBMFYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
2.17
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.83
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 C21H28N6O2
MW 396.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.58

Activity Summary

IC50 10 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.7 7.3367 20.0 3
Unchecked
CHEMBL612545
 IC50 7.14 7.14 73.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL2216745
 IC50 7.06 7.06 87.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.19 5.8367 651.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.02 5.56 951.0 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 = 20.0 nM 7.7 Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 20.0 nM 7.7 Inhibition of PI3Kdelta (unknown origin) using phosphatidyl inositol as substrat... 28947947
Unchecked IC50 = 73.0 nM 7.14 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 = 87.0 nM 7.06 Inhibition of PI3Kdelta in Balb/c mouse splenocytes assessed as reduction in ant... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 246.0 nM 6.61 Inhibition of recombinant human myristoylated PI3Kdelta catalytic domain express... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 651.0 nM 6.19 Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 651.0 nM 6.19 Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 951.0 nM 6.02 Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol/... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 7410.0 nM 5.13 Inhibition of recombinant human myristoylated PI3Kalpha catalytic domain express... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 7910.0 nM 5.1 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