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Compound Detail

CHEMBL4171158

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CCC(=O)N1CC[C@H](Oc2ncnc3c2CN(c2ccc(OC)nc2)CC3)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4171158
Phase Preclinical
Structure Type MOL
InChI Key SAUGHQPXXQTNJR-HNNXBMFYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
1.83
ALogP
7
HBA
0
HBD
80.7
PSA (Ų)
0.78
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 C20H25N5O3
MW 383.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.73

Activity Summary

IC50 4 meas. best 6.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.88 6.075 132.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.18 5.18 6660.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.05 5.05 8940.0 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 = 132.0 nM 6.88 Inhibition of PI3Kdelta (unknown origin) using phosphatidyl inositol as substrat... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 5390.0 nM 5.27 Inhibition of recombinant human myristoylated PI3Kdelta catalytic domain express... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 6660.0 nM 5.18 Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 8940.0 nM 5.05 Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol/... 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