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Compound Detail

CHEMBL4164149

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COc1ccc(N2CCc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3C2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4164149
Phase Preclinical
Structure Type MOL
InChI Key OIOYVDSYQKIHGM-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
2.41
ALogP
7
HBA
0
HBD
91.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N6O3
MW 472.55
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.55

Activity Summary

IC50 3 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.19 6.385 65.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.16 5.16 6940.0 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 = 65.0 nM 7.19 Inhibition of PI3Kdelta (unknown origin) using phosphatidyl inositol as substrat... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 2630.0 nM 5.58 Inhibition of recombinant human myristoylated PI3Kdelta catalytic domain express... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 6940.0 nM 5.16 Inhibition of recombinant PI3Kalpha (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