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Compound Detail

CHEMBL3585593

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COc1ccc(OCc2cccn3c(=O)cc(N4CCOCC4)nc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3585593
Phase Preclinical
Structure Type MOL
InChI Key QJNINNARQWUXAI-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
2.12
ALogP
7
HBA
0
HBD
65.3
PSA (Ų)
0.69
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 C20H21N3O4
MW 367.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.52

Activity Summary

IC50 5 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.34 6.34 460.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.85 5.85 1400.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.8 5.8 1600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.89 4.87 13000.0 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 = 460.0 nM 6.34 Inhibition of N-terminal His-tagged human p110delta expressed in Sf9 cells co-ex... 25890698
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1400.0 nM 5.85 Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-exp... 25890698
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1600.0 nM 5.8 Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-ex... 25890698
NON-PROTEIN TARGET IC50 = 13000.0 nM 4.89 Inhibition of cell proliferation of human NZB5 cells containing wild-type p110al... 25890698
NON-PROTEIN TARGET IC50 = 14000.0 nM 4.85 Inhibition of cell proliferation of human NZOV9 cells containing wild-type p53 p... 25890698

Literature References

PubMed DOI Target Context # Activities
25890698 10.1016/j.bmc.2015.03.073 NON-PROTEIN TARGET 2
25890698 10.1016/j.bmc.2015.03.073 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
25890698 10.1016/j.bmc.2015.03.073 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
25890698 10.1016/j.bmc.2015.03.073 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
25890698 10.1016/j.bmc.2015.03.073 Unchecked 1

Data from ChEMBL 36 via Core Engine