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Compound Detail

CHEMBL3585588

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COc1ccc(NCc2cccn3c(=O)cc(N4CCOCC4)nc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3585588
Phase Preclinical
Structure Type MOL
InChI Key SHXQZDNABNYGBX-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
2.15
ALogP
7
HBA
1
HBD
68.1
PSA (Ų)
0.75
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 C20H22N4O3
MW 366.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.75

Activity Summary

IC50 5 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.62 6.62 240.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.47 5.745 340.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.46 6.46 350.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.68 5.68 2100.0 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 = 240.0 nM 6.62 Inhibition of N-terminal His-tagged human p110delta expressed in Sf9 cells co-ex... 25890698
NON-PROTEIN TARGET IC50 = 340.0 nM 6.47 Inhibition of cell proliferation of human NZB5 cells containing wild-type p110al... 25890698
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 350.0 nM 6.46 Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-ex... 25890698
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 2100.0 nM 5.68 Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-exp... 25890698
NON-PROTEIN TARGET IC50 = 9600.0 nM 5.02 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