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Compound Detail

CHEMBL3585592

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Cc1ccc(OCc2cccn3c(=O)cc(N4CCOCC4)nc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3585592
Phase Preclinical
Structure Type MOL
InChI Key DIADOXZLFMRHTN-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
2.42
ALogP
6
HBA
0
HBD
56.1
PSA (Ų)
0.72
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 C20H21N3O3
MW 351.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.71

Activity Summary

IC50 5 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.26 6.26 550.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.0 6.0 1000.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.6 5.6 2500.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.09 4.99 8200.0 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 = 550.0 nM 6.26 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 = 1000.0 nM 6.0 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 = 2500.0 nM 5.6 Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-ex... 25890698
NON-PROTEIN TARGET IC50 = 8200.0 nM 5.09 Inhibition of cell proliferation of human NZOV9 cells containing wild-type p53 p... 25890698
NON-PROTEIN TARGET IC50 = 13000.0 nM 4.89 Inhibition of cell proliferation of human NZB5 cells containing wild-type p110al... 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