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Compound Detail

CHEMBL3585622

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O=C(Nc1cccn2c(=O)cc(N3CCOCC3)nc12)Oc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3585622
Phase Preclinical
Structure Type MOL
InChI Key GQMNCXQGHDCZDN-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
2.14
ALogP
7
HBA
1
HBD
85.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N4O4
MW 366.38
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.77

Activity Summary

IC50 5 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.75 5.75 1800.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.6 5.38 2500.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.05 5.05 9000.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.04 5.04 9100.0 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 = 1800.0 nM 5.75 Inhibition of N-terminal His-tagged human p110delta expressed in Sf9 cells co-ex... 25890698
NON-PROTEIN TARGET IC50 = 2500.0 nM 5.6 Inhibition of cell proliferation of human NZOV9 cells containing wild-type p53 p... 25890698
NON-PROTEIN TARGET IC50 = 7000.0 nM 5.16 Inhibition of cell proliferation of human NZB5 cells containing wild-type p110al... 25890698
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 9000.0 nM 5.05 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 = 9100.0 nM 5.04 Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-exp... 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