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Compound Detail

CHEMBL3218574

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Cc1cc(NCc2ccccc2C)c2nc(N3CCOCC3)cc(=O)n2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3218574
Phase Preclinical
Structure Type MOL
InChI Key GJEIGDFMFRYVLI-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
2.76
ALogP
6
HBA
1
HBD
58.9
PSA (Ų)
0.77
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 C21H24N4O2
MW 364.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.80

Activity Summary

IC50 9 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.7 7.33 20.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.85 6.455 140.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.19 6.075 640.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.82 5.56 1500.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 4.0 4.0 100000.0 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 beta isoform IC50 = 20.0 nM 7.7 Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-exp... 25890698
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 110.0 nM 6.96 Inhibition of PI3Kbeta (unknown origin) -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 140.0 nM 6.85 Inhibition of N-terminal His-tagged human p110delta expressed in Sf9 cells co-ex... 25890698
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 640.0 nM 6.19 Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-ex... 25890698
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 870.0 nM 6.06 Inhibition of PI3Kdelta (unknown origin) -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1100.0 nM 5.96 Inhibition of PI3Kalpha (unknown origin) -
NON-PROTEIN TARGET IC50 = 1500.0 nM 5.82 Inhibition of cell proliferation of human NZB5 cells containing wild-type p110al... 25890698
NON-PROTEIN TARGET IC50 = 5000.0 nM 5.3 Inhibition of cell proliferation of human NZOV9 cells containing wild-type p53 p... 25890698
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 100000.0 nM 4.0 Inhibition of PI3Kgamma (unknown origin) -

Literature References

PubMed DOI Target Context # Activities
25890698 10.1016/j.bmc.2015.03.073 NON-PROTEIN TARGET 2
- 10.1039/C2MD20044A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
- 10.1039/C2MD20044A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
- 10.1039/C2MD20044A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
- 10.1039/C2MD20044A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
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