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Compound Detail

CHEMBL3585589

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Cc1ccc(S(=O)(=O)NCc2cccn3c(=O)cc(N4CCOCC4)nc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3585589
Phase Preclinical
Structure Type MOL
InChI Key NHCWJMOMZJGWEI-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
1.32
ALogP
7
HBA
1
HBD
93.0
PSA (Ų)
0.68
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 C20H22N4O4S
MW 414.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.05

Activity Summary

IC50 4 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.22 6.22 600.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.19 5.19 6500.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.13 5.13 7400.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.75 4.75 18000.0 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 = 600.0 nM 6.22 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 = 6500.0 nM 5.19 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 = 7400.0 nM 5.13 Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-exp... 25890698
NON-PROTEIN TARGET IC50 = 18000.0 nM 4.75 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