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Compound Detail

CHEMBL3585590

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O=c1cc(N2CCOCC2)nc2c(CSc3ccccc3)cccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3585590
Phase Preclinical
Structure Type MOL
InChI Key LYNMSNVSHNPELF-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
2.82
ALogP
6
HBA
0
HBD
46.8
PSA (Ų)
0.68
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 C19H19N3O2S
MW 353.45
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.88

Activity Summary

IC50 5 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.24 6.24 570.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.24 6.24 570.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.82 5.82 1500.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.2 5.155 6300.0 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 beta isoform IC50 = 570.0 nM 6.24 Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-exp... 25890698
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 570.0 nM 6.24 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 = 1500.0 nM 5.82 Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-ex... 25890698
NON-PROTEIN TARGET IC50 = 6300.0 nM 5.2 Inhibition of cell proliferation of human NZOV9 cells containing wild-type p53 p... 25890698
NON-PROTEIN TARGET IC50 = 7800.0 nM 5.11 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