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Compound Detail

CHEMBL3589372

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CC(c1nc2c(c(=O)[nH]1)C1CCCN1C(=S)N2c1ccccc1)N1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3589372
Phase Preclinical
Structure Type MOL
InChI Key VGCHBALGMBKBRR-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
2.74
ALogP
5
HBA
1
HBD
64.7
PSA (Ų)
0.78
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 C21H25N5O2S
MW 411.53
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.29

Activity Summary

IC50 7 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL2498
 IC50 10.0 10.0 0.1 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.25 7.25 56.0 1
HeLa
CHEMBL399
 IC50 6.68 6.68 210.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.5 6.5 320.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.87 5.87 1340.0 1
SK-OV-3
CHEMBL614925
 IC50 5.87 5.87 1340.0 1
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta
CHEMBL5554
 IC50 5.03 5.03 9450.0 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 alpha isoform IC50 = 0.1 nM 10.0 Inhibition of GST-tagged bovine p110alpha expressed in Sf9/Baculovirus system us... 26037808
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 56.0 nM 7.25 Inhibition of GST-tagged human p110beta expressed in Sf9/Baculovirus system usin... 26037808
HeLa IC50 = 210.0 nM 6.68 Cytotoxic activity against human HeLa cells over-expressing PI3K p110alpha incub... 26037808
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 320.0 nM 6.5 Inhibition of GST-tagged p110delta (unknown origin) expressed in Sf9/Baculovirus... 26037808
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1340.0 nM 5.87 Inhibition of His-tagged p110gamma (unknown origin) expressed in Sf9/Baculovirus... 26037808
SK-OV-3 IC50 = 1340.0 nM 5.87 Cytotoxic activity against human SKOV3 cells expressing PIK3CA mutant incubated ... 26037808
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta IC50 = 9450.0 nM 5.03 Inhibition of Glu-tagged PI3KC2beta (unknown origin) expressed in Sf9/Baculoviru... 26037808

Literature References

PubMed DOI Target Context # Activities
26037808 10.1016/j.ejmech.2015.05.036 Unchecked 4
26037808 10.1016/j.ejmech.2015.05.036 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
26037808 10.1016/j.ejmech.2015.05.036 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
26037808 10.1016/j.ejmech.2015.05.036 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
26037808 10.1016/j.ejmech.2015.05.036 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
26037808 10.1016/j.ejmech.2015.05.036 Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta 1
26037808 10.1016/j.ejmech.2015.05.036 HeLa 1
26037808 10.1016/j.ejmech.2015.05.036 SK-OV-3 1

Data from ChEMBL 36 via Core Engine