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Compound Detail

CHEMBL2089116

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COc1nc(=O)c2sc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2089116
Phase Preclinical
Structure Type MOL
InChI Key NIOGVABEDZLBHH-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

406.9
MW (Da)
2.71
ALogP
8
HBA
0
HBD
69.5
PSA (Ų)
0.66
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 C18H19ClN4O3S
MW 406.90
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.75

Activity Summary

IC50 4 meas. best 9.52
EC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 9.52 9.52 0.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 EC50 8.22 8.22 6.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.0 8.0 10.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.4 6.4 400.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.8 5.8 1600.0 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 = 0.3 nM 9.52 Inhibition of PI3K beta by continuous TR-FRET assay 24900504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform EC50 = 6.0 nM 8.22 Inhibition of PI3K beta in human PTEN-deficient MDA-MB-468 cells assessed as inh... 24900504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 10.0 nM 8.0 Inhibition of PI3K delta by continuous TR-FRET assay 24900504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 400.0 nM 6.4 Inhibition of PI3K gamma by continuous TR-FRET assay 24900504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1600.0 nM 5.8 Inhibition of PI3K alpha by continuous TR-FRET assay 24900504

Literature References

PubMed DOI Target Context # Activities
24900504 10.1021/ml300045b Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
24900504 10.1021/ml300045b MDA-MB-468 1
24900504 10.1021/ml300045b Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
24900504 10.1021/ml300045b Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
24900504 10.1021/ml300045b Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine