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Compound Detail

CHEMBL2089120

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Cc1c(Cl)cccc1Cn1c(N)nc(=O)c2sc(N3CCOCC3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2089120
Phase Preclinical
Structure Type MOL
InChI Key CKHPFLCGVWVXKU-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

391.9
MW (Da)
2.28
ALogP
8
HBA
1
HBD
86.3
PSA (Ų)
0.74
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 C17H18ClN5O2S
MW 391.88
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.83

Activity Summary

IC50 4 meas. best 9.7
EC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 9.7 9.7 0.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.52 8.52 3.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 EC50 8.52 8.52 3.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.6 6.6 250.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.3 6.3 500.0 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 = 0.2 nM 9.7 Inhibition of PI3K beta by continuous TR-FRET assay 24900504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform EC50 = 3.0 nM 8.52 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 = 3.0 nM 8.52 Inhibition of PI3K delta by continuous TR-FRET assay 24900504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 250.0 nM 6.6 Inhibition of PI3K alpha by continuous TR-FRET assay 24900504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 500.0 nM 6.3 Inhibition of PI3K gamma 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