Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2089108

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCc1nc(=O)c2sc(N3CCOCC3)nc2n1Cc1cccc(C(F)(F)F)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2089108
Phase Preclinical
Structure Type MOL
InChI Key KOXJQSYGFJCMKS-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
3.63
ALogP
7
HBA
0
HBD
60.2
PSA (Ų)
0.62
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 C20H21F3N4O2S
MW 438.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.88

Activity Summary

IC50 3 meas. best 9.3
EC50 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 9.3 9.3 0.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.89 7.89 13.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 EC50 7.8 7.8 16.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.89 5.89 1300.0 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 = 0.5 nM 9.3 Inhibition of PI3K beta by continuous TR-FRET assay 24900504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 13.0 nM 7.89 Inhibition of PI3K delta by continuous TR-FRET assay 24900504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform EC50 = 16.0 nM 7.8 Inhibition of PI3K beta in human PTEN-deficient MDA-MB-468 cells assessed as inh... 24900504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1300.0 nM 5.89 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