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

CHEMBL1911119

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
COc1cc(N(C)C)cc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1911119
Phase Preclinical
Structure Type MOL
InChI Key AAJJPPFJEBWFIA-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

490.5
MW (Da)
1.90
ALogP
11
HBA
0
HBD
93.9
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28F2N8O3
MW 490.52
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.00

Activity Summary

IC50 5 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.17 8.17 6.8 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL2499
 IC50 8.1 8.1 8.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.73 7.73 18.5 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.89 6.855 130.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6.8 nM 8.17 Inhibition of bovine recombinant PI3K p110delta expressed in Sf21 insect cells u... 21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 8.0 nM 8.1 Inhibition of mouse recombinant PI3K p110alpha expressed in Sf21 insect cells us... 21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 18.5 nM 7.73 Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells usi... 21882832
NON-PROTEIN TARGET IC50 = 130.0 nM 6.89 Antiproliferative activity against human NZB5 cells expressing wild type p110alp... 21882832
NON-PROTEIN TARGET IC50 = 150.0 nM 6.82 Antiproliferative activity against human NZOV9 cells expressing p110alpha kinase... 21882832

Literature References

PubMed DOI Target Context # Activities
21882832 10.1021/jm200688y NON-PROTEIN TARGET 2
21882832 10.1021/jm200688y Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
21882832 10.1021/jm200688y Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
21882832 10.1021/jm200688y Unchecked 1

Data from ChEMBL 36 via Core Engine