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Compound Detail

CHEMBL1911123

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COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)cc(N2CCOCC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1911123
Phase Preclinical
Structure Type MOL
InChI Key JSWNWCNNTRZAFX-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
2.43
ALogP
9
HBA
0
HBD
77.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24F2N6O3
MW 446.46
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.24

Activity Summary

IC50 5 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL2499
 IC50 8.29 8.29 5.1 1
Unchecked
CHEMBL612545
 IC50 7.75 7.75 18.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.52 7.37 30.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.46 7.46 35.0 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 = 5.1 nM 8.29 Inhibition of mouse recombinant PI3K p110alpha expressed in Sf21 insect cells us... 21882832
Unchecked IC50 = 18.0 nM 7.75 Inhibition of bovine recombinant PI3K p110delta expressed in Sf21 insect cells u... 21882832
NON-PROTEIN TARGET IC50 = 30.0 nM 7.52 Antiproliferative activity against human NZOV9 cells expressing p110alpha kinase... 21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 35.0 nM 7.46 Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells usi... 21882832
NON-PROTEIN TARGET IC50 = 60.0 nM 7.22 Antiproliferative activity against human NZB5 cells expressing wild type p110alp... 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