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Compound Detail

CHEMBL1909655

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CCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1909655
Phase Preclinical
Structure Type MOL
InChI Key DQTXTMOGBROIGO-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

475.5
MW (Da)
2.61
ALogP
10
HBA
0
HBD
90.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27F2N7O3
MW 475.50
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.11

Activity Summary

IC50 5 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL2499
 IC50 7.8 7.8 16.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.3 7.23 50.0 2
Unchecked
CHEMBL612545
 IC50 7.02 7.02 95.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.29 6.29 518.0 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 = 16.0 nM 7.8 Inhibition of mouse recombinant PI3K p110alpha expressed in Sf21 insect cells us... 21882832
NON-PROTEIN TARGET IC50 = 50.0 nM 7.3 Antiproliferative activity against human NZOV9 cells expressing p110alpha kinase... 21882832
NON-PROTEIN TARGET IC50 = 70.0 nM 7.16 Antiproliferative activity against human NZB5 cells expressing wild type p110alp... 21882832
Unchecked IC50 = 95.0 nM 7.02 Inhibition of bovine recombinant PI3K p110delta expressed in Sf21 insect cells u... 21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 518.0 nM 6.29 Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells usi... 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