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Compound Detail

CHEMBL1910999

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

Basic Information

ChEMBL ID CHEMBL1910999
Phase Preclinical
Structure Type MOL
InChI Key HQXHYGAANFLAOZ-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

447.4
MW (Da)
1.83
ALogP
10
HBA
0
HBD
90.7
PSA (Ų)
0.58
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 C20H23F2N7O3
MW 447.45
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.04

Activity Summary

IC50 9 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL2499
 IC50 8.57 8.57 2.7 1
Unchecked
CHEMBL612545
 IC50 8.41 8.41 3.9 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.0 7.65 10.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.6 7.6 25.0 1
Molecular identity unknown
CHEMBL612546
 IC50 7.6 7.515 25.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.55 7.405 28.0 2

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 = 2.7 nM 8.57 Inhibition of mouse recombinant PI3K p110alpha expressed in Sf21 insect cells us... 21882832
Unchecked IC50 = 3.9 nM 8.41 Inhibition of bovine recombinant PI3K p110delta expressed in Sf21 insect cells u... 21882832
NON-PROTEIN TARGET IC50 = 10.0 nM 8.0 Antiproliferative activity against human NZOV9 cells expressing p110alpha kinase... 21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 25.0 nM 7.6 Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells usi... 21882832
Molecular identity unknown IC50 = 25.0 nM 7.6 Inhibition of PIK3CA H1047R mutant-mediated cell signaling in human HCT116 cells... 21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 28.0 nM 7.55 Inhibition of PIK3CA-mediated cell signaling in PTEN-deficient human U87MG cells... 21882832
Molecular identity unknown IC50 = 37.0 nM 7.43 Inhibition of PIK3CA H1047R mutant-mediated cell signaling in human HCT116 cells... 21882832
NON-PROTEIN TARGET IC50 = 50.0 nM 7.3 Antiproliferative activity against human NZB5 cells expressing wild type p110alp... 21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 55.0 nM 7.26 Inhibition of PIK3CA-mediated cell signaling in PTEN-deficient human U87MG cells... 21882832

Literature References

PubMed DOI Target Context # Activities
21882832 10.1021/jm200688y Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 3
21882832 10.1021/jm200688y NON-PROTEIN TARGET 2
21882832 10.1021/jm200688y Molecular identity unknown 2
21882832 10.1021/jm200688y Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
21882832 10.1021/jm200688y Unchecked 1
21882832 10.1021/jm200688y No relevant target 1

Data from ChEMBL 36 via Core Engine