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Compound Detail

CHEMBL1911117

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

Basic Information

ChEMBL ID CHEMBL1911117
Phase Preclinical
Structure Type MOL
InChI Key GVCOXBXPKBZDEG-UHFFFAOYSA-N
8
Targets
15
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
1.41
ALogP
11
HBA
1
HBD
116.7
PSA (Ų)
0.56
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24F2N8O3
MW 462.46
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.87

Activity Summary

IC50 15 meas. best 9.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL2499
 IC50 9.66 9.66 0.2 1
Unchecked
CHEMBL612545
 IC50 9.42 9.42 0.4 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 9.02 8.582 0.9 5
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 8.85 8.21 1.4 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.77 8.77 1.7 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.15 7.925 7.0 2
Molecular identity unknown
CHEMBL612546
 IC50 7.92 7.845 12.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.5 7.5 32.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2413.58 ng.hr.mL-1 Mus musculus
Cmax 3452.0 nM Mus musculus
T1/2 1.48 hr Mus musculus
Tmax 0.083 hr Mus musculus

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 = 0.22 nM 9.66 Inhibition of mouse recombinant PI3K p110alpha expressed in Sf21 insect cells us... 21882832
Unchecked IC50 = 0.38 nM 9.42 Inhibition of bovine recombinant PI3K p110delta expressed in Sf21 insect cells u... 21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 0.95 nM 9.02 Inhibition of human His-tagged PI3K p110alpha H1047R mutant after 2 hrs by HTRF ... 21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1.0 nM 9.0 Inhibition of human PI3K p110alpha helical domain E545K mutant after 2 hrs by HT... 21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1.4 nM 8.85 Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells usi... 21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1.7 nM 8.77 Inhibition of human His-tagged PI3K p110delta after 2 hrs by HTRF assay 21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 3.1 nM 8.51 Inhibition of human His-tagged PI3K p110alpha after 2 hrs by HTRF assay 21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 4.8 nM 8.32 Inhibition of PIK3CA-mediated cell signaling in PTEN-deficient human U87MG cells... 21882832
NON-PROTEIN TARGET IC50 = 7.0 nM 8.15 Antiproliferative activity against human NZOV9 cells expressing p110alpha kinase... 21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 8.8 nM 8.06 Inhibition of PIK3CA-mediated cell signaling in PTEN-deficient human U87MG cells... 21882832
Molecular identity unknown IC50 = 12.0 nM 7.92 Inhibition of PIK3CA H1047R mutant-mediated cell signaling in human HCT116 cells... 21882832
Molecular identity unknown IC50 = 17.0 nM 7.77 Inhibition of PIK3CA H1047R mutant-mediated cell signaling in human HCT116 cells... 21882832
NON-PROTEIN TARGET IC50 = 20.0 nM 7.7 Antiproliferative activity against human NZB5 cells expressing wild type p110alp... 21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 27.0 nM 7.57 Inhibition of human His-tagged PI3K p110beta after 2 hrs by HTRF assay 21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 32.0 nM 7.5 Inhibition of human His-tagged PI3K p110gamma after 2 hrs by HTRF assay 21882832

Literature References

PubMed DOI Target Context # Activities
21882832 10.1021/jm200688y Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 6
21882832 10.1021/jm200688y Mus musculus 5
21882832 10.1021/jm200688y NON-PROTEIN TARGET 3
21882832 10.1021/jm200688y Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
21882832 10.1021/jm200688y Molecular identity unknown 2
21882832 10.1021/jm200688y Unchecked 1
21882832 10.1021/jm200688y Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
21882832 10.1021/jm200688y Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine