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Compound Detail

CHEMBL1910998

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Oc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1910998
Phase Preclinical
Structure Type MOL
InChI Key WFRUFWRKGZIARP-UHFFFAOYSA-N
8
Targets
15
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names

Molecular Properties

433.4
MW (Da)
1.53
ALogP
10
HBA
1
HBD
101.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21F2N7O3
MW 433.42
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.90

Activity Summary

IC50 15 meas. best 9.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 9.92 9.142 0.1 5
Molecular identity unknown
CHEMBL612546
 IC50 9.74 8.91 0.2 2
Unchecked
CHEMBL612545
 IC50 9.57 9.57 0.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 9.19 9.19 0.7 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 9.17 8.815 0.7 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL2499
 IC50 9.05 9.05 0.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.22 8.22 6.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.0 7.76 10.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 448.16 ng.hr.mL-1 Mus musculus
Cmax 628.0 nM Mus musculus
T1/2 1.55 hr Mus musculus
Tmax 0.25 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 = 0.12 nM 9.92 Inhibition of human PI3K p110alpha helical domain E545K mutant after 2 hrs by HT... 21882832
Molecular identity unknown IC50 = 0.18 nM 9.74 Inhibition of PIK3CA H1047R mutant-mediated cell signaling in human HCT116 cells... 21882832
Unchecked IC50 = 0.27 nM 9.57 Inhibition of bovine recombinant PI3K p110delta expressed in Sf21 insect cells u... 21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 0.53 nM 9.28 Inhibition of human His-tagged PI3K p110alpha after 2 hrs by HTRF assay 21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 0.65 nM 9.19 Inhibition of human His-tagged PI3K p110delta after 2 hrs by HTRF assay 21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 0.68 nM 9.17 Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells usi... 21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 0.83 nM 9.08 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 = 0.9 nM 9.05 Inhibition of mouse recombinant PI3K p110alpha expressed in Sf21 insect cells us... 21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1.3 nM 8.89 Inhibition of PIK3CA-mediated cell signaling in PTEN-deficient human U87MG cells... 21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2.9 nM 8.54 Inhibition of PIK3CA-mediated cell signaling in PTEN-deficient human U87MG cells... 21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 3.5 nM 8.46 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 = 6.0 nM 8.22 Inhibition of human His-tagged PI3K p110gamma after 2 hrs by HTRF assay 21882832
Molecular identity unknown IC50 = 8.3 nM 8.08 Inhibition of PIK3CA H1047R mutant-mediated cell signaling in human HCT116 cells... 21882832
NON-PROTEIN TARGET IC50 = 10.0 nM 8.0 Antiproliferative activity against human NZOV9 cells expressing p110alpha kinase... 21882832
NON-PROTEIN TARGET IC50 = 30.0 nM 7.52 Antiproliferative activity against human NZB5 cells expressing wild type p110alp... 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 4
21882832 10.1021/jm200688y Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
21882832 10.1021/jm200688y NON-PROTEIN TARGET 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
21882832 10.1021/jm200688y No relevant target 1

Data from ChEMBL 36 via Core Engine