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Compound Detail

CHEMBL3903747

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CC(=O)NCc1nc2c(-c3cnc[nH]3)cc(N3CCOCC3)nn2c1Cc1cccc(C(F)(F)F)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3903747
Phase Preclinical
Structure Type MOL
InChI Key GLORCTPRDHXJPK-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

513.5
MW (Da)
3.51
ALogP
7
HBA
2
HBD
100.4
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26F3N7O2
MW 513.52
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.32

Activity Summary

IC50 2 meas. best 7.96
Kd 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Kd 8.7 8.7 2.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.96 7.72 11.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Kd 7.23 7.23 59.0 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 beta isoform Kd = 2.0 nM 8.7 Binding affinity to human PI3Kbeta (118 to 1070 residues) expressed in mammalian... 27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 11.0 nM 7.96 Inhibition of PI3Kbeta in human PC3 cells assessed as suppression of AKT phospho... 27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 33.0 nM 7.48 Inhibition of PI3Kbeta in human PC3 cells assessed as suppression of AKT phospho... 27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Kd = 59.0 nM 7.23 Binding affinity to human PI3Kdelta (108 to 1044 residues) expressed in mammalia... 27994725

Literature References

PubMed DOI Target Context # Activities
27994725 10.1021/acsmedchemlett.6b00406 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 3
27994725 10.1021/acsmedchemlett.6b00406 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
27994725 10.1021/acsmedchemlett.6b00406 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
27994725 10.1021/acsmedchemlett.6b00406 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
27994725 10.1021/acsmedchemlett.6b00406 Serine/threonine-protein kinase mTOR 1

Data from ChEMBL 36 via Core Engine