Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3408271

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCO[C@@H](C)C3)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3408271
Phase Preclinical
Structure Type MOL
InChI Key LXCSAPOGAXFOIJ-GJZGRUSLSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

471.5
MW (Da)
4.17
ALogP
6
HBA
1
HBD
75.0
PSA (Ų)
0.60
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 C25H27F2N3O4
MW 471.50
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.04

Activity Summary

IC50 7 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 8.05 6.87 9.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.1 7.1 79.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.89 6.235 130.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.54 5.54 2900.0 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 IC50 = 9.0 nM 8.05 Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay 25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 12.0 nM 7.92 Inhibition of PI3Kbeta in PTEN-null human MDA-MB-468 cells assessed as inhibitio... 25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 79.0 nM 7.1 Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay 25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 130.0 nM 6.89 Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay 25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2600.0 nM 5.58 Inhibition of PI3Kalpha mutant human BT474 cells assessed as inhibition of Akt p... 25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 2900.0 nM 5.54 Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay 25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 22671.0 nM 4.64 In Vitro Enzyme Inhibition Assay: Compounds in 100% DMSO were added to assay pla... -

Literature References

PubMed DOI Target Context # Activities
25514658 10.1021/jm501629p Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
25514658 10.1021/jm501629p Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
25514658 10.1021/jm501629p Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
25514658 10.1021/jm501629p Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
25514658 10.1021/jm501629p No relevant target 1
25514658 10.1021/jm501629p Hepatocyte 1
25514658 10.1021/jm501629p ADMET 1

Data from ChEMBL 36 via Core Engine