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

CHEMBL4080945

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
Nc1ncnn2c(-c3cccc(N4CCOCC4=O)c3)cc(Cl)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4080945
Phase Preclinical
Structure Type MOL
InChI Key NYDXFIYKDTZNFF-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

343.8
MW (Da)
2.00
ALogP
6
HBA
1
HBD
85.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14ClN5O2
MW 343.77
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.61

Activity Summary

IC50 4 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.57 7.57 27.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.54 7.54 29.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.03 6.03 930.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.77 5.77 1700.0 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 delta isoform IC50 = 27.0 nM 7.57 Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled... 28209465
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 29.0 nM 7.54 Inhibition of PI3Kgamma (unknown origin) after 60 mins using fluorescein-labeled... 28209465
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 930.0 nM 6.03 Inhibition of PI3Kalpha (unknown origin) after 60 mins using fluorescein-labeled... 28209465
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1700.0 nM 5.77 Inhibition of PI3Kbeta (unknown origin) after 60 mins using fluorescein-labeled ... 28209465

Literature References

PubMed DOI Target Context # Activities
28209465 10.1016/j.bmcl.2017.01.077 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
28209465 10.1016/j.bmcl.2017.01.077 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
28209465 10.1016/j.bmcl.2017.01.077 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
28209465 10.1016/j.bmcl.2017.01.077 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1

Data from ChEMBL 36 via Core Engine