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

CHEMBL1645106

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
Nc1nc2cc(-c3ccncc3)ccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1645106
Phase Preclinical
Structure Type MOL
InChI Key DLDFPMAJUXWLLG-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

227.3
MW (Da)
2.94
ALogP
4
HBA
1
HBD
51.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H9N3S
MW 227.29
Aromatic Rings 3
Heavy Atoms 16
NP-Likeness -1.56

Activity Summary

IC50 4 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.32 5.32 4800.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.29 5.29 5100.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 4.99 4.99 10200.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 4.11 4.11 77000.0 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 = 4800.0 nM 5.32 Inhibition of human PI3K p110beta catalytic subunit by AlphaScreen competition a... 21169017
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 5100.0 nM 5.29 Inhibition of human PI3K p110delta catalytic subunit by AlphaScreen assay 21169017
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 10200.0 nM 4.99 Inhibition of human p110alpha PI3K fragment by AlphaScreen assay 21169017
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 77000.0 nM 4.11 Inhibition of human PI3K p110gamma catalytic subunit by AlphaScreen assay 21169017

Literature References

PubMed DOI Target Context # Activities
21169017 10.1016/j.bmcl.2010.11.087 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
21169017 10.1016/j.bmcl.2010.11.087 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
21169017 10.1016/j.bmcl.2010.11.087 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
21169017 10.1016/j.bmcl.2010.11.087 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine