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Compound Detail

CHEMBL1645094

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c1cc(-c2cnc3[nH]ccc3c2)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1645094
Phase Preclinical
Structure Type MOL
InChI Key DIISUKSMCVCTCF-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

195.2
MW (Da)
2.62
ALogP
2
HBA
1
HBD
41.6
PSA (Ų)
0.65
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 C12H9N3
MW 195.22
Aromatic Rings 3
Heavy Atoms 15
NP-Likeness -0.81

Activity Summary

IC50 4 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 4.77 4.77 17000.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 4.39 4.39 40800.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 4.23 4.23 59000.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 4.16 4.16 70000.0 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 = 17000.0 nM 4.77 Inhibition of human PI3K p110beta catalytic subunit by AlphaScreen competition a... 21169017
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 40800.0 nM 4.39 Inhibition of human PI3K p110delta catalytic subunit by AlphaScreen assay 21169017
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 59000.0 nM 4.23 Inhibition of human p110alpha PI3K fragment by AlphaScreen assay 21169017
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 70000.0 nM 4.16 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