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Compound Detail

CHEMBL1645095

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Nc1ncnc2sc(-c3ccncc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1645095
Phase Preclinical
Structure Type MOL
InChI Key CXVHESBKNGKION-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

229.3
MW (Da)
1.73
ALogP
6
HBA
1
HBD
77.6
PSA (Ų)
0.69
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 C10H7N5S
MW 229.27
Aromatic Rings 3
Heavy Atoms 16
NP-Likeness -1.41

Activity Summary

IC50 4 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 4.96 4.96 11100.0 1
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 alpha isoform
CHEMBL4005
 IC50 4.64 4.64 22700.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 4.36 4.36 43500.0 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 = 11100.0 nM 4.96 Inhibition of human PI3K p110delta catalytic subunit by AlphaScreen assay 21169017
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 alpha isoform IC50 = 22700.0 nM 4.64 Inhibition of human p110alpha PI3K fragment by AlphaScreen assay 21169017
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 43500.0 nM 4.36 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