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Compound Detail

CHEMBL1645108

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Nc1nc2ccc(-c3cccc(O)c3)cc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1645108
Phase Preclinical
Structure Type MOL
InChI Key RHVQMWASYJPMIL-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

242.3
MW (Da)
3.25
ALogP
4
HBA
2
HBD
59.1
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 C13H10N2OS
MW 242.30
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -0.90

Activity Summary

IC50 4 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.19 5.19 6500.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.04 5.04 9100.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 4.97 4.97 10800.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 4.92 4.92 12000.0 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 = 6500.0 nM 5.19 Inhibition of human PI3K p110delta catalytic subunit by AlphaScreen assay 21169017
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 9100.0 nM 5.04 Inhibition of human PI3K p110gamma catalytic subunit by AlphaScreen assay 21169017
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 10800.0 nM 4.97 Inhibition of human p110alpha PI3K fragment by AlphaScreen assay 21169017
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 12000.0 nM 4.92 Inhibition of human PI3K p110beta catalytic subunit by AlphaScreen competition a... 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
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine