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Compound Detail

CHEMBL2071327

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CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)cc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2071327
Phase Preclinical
Structure Type MOL
InChI Key CDPSHQONYNLIBI-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
2.48
ALogP
5
HBA
1
HBD
76.1
PSA (Ų)
0.94
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14N2O3S2
MW 310.40
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.95

Activity Summary

Ki 4 meas. best 6.72
IC50 1 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 6.72 6.72 190.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 6.7 6.7 200.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Ki 6.64 6.64 230.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Ki 5.87 5.87 1360.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.71 5.71 1930.0 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 Ki = 190.0 nM 6.72 Inhibition of recombinant GST-tagged PI3K p110delta using [32P]ATP after 60 mins... 22863202
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 200.0 nM 6.7 Inhibition of recombinant GST-tagged PI3K p110alpha using [32P]ATP after 60 mins... 22863202
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Ki = 230.0 nM 6.64 Inhibition of recombinant GST-tagged PI3K p110gamma using [32P]ATP after 60 mins... 22863202
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform Ki = 1360.0 nM 5.87 Inhibition of recombinant GST-tagged PI3K p110beta using [32P]ATP after 60 mins ... 22863202
NON-PROTEIN TARGET IC50 = 1930.0 nM 5.71 Antiinflammatory activity in human neutrophils assessed as inhibition of fMLP-in... 22863202

Literature References

PubMed DOI Target Context # Activities
22863202 10.1016/j.bmcl.2012.07.042 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
22863202 10.1016/j.bmcl.2012.07.042 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
22863202 10.1016/j.bmcl.2012.07.042 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
22863202 10.1016/j.bmcl.2012.07.042 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
22863202 10.1016/j.bmcl.2012.07.042 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine