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Compound Detail

CHEMBL2071330

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CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(F)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2071330
Phase Preclinical
Structure Type MOL
InChI Key BNPONKLNSVKAJY-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
2.62
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 C13H13FN2O3S2
MW 328.39
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -2.28

Activity Summary

IC50 5 meas. best 6.75
Ki 4 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 6.91 6.91 122.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.75 6.75 180.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Ki 6.74 6.74 183.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.66 6.66 220.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 6.61 6.61 247.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.39 6.39 410.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.06 6.06 870.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Ki 5.85 5.85 1410.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.8 5.8 1600.0 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 alpha isoform Ki = 122.0 nM 6.91 Inhibition of recombinant GST-tagged PI3K p110alpha using [32P]ATP after 60 mins... 22863202
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 180.0 nM 6.75 Inhibition of PI3Kalpha (unknown origin) 26206504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Ki = 183.0 nM 6.74 Inhibition of recombinant GST-tagged PI3K p110gamma using [32P]ATP after 60 mins... 22863202
NON-PROTEIN TARGET IC50 = 220.0 nM 6.66 Antiinflammatory activity in human neutrophils assessed as inhibition of fMLP-in... 22863202
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Ki = 247.0 nM 6.61 Inhibition of recombinant GST-tagged PI3K p110delta using [32P]ATP after 60 mins... 22863202
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 410.0 nM 6.39 Inhibition of PI3Kdelta (unknown origin) 26206504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 870.0 nM 6.06 Inhibition of PI3Kgamma (unknown origin) 26206504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform Ki = 1410.0 nM 5.85 Inhibition of recombinant GST-tagged PI3K p110beta using [32P]ATP after 60 mins ... 22863202
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1600.0 nM 5.8 Inhibition of PI3Kbeta (unknown origin) 26206504

Literature References

PubMed DOI Target Context # Activities
26206504 10.1016/j.bmcl.2015.06.078 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
26206504 10.1016/j.bmcl.2015.06.078 Unchecked 2
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
26206504 10.1016/j.bmcl.2015.06.078 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
26206504 10.1016/j.bmcl.2015.06.078 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
26206504 10.1016/j.bmcl.2015.06.078 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine