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Compound Detail

CHEMBL2071341

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Cc1nc(NC(=O)NCCC(=O)OC(C)(C)C)sc1-c1ccc(S(C)(=O)=O)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2071341
Phase Preclinical
Structure Type MOL
InChI Key UGXHPLJCSWLUIK-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
3.51
ALogP
7
HBA
2
HBD
114.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24FN3O5S2
MW 457.55
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -2.10

Activity Summary

Ki 4 meas. best 7.7
IC50 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.8 7.8 16.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Ki 7.7 7.7 20.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Ki 7.05 7.05 90.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 6.42 6.42 380.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 5.67 5.67 2130.0 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 = 16.0 nM 7.8 Inhibition of PI3Kdelta 22924688
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Ki = 20.0 nM 7.7 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 = 90.0 nM 7.05 Inhibition of recombinant GST-tagged PI3K p110beta using [32P]ATP after 60 mins ... 22863202
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Ki = 380.0 nM 6.42 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 = 2130.0 nM 5.67 Inhibition of recombinant GST-tagged PI3K p110alpha using [32P]ATP after 60 mins... 22863202

Literature References

PubMed DOI Target Context # Activities
22924688 10.1021/jm300847w 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
22924688 10.1021/jm300847w Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine