Detailed information for compound 263401

Basic information

Technical information
  • TDR Targets ID: 263401
  • Name: 2-[2,6-di(propan-2-yl)phenyl]-4,5,6,7-tetrafl uoro-3-sulfanylideneisoindol-1-one
  • MW: 395.414 | Formula: C20H17F4NOS
  • H donors: 0 H acceptors: 1 LogP: 5.71 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1cccc(c1N1C(=S)c2c(C1=O)c(F)c(c(c2F)F)F)C(C)C)C
  • InChi: 1S/C20H17F4NOS/c1-8(2)10-6-5-7-11(9(3)4)18(10)25-19(26)12-13(20(25)27)15(22)17(24)16(23)14(12)21/h5-9H,1-4H3
  • InChiKey: YYDIYVZHDUOXFZ-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-(2,6-diisopropylphenyl)-4,5,6,7-tetrafluoro-3-thioxo-isoindolin-1-one
  • 2-(2,6-diisopropylphenyl)-4,5,6,7-tetrafluoro-3-thioxo-1-isoindolinone
  • 2-[2,6-di(propan-2-yl)phenyl]-4,5,6,7-tetrafluoro-3-sulfanylidene-isoindol-1-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens alanyl (membrane) aminopeptidase Starlite/ChEMBL References
Homo sapiens dipeptidyl-peptidase 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans dipeptidyl aminopeptidase B Get druggable targets OG5_128614 All targets in OG5_128614
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127217 All targets in OG5_127217
Brugia malayi Peptidase family M1 containing protein Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) prolyl oligopeptidase Get druggable targets OG5_128614 All targets in OG5_128614
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus granulosus aminopeptidase N Get druggable targets OG5_127217 All targets in OG5_127217
Schistosoma japonicum ko:K01256 membrane alanyl aminopeptidase [EC3.4.11.2], putative Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) peptidase family M1 containing protein Get druggable targets OG5_127217 All targets in OG5_127217
Onchocerca volvulus Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127217 All targets in OG5_127217
Schistosoma japonicum ko:K01278 dipeptidyl-peptidase 4, putative Get druggable targets OG5_128614 All targets in OG5_128614
Candida albicans dipeptidyl aminopeptidase B Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus granulosus dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus multilocularis aminopeptidase N Get druggable targets OG5_127217 All targets in OG5_127217
Brugia malayi prolyl oligopeptidase family protein Get druggable targets OG5_128614 All targets in OG5_128614

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus puromycin sensitive aminopeptidase alanyl (membrane) aminopeptidase 967 aa 976 aa 28.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0196 0.9149 0.907
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.007 0.1067 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0209 1 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0209 1 1
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0196 0.9149 0.907
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.007 0.1067 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.3039 0.3039
Echinococcus granulosus aminopeptidase N 0.0143 0.5749 0.5357
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0196 0.9149 0.9149
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0196 0.9149 0.9047
Loa Loa (eye worm) peptidase family M1 containing protein 0.0116 0.3992 0.3992
Brugia malayi prolyl oligopeptidase family protein 0.007 0.1067 0.1067
Echinococcus multilocularis aminopeptidase N 0.0143 0.5749 0.5357
Loa Loa (eye worm) hypothetical protein 0.0128 0.4796 0.4796
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0067 0.0844 0.5
Echinococcus multilocularis Dipeptidyl peptidase 9 0.007 0.1067 0.0243
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.007 0.1067 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0209 1 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.007 0.1067 1
Loa Loa (eye worm) PDE1B protein 0.0196 0.9149 0.9149
Loa Loa (eye worm) prolyl oligopeptidase 0.0209 1 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.007 0.1067 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.007 0.1067 0.0243
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.007 0.1067 1
Brugia malayi Peptidase family M1 containing protein 0.0143 0.5749 0.5749
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0209 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11.4 ug ml-1 Inhibitory activity against aminopeptidase N (APN) in human acute lymphoblastic leukemia MOLT-4 cell line ChEMBL. 10098663
IC50 (binding) = 11.4 ug ml-1 Inhibitory activity against aminopeptidase N (APN) in human acute lymphoblastic leukemia MOLT-4 cell line ChEMBL. 10098663
IC50 (binding) = 12 ug ml-1 Inhibitory activity against Dipeptidyl-peptidase IV (DPP IV) in human acute lymphoblastic leukemia MOLT-4 cell line ChEMBL. 10098663
IC50 (binding) = 12 ug ml-1 Inhibitory activity against Dipeptidyl-peptidase IV (DPP IV) in human acute lymphoblastic leukemia MOLT-4 cell line ChEMBL. 10098663
IC50 (functional) > 100 ug ml-1 Cytotoxicity in human embryonic lung flbroblast Wl-38 cells using WST-1 viability assay ChEMBL. 10098663
IC50 (binding) = 28.8 uM Inhibitory activity against aminopeptidase N (APN) in human acute lymphoblastic leukemia MOLT-4 cell line ChEMBL. 10098663
IC50 (binding) = 28.8 uM Inhibitory activity against aminopeptidase N (APN) in human acute lymphoblastic leukemia MOLT-4 cell line ChEMBL. 10098663
IC50 (binding) = 30.4 uM Inhibitory activity against Dipeptidyl-peptidase IV (DPP IV) in human acute lymphoblastic leukemia MOLT-4 cell line ChEMBL. 10098663
IC50 (binding) = 30.4 uM Inhibitory activity against Dipeptidyl-peptidase IV (DPP IV) in human acute lymphoblastic leukemia MOLT-4 cell line ChEMBL. 10098663
IC50 (functional) > 252.9 uM Cytotoxicity in human embryonic lung flbroblast Wl-38 cells using WST-1 viability assay ChEMBL. 10098663

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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