Detailed information for compound 1779660

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 448.457 | Formula: C19H23F3N2O5S
  • H donors: 0 H acceptors: 4 LogP: 2.72 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN1C(=O)C(=O)c2c1ccc(c2)S(=O)(=O)N1C[C@@H](C[C@H]1COC)C(F)(F)F
  • InChi: 1S/C19H23F3N2O5S/c1-3-4-7-23-16-6-5-14(9-15(16)17(25)18(23)26)30(27,28)24-10-12(19(20,21)22)8-13(24)11-29-2/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3/t12-,13+/m1/s1
  • InChiKey: VOTKMSDBNDPLLK-OLZOCXBDSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens caspase 3, apoptosis-related cysteine peptidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni caspase-3 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus granulosus caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma mansoni caspase-7 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma japonicum ko:K04397 caspase 7, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma japonicum ko:K02187 caspase 3, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus granulosus caspase Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cell death protein 3 precursor caspase 3, apoptosis-related cysteine peptidase 277 aa 253 aa 38.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0094 0.703 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0034 0 0.5
Onchocerca volvulus 0.0094 0.703 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0094 0.703 0.703
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.012 1 1
Leishmania major hypothetical protein, conserved 0.0034 0 0.5
Leishmania major hypothetical protein, conserved 0.0034 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0034 0 0.5
Leishmania major hypothetical protein, conserved 0.0034 0 0.5
Echinococcus multilocularis caspase 3 0.0088 0.6288 0.6288
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0094 0.703 1
Trypanosoma brucei hypothetical protein, conserved 0.0034 0 0.5
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0094 0.703 0.5
Echinococcus granulosus caspase 3 0.0088 0.6288 0.6288
Schistosoma mansoni brg-1 associated factor 0.0094 0.703 0.703
Echinococcus multilocularis SWI:SNF matrix associated 0.0094 0.703 0.703
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0034 0 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0034 0 0.5
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0034 0 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0034 0 0.5
Brugia malayi brahma associated protein 60 kDa 0.0094 0.703 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0034 0 0.5
Schistosoma mansoni hypothetical protein 0.0094 0.703 0.703
Brugia malayi brahma associated protein 60 kDa 0.0094 0.703 1
Trypanosoma brucei hypothetical protein, conserved 0.0034 0 0.5
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0094 0.703 1
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.703 0.5
Schistosoma mansoni caspase-7 (C14 family) 0.012 1 1
Chlamydia trachomatis SWIB complex protein 0.0094 0.703 0.5
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0034 0 0.5
Schistosoma mansoni hypothetical protein 0.0094 0.703 0.703
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0094 0.703 0.703
Loa Loa (eye worm) brahma associated protein 0.0094 0.703 1
Plasmodium vivax hypothetical protein, conserved 0.0094 0.703 0.5
Echinococcus granulosus caspase 0.012 1 1
Brugia malayi SWIB/MDM2 domain containing protein 0.0094 0.703 1
Echinococcus granulosus SWI:SNF matrix associated 0.0094 0.703 0.703
Leishmania major hypothetical protein, conserved 0.0034 0 0.5
Leishmania major hypothetical protein, conserved 0.0034 0 0.5
Chlamydia trachomatis DNA topoisomerase I 0.0094 0.703 0.5
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0034 0 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0094 0.703 1
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0094 0.703 0.703
Trypanosoma cruzi hypothetical protein, conserved 0.0034 0 0.5
Echinococcus multilocularis caspase 0.012 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0094 0.703 0.703
Schistosoma mansoni caspase-3 (C14 family) 0.012 1 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0034 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0034 0 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0094 0.703 1
Schistosoma mansoni hypothetical protein 0.0094 0.703 0.703

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 18.1 uM Inhibition of human recombinant caspase-3 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay ChEMBL. 23685941
IC50 (binding) = 52.7 uM Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay ChEMBL. 23685941

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.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.