Detailed information for compound 1716648

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 527.444 | Formula: C21H20Cl2N4O4S2
  • H donors: 1 H acceptors: 4 LogP: 5.55 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(CCCOc1ccc(cc1)NC(=O)c1sc(c(c1)[N+](=O)[O-])Sc1c(Cl)cncc1Cl)C
  • InChi: 1S/C21H20Cl2N4O4S2/c1-26(2)8-3-9-31-14-6-4-13(5-7-14)25-20(28)18-10-17(27(29)30)21(32-18)33-19-15(22)11-24-12-16(19)23/h4-7,10-12H,3,8-9H2,1-2H3,(H,25,28)
  • InChiKey: WBLPASJLOLFBCB-UHFFFAOYSA-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 ubiquitin specific peptidase 7 (herpes virus-associated) Starlite/ChEMBL References
Homo sapiens ubiquitin specific peptidase 47 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii Ubiquitin carboxyl-terminal hydrolase family 2, putative Get druggable targets OG5_127773 All targets in OG5_127773
Plasmodium vivax ubiquitin carboxyl-terminal hydrolase family 2, putative Get druggable targets OG5_127773 All targets in OG5_127773
Trypanosoma cruzi ubiquitin hydrolase, putative Get druggable targets OG5_127773 All targets in OG5_127773
Leishmania mexicana ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127773 All targets in OG5_127773
Candida albicans putative ubiquitin-specific protease Get druggable targets OG5_127773 All targets in OG5_127773
Trypanosoma brucei gambiense ubiquitin carboxyl-terminal hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127773 All targets in OG5_127773
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein Get druggable targets OG5_132899 All targets in OG5_132899
Neospora caninum Ubiquitin carboxyl-terminal hydrolase (EC 3.1.2.15), related Get druggable targets OG5_127773 All targets in OG5_127773
Leishmania donovani ubiquitin hydrolase, putative Get druggable targets OG5_127773 All targets in OG5_127773
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 7 Get druggable targets OG5_127773 All targets in OG5_127773
Loa Loa (eye worm) ubiquitin carboxyl-terminal hydrolase Get druggable targets OG5_127773 All targets in OG5_127773
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127773 All targets in OG5_127773
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 7 Get druggable targets OG5_127773 All targets in OG5_127773
Theileria parva ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127773 All targets in OG5_127773
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127773 All targets in OG5_127773
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127773 All targets in OG5_127773
Schistosoma mansoni ubiquitin-specific peptidase 7 (C19 family) Get druggable targets OG5_127773 All targets in OG5_127773
Plasmodium knowlesi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127773 All targets in OG5_127773
Loa Loa (eye worm) ubiquitin carboxyl-terminal hydrolase Get druggable targets OG5_132899 All targets in OG5_132899
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127773 All targets in OG5_127773
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 7, putative Get druggable targets OG5_127773 All targets in OG5_127773
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132899 All targets in OG5_132899
Leishmania braziliensis ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127773 All targets in OG5_127773
Trypanosoma congolense ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127773 All targets in OG5_127773
Leishmania infantum ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127773 All targets in OG5_127773
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127773 All targets in OG5_127773
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127773 All targets in OG5_127773
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 7 Get druggable targets OG5_127773 All targets in OG5_127773
Plasmodium berghei ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127773 All targets in OG5_127773
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127773 All targets in OG5_127773
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 7 Get druggable targets OG5_127773 All targets in OG5_127773
Candida albicans putative ubiquitin-specific protease Get druggable targets OG5_127773 All targets in OG5_127773
Schistosoma japonicum ko:K01072 ubiquitin thiolesterase [EC3.1.2.15], putative Get druggable targets OG5_127773 All targets in OG5_127773
Toxoplasma gondii ubiquitin carboxyl-terminal hydrolase family 2 protein Get druggable targets OG5_127773 All targets in OG5_127773
Theileria parva hypothetical protein Get druggable targets OG5_127773 All targets in OG5_127773
Cryptosporidium hominis ubiquitin carboxyl-terminal hydrolase Get druggable targets OG5_127773 All targets in OG5_127773
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein Get druggable targets OG5_127773 All targets in OG5_127773
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127773 All targets in OG5_127773
Cryptosporidium parvum ubiquitin carboxyl terminal hydrolase domain that is fused to a MATH domain Get druggable targets OG5_127773 All targets in OG5_127773
Plasmodium falciparum ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127773 All targets in OG5_127773
Babesia bovis ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127773 All targets in OG5_127773
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127773 All targets in OG5_127773

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0037 0.0758 0.4726
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0037 0.0758 0.4726
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0058 0.1604 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0026 0.0291 0.1815
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0037 0.0758 0.4726
Plasmodium falciparum ubiquitin carboxyl-terminal hydrolase, putative 0.0019 0 0.5
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 7 0.0058 0.1614 1
Trichomonas vaginalis ubiquitin specific protease, putative 0.0024 0.0203 0.1267
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0058 0.1604 0.5
Trypanosoma cruzi ubiquitin hydrolase, putative 0.0058 0.1604 1
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0058 0.1604 1
Toxoplasma gondii ubiquitin carboxyl-terminal hydrolase family 2 protein 0.0019 0 0.5
Plasmodium vivax ubiquitin carboxyl-terminal hydrolase family 2, putative 0.0039 0.0846 0.5
Loa Loa (eye worm) ubiquitin carboxyl-terminal hydrolase 0.0058 0.1614 0.104
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 7 0.0058 0.1614 1
Loa Loa (eye worm) hypothetical protein 0.0259 0.9795 0.9781
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0026 0.0291 0.1815
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0026 0.0291 0.1815
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0086 0.0535
Schistosoma mansoni ubiquitin-specific peptidase 7 (C19 family) 0.0058 0.1614 0.5
Loa Loa (eye worm) ubiquitin carboxyl-terminal hydrolase 0.0264 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.38 uM Inhibition of recombinant USP7 expressed in Sf9 cells by Ub-CHOP reporter assay ChEMBL. 24900381
IC50 (binding) = 0.53 uM Inhibition of USP47 by Ub-CHOP reporter assay ChEMBL. 24900381
Inhibition (binding) Inhibition of caspase 3 using DEVD-Rh110 as substrate incubated for 30 mins prior to substrate addition by fluorimetric analysis ChEMBL. 24900381

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.