Detailed information for compound 1717831

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.359 | Formula: C16H16Cl2N4O3S2
  • H donors: 1 H acceptors: 4 LogP: 4.22 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCC(CC1)NC(=O)c1sc(c(c1)[N+](=O)[O-])Sc1c(Cl)cncc1Cl
  • InChi: 1S/C16H16Cl2N4O3S2/c1-21-4-2-9(3-5-21)20-15(23)13-6-12(22(24)25)16(26-13)27-14-10(17)7-19-8-11(14)18/h6-9H,2-5H2,1H3,(H,20,23)
  • InChiKey: DMPNZWATLDPOGT-UHFFFAOYSA-N  


Substructure search Similarity search

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 47 Starlite/ChEMBL References
Homo sapiens ubiquitin specific peptidase 7 (herpes virus-associated) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 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
Trypanosoma congolense 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
Leishmania infantum ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, 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
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 7 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
Theileria parva ubiquitin carboxyl-terminal hydrolase, 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
Cryptosporidium hominis ubiquitin carboxyl-terminal hydrolase 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
Candida albicans putative ubiquitin-specific protease 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
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 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
Cryptosporidium parvum ubiquitin carboxyl terminal hydrolase domain that is fused to a MATH domain 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
Plasmodium falciparum ubiquitin carboxyl-terminal hydrolase, 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
Plasmodium yoelii 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
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
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
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 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
Neospora caninum Ubiquitin carboxyl-terminal hydrolase (EC 3.1.2.15), related 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
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
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127773 All targets in OG5_127773
Theileria parva hypothetical protein 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
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, 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
Plasmodium knowlesi 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_132899 All targets in OG5_132899
Schistosoma japonicum ko:K01072 ubiquitin thiolesterase [EC3.1.2.15], putative 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
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0044 0.0903 0.4996
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0061 0.1604 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.125 0.0777
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0029 0.0291 0.1815
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.125 0.0777
Plasmodium vivax ubiquitin carboxyl-terminal hydrolase family 2, putative 0.0043 0.0846 0.5
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0029 0.0291 0.1815
Plasmodium falciparum ubiquitin carboxyl-terminal hydrolase, putative 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0259 0.9666 0.9648
Trypanosoma cruzi ubiquitin hydrolase, putative 0.0061 0.1604 1
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0044 0.0903 0.5
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0044 0.0903 0.563
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.004 0.0758 0.4726
Loa Loa (eye worm) ubiquitin carboxyl-terminal hydrolase 0.0268 1 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0044 0.0903 0.563
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0061 0.1604 1
Toxoplasma gondii ubiquitin carboxyl-terminal hydrolase family 2 protein 0.0022 0 0.5
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0061 0.1614 0.1104
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0044 0.0903 0.3171
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0044 0.0903 0.035
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0044 0.0903 0.4996
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 7 0.0061 0.1614 1
Schistosoma mansoni ubiquitin-specific peptidase 7 (C19 family) 0.0061 0.1614 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.125 0.0718
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0903 0.563
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0061 0.1604 1
Echinococcus multilocularis ubiquitin specific protease 41 0.0044 0.0903 0.1602
Loa Loa (eye worm) hypothetical protein 0.0036 0.0573 0.0064
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 7 0.0061 0.1614 1
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0044 0.0903 0.3171
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0044 0.0903 0.1602
Trichomonas vaginalis ubiquitin specific protease, putative 0.0027 0.0203 0.1267
Loa Loa (eye worm) ubiquitin carboxyl-terminal hydrolase 0.0061 0.1614 0.1161
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0044 0.0903 0.1602
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0029 0.0291 0.1815
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0044 0.0903 0.1602
Loa Loa (eye worm) hypothetical protein 0.0044 0.0903 0.0412
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.125 0.0718
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0044 0.0903 0.1602
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0044 0.0903 0.5
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0044 0.0903 0.4996
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.004 0.0758 0.4726
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.004 0.0758 0.4726
Echinococcus granulosus ubiquitin specific protease 41 0.0044 0.0903 0.1602

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.3 uM Inhibition of USP47 by Ub-CHOP reporter assay ChEMBL. 24900381
IC50 (binding) = 1.7 uM Inhibition of recombinant USP7 expressed in Sf9 cells 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.