Detailed information for compound 1778852

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 199.25 | Formula: C7H5NO2S2
  • H donors: 2 H acceptors: 2 LogP: 2.08 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)c1cc2c(s1)scc2
  • InChi: 1S/C7H5NO2S2/c9-6(8-10)5-3-4-1-2-11-7(4)12-5/h1-3,10H,(H,8,9)
  • InChiKey: UIPPKQMZTYHXOA-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens histone deacetylase 9 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 6, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 4, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma cruzi histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania braziliensis histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 10, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 4, putative Get druggable targets OG5_126654 All targets in OG5_126654
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Theileria parva hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium knowlesi histone deacetylase 2, putative Get druggable targets OG5_126654 All targets in OG5_126654
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Theileria parva histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Loa Loa (eye worm) histone deacetylase 7A Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma congolense histone deacetylase 4 Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium berghei histone deacetylase 2, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania major histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Cryptosporidium parvum histone deactylase of possible bacterial origin with ankyrin repeats at the N-terminus Get druggable targets OG5_126654 All targets in OG5_126654
Brugia malayi Histone deacetylase family protein Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma brucei histone deacetylase 3 Get druggable targets OG5_126654 All targets in OG5_126654
Babesia bovis histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Candida albicans strong similarity to S. cerevisiae HDA1 (YNL021W) class II histone deacetylase HDA1 complex subunit Get druggable targets OG5_126654 All targets in OG5_126654
Candida albicans strong similarity to S. cerevisiae HDA1 (YNL021W) class II histone deacetylase HDA1 complex subunit Get druggable targets OG5_126654 All targets in OG5_126654
Brugia malayi Histone deacetylase family protein Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania donovani histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania mexicana histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium knowlesi histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma brucei histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma mansoni histone deacetylase 4 5 Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania braziliensis histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma mansoni histone deacetylase 4 5 Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase 7 Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania major histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma congolense histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Loa Loa (eye worm) histone deacetylase Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma cruzi histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase Get druggable targets OG5_126654 All targets in OG5_126654
Theileria parva hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium falciparum histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium berghei histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium falciparum histone deacetylase 2 Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma cruzi histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 10, putative Get druggable targets OG5_126654 All targets in OG5_126654
Toxoplasma gondii histone deacetylase HDAC1 Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium yoelii Histone deacetylase family, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma brucei histone deacetylase 4 Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania mexicana histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum IPR000286,Histone deacetylase superfamily;IPR013838,Beta tubulin, autoregulation binding site,domain-containing Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania donovani histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Neospora caninum hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 6, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma congolense histone deacetylase 4 Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium vivax histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma mansoni histone deacetylase hda2 Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium vivax histone deacetylase 2, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 7 Get druggable targets OG5_126654 All targets in OG5_126654

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 C1, cathepsin L-like cysteine peptidase 0.0076 0.0916 0.2606
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0109 0.2118 0.8189
Plasmodium vivax vivapain-1 0.0061 0.0355 0.1677
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0109 0.2118 0.8189
Entamoeba histolytica cysteine proteinase, putative 0.0109 0.2118 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0061 0.0355 0.0355
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0109 0.2118 0.8189
Echinococcus multilocularis cathepsin b 0.0326 1 1
Loa Loa (eye worm) hypothetical protein 0.0326 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0109 0.2118 0.8445
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0326 1 1
Trypanosoma cruzi cysteine protease, putative 0.0061 0.0355 0.0355
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0109 0.2118 0.8189
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0326 1 1
Brugia malayi Cathepsin L-like precursor 0.0109 0.2118 0.2118
Plasmodium vivax vivapain-2 0.0109 0.2118 1
Trypanosoma cruzi cysteine proteinase, putative 0.0061 0.0355 0.0355
Loa Loa (eye worm) ctsf protein 0.0109 0.2118 0.2118
Schistosoma mansoni cathepsin F (C01 family) 0.0109 0.2118 0.2118
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0109 0.2118 0.8189
Giardia lamblia Cathepsin B precursor 0.012 0.2508 0.5
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0061 0.0355 0.0355
Echinococcus multilocularis cysteine protease 0.0109 0.2118 0.2118
Leishmania major cathepsin L-like protease 0.0109 0.2118 0.8445
Echinococcus granulosus cathepsin l1 0.0109 0.2118 0.2118
Onchocerca volvulus 0.0109 0.2118 1
Onchocerca volvulus 0.0109 0.2118 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0109 0.2118 0.8189
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0109 0.2118 0.8445
Onchocerca volvulus Cathepsin F homolog 0.0109 0.2118 1
Echinococcus multilocularis cathepsin b 0.0326 1 1
Leishmania major cathepsin L-like protease 0.0109 0.2118 0.8445
Brugia malayi Cathepsin L-like precursor 0.0109 0.2118 0.2118
Onchocerca volvulus 0.0109 0.2118 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.0916 0.0916
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.012 0.2508 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0109 0.2118 1
Trypanosoma cruzi cysteine peptidase, putative 0.0109 0.2118 0.2118
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0109 0.2118 0.8189
Loa Loa (eye worm) hypothetical protein 0.0109 0.2118 0.2118
Brugia malayi Cathepsin L-like precursor 0.0109 0.2118 0.2118
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0061 0.0355 0.1416
Toxoplasma gondii cathepsin CPL 0.0109 0.2118 0.8445
Loa Loa (eye worm) cathepsin B 0.012 0.2508 0.2508
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0061 0.0355 0.0355
Entamoeba histolytica cysteine proteinase, putative 0.0076 0.0916 0.3182
Leishmania major cathepsin L-like protease 0.0109 0.2118 0.8445
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0109 0.2118 1
Echinococcus granulosus cathepsin L cysteine protease 0.0061 0.0355 0.0355
Leishmania major cathepsin L-like protease 0.0109 0.2118 0.8445
Giardia lamblia Cathepsin B precursor 0.012 0.2508 0.5
Loa Loa (eye worm) hypothetical protein 0.0076 0.0916 0.0916
Brugia malayi Cathepsin L-like precursor 0.0076 0.0916 0.0916
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0109 0.2118 0.8189
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0109 0.2118 0.2118
Onchocerca volvulus Cathepsin L homolog 0.0109 0.2118 1
Plasmodium vivax vivapain-2 0.0109 0.2118 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0109 0.2118 0.8189
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.012 0.2508 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0109 0.2118 0.8189
Echinococcus granulosus cathepsin L 0.0061 0.0355 0.0355
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0109 0.2118 0.8189
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0109 0.2118 0.8189
Echinococcus granulosus cathepsin b 0.0326 1 1
Trypanosoma cruzi cysteine proteinase, putative 0.0061 0.0355 0.0355
Trypanosoma cruzi cysteine peptidase, putative 0.0109 0.2118 0.2118
Trypanosoma cruzi cysteine peptidase, putative 0.0109 0.2118 0.2118
Onchocerca volvulus 0.0109 0.2118 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0109 0.2118 0.8445
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0109 0.2118 0.8189
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0109 0.2118 0.2118
Brugia malayi Cathepsin L-like precursor 0.0109 0.2118 0.2118
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.012 0.2508 0.2508
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0076 0.0916 0.2606
Leishmania major cysteine peptidase A (CPA) 0.0109 0.2118 0.8445
Trypanosoma cruzi cruzipain precursor, putative 0.0109 0.2118 0.2118
Brugia malayi Papain family cysteine protease containing protein 0.0061 0.0355 0.0355
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0326 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0109 0.2118 0.8189
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0326 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0061 0.0355 0.0355
Echinococcus granulosus cathepsin b 0.0326 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0061 0.0355 0.1416
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0326 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0109 0.2118 0.8445
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0109 0.2118 0.2118
Echinococcus multilocularis cathepsin L 0.0061 0.0355 0.0355
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0109 0.2118 0.8189
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0109 0.2118 0.8189
Plasmodium vivax unspecified product 0.0061 0.0355 0.1677
Loa Loa (eye worm) hypothetical protein 0.0076 0.0916 0.0916
Giardia lamblia Cathepsin B precursor 0.012 0.2508 0.5
Brugia malayi Papain family cysteine protease containing protein 0.0109 0.2118 0.2118
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0109 0.2118 0.8445
Echinococcus multilocularis cathepsin L cysteine protease 0.0109 0.2118 0.2118
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0109 0.2118 0.8189
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0061 0.0355 0.0355
Leishmania major cathepsin L-like protease 0.0109 0.2118 0.8445
Plasmodium vivax vivapain-3 0.0061 0.0355 0.1677
Brugia malayi Papain family cysteine protease containing protein 0.0061 0.0355 0.0355
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.012 0.2508 0.2508
Brugia malayi cathepsin L-like precursor 0.0076 0.0916 0.0916
Leishmania major cathepsin L-like protease 0.0109 0.2118 0.8445
Brugia malayi Cathepsin L-like precursor 0.0109 0.2118 0.2118
Echinococcus multilocularis cathepsin L cysteine protease 0.0109 0.2118 0.2118
Trypanosoma cruzi cysteine peptidase, putative 0.0109 0.2118 0.2118
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0109 0.2118 0.8189
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0109 0.2118 0.8189
Echinococcus granulosus cathepsin l cysteine peptidase 0.0109 0.2118 0.2118
Echinococcus granulosus cathepsin l1 0.0076 0.0916 0.0916
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0109 0.2118 0.2118
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0109 0.2118 0.8189
Entamoeba histolytica cysteine proteinase, putative 0.0109 0.2118 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0109 0.2118 0.8445
Leishmania major cathepsin L-like protease 0.0109 0.2118 0.8445
Brugia malayi Cathepsin L-like precursor 0.0076 0.0916 0.0916
Brugia malayi Cathepsin L-like cysteine proteinase 0.0076 0.0916 0.0916
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0109 0.2118 0.8189
Plasmodium falciparum cysteine proteinase falcipain 1 0.0061 0.0355 0.1677
Brugia malayi Cathepsin L-like precursor 0.0109 0.2118 0.2118
Leishmania major cathepsin L-like protease 0.0109 0.2118 0.8445
Echinococcus multilocularis cysteine protease 0.0109 0.2118 0.2118
Onchocerca volvulus 0.0109 0.2118 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0109 0.2118 0.8445
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0109 0.2118 0.8445
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0109 0.2118 0.8189
Onchocerca volvulus Cathepsin L homolog 0.0109 0.2118 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0109 0.2118 0.8189
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0109 0.2118 0.8445
Schistosoma mansoni cathepsin F (C01 family) 0.0076 0.0916 0.0916
Onchocerca volvulus 0.0109 0.2118 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.012 0.2508 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0109 0.2118 0.8445
Onchocerca volvulus 0.0109 0.2118 1
Entamoeba histolytica cysteine protease, putative 0.0109 0.2118 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0109 0.2118 1
Toxoplasma gondii cathepsin B 0.012 0.2508 1
Loa Loa (eye worm) cysteine protease 0.0109 0.2118 0.2118
Echinococcus granulosus cathepsin L cysteine proteinase 0.0109 0.2118 0.2118
Schistosoma mansoni cathepsin F (C01 family) 0.0109 0.2118 0.2118
Loa Loa (eye worm) fibroinase 0.0109 0.2118 0.2118
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0109 0.2118 0.8189
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0109 0.2118 0.8189
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0109 0.2118 0.8445
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0076 0.0916 0.0916
Echinococcus granulosus cysteine protease 0.0061 0.0355 0.0355

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.08 uM Inhibition of HDAC in human HeLa cells assessed as deacetylation of substrate by fluorescence plate reader analysis ChEMBL. 23768910

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.