Detailed information for compound 1888800

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 181.255 | Formula: C9H11NOS
  • H donors: 1 H acceptors: 1 LogP: 2.35 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C\1/CCCCc2c1ccs2
  • InChi: 1S/C9H11NOS/c11-10-8-3-1-2-4-9-7(8)5-6-12-9/h5-6,11H,1-4H2/b10-8-
  • InChiKey: IXIDLXSEAAKLNE-NTMALXAHSA-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 2 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania infantum ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma congolense ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum IPR001394,Peptidase C19, ubiquitin carboxyl-terminal hydrolase 2,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium hominis ubiquitin specific protease 66 Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei gambiense ubiquitin carboxyl-terminal hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium parvum ubiquitin C-terminal hydrolase of the cysteine proteinase fold Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania donovani ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum ko:K01072 ubiquitin thiolesterase [EC3.1.2.15], putative Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Candida albicans ubiquitin-specific protease Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum expressed protein Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania braziliensis ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum IPR015063,Domain of unknown function DUF1873,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Plasmodium falciparum ubiquitin specific protease, putative ubiquitin specific peptidase 2 362 aa 378 aa 25.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.253 0.253
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0045 1 1
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.253 0.253
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.253 0.5
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0045 1 1
Echinococcus granulosus ubiquitin specific protease 41 0.0045 1 1
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0045 1 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 1 1
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0045 1 1
Echinococcus multilocularis ubiquitin specific protease 41 0.0045 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.253 0.5
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0045 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0045 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.253 0.253
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.253 0.253
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0045 1 1
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0045 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.253 0.253
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.253 0.253
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.253 0.253
Loa Loa (eye worm) hypothetical protein 0.0045 1 1
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0045 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.253 0.5
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.253 0.253
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.253 0.5
Trypanosoma brucei unspecified product 0.0023 0.253 0.253
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0045 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.253 0.253
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.253 0.253
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0045 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.253 0.253
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.253 0.253
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.253 0.253
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.253 0.253

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.5849 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.5119 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 16.5113 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: Confirmation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2323, AID2385, AID485281] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens ChEMBL23

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

No literature references available for this target.

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