Detailed information for compound 990990

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 269.361 | Formula: C16H15NOS
  • H donors: 1 H acceptors: 0 LogP: 4.24 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(Nc1ccccc1)OC/C=C/c1ccccc1
  • InChi: 1S/C16H15NOS/c19-16(17-15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-12H,13H2,(H,17,19)/b10-7+
  • InChiKey: NGXSZVYTMOTFBB-JXMROGBWSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.3304 0.3304
Entamoeba histolytica aldose reductase, putative 0.0032 1 1
Trypanosoma brucei unspecified product 0.002 0.3304 0.3304
Onchocerca volvulus 0.0032 1 0.5
Echinococcus multilocularis aldo keto reductase 0.0032 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0032 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.3304 0.3304
Schistosoma mansoni aldo-keto reductase 0.0032 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.3304 0.3304
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.3304 0.3304
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0032 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.3304 0.3304
Loa Loa (eye worm) oxidoreductase 0.0032 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.3304 0.3304
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0032 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.3304 0.3304
Echinococcus multilocularis aldo keto reductase 0.0032 1 1
Onchocerca volvulus 0.0032 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 1 1
Onchocerca volvulus 0.0032 1 0.5
Echinococcus multilocularis aldo keto reductase 0.0032 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.0032 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 1 1
Echinococcus multilocularis aldo keto reductase 0.0032 1 1
Schistosoma mansoni aldo-keto reductase 0.0032 1 1
Echinococcus granulosus aldo keto reductase 0.0032 1 1
Entamoeba histolytica aldose reductase, putative 0.0032 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 1 1
Toxoplasma gondii aldose reductase, putative 0.0032 1 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0032 1 1
Onchocerca volvulus 0.0032 1 0.5
Echinococcus granulosus aldo keto reductase 0.0032 1 1
Leishmania major aldo-keto reductase-like protein 0.0032 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.3304 0.3304
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.3304 0.3304
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 1 1
Onchocerca volvulus 0.0032 1 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0032 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.3304 0.3304
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 1 1
Loa Loa (eye worm) oxidoreductase 0.0032 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.3304 0.3304
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0032 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0032 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0032 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0032 1 1
Trypanosoma cruzi aldo-keto reductase 0.0032 1 1
Leishmania major prostaglandin f synthase, putative 0.0032 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0032 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 1 1
Entamoeba histolytica aldose reductase, putative 0.0032 1 1
Onchocerca volvulus 0.0032 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 1 1
Echinococcus granulosus aldehyde reductase 0.0023 0.4977 0.2499
Loa Loa (eye worm) oxidoreductase 0.0032 1 1
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.3304 0.3304
Loa Loa (eye worm) oxidoreductase 0.0032 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.3304 0.3304
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 1 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0032 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.3304 0.3304
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0032 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 1 1
Giardia lamblia Aldose reductase 0.0032 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0032 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0032 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 1 1
Trypanosoma brucei prostaglandin f synthase 0.0032 1 1
Echinococcus granulosus hypothetical protein 0.0032 1 1
Echinococcus granulosus aldo keto reductase 0.0032 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 1 1
Mycobacterium ulcerans oxidoreductase 0.0032 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 1 1
Schistosoma mansoni pol-related 0.0032 1 1
Giardia lamblia Aldose reductase 0.0032 1 1
Loa Loa (eye worm) oxidoreductase 0.0032 1 1
Echinococcus multilocularis aldehyde reductase 0.0023 0.4977 0.2499
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 1 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 100 uM Cytotoxicity against mock-infected human MT4 cells by MTT assay ChEMBL. 18226533

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

No literature references available for this target.

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