Detailed information for compound 1601481

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 336.408 | Formula: C19H16N2O2S
  • H donors: 1 H acceptors: 1 LogP: 2.69 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)C1NC(=S)N(C2=C1C(=O)c1c2cccc1)C
  • InChi: 1S/C19H16N2O2S/c1-21-17-13-8-3-4-9-14(13)18(22)15(17)16(20-19(21)24)11-6-5-7-12(10-11)23-2/h3-10,16H,1-2H3,(H,20,24)
  • InChiKey: XYGCJFPIVHXCSK-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
Rattus norvegicus Transient receptor potential cation channel subfamily A member 1 Starlite/ChEMBL References
Homo sapiens transient receptor potential cation channel, subfamily A, member 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis ankyrin repeat protein Get druggable targets OG5_132409 All targets in OG5_132409
Schistosoma japonicum Transient receptor potential cation channel subfamily A member 1, putative Get druggable targets OG5_132409 All targets in OG5_132409
Schistosoma japonicum Transient receptor potential cation channel subfamily A member 1, putative Get druggable targets OG5_132409 All targets in OG5_132409
Schistosoma japonicum ko:K04984 transient receptor potential cation channel, subfamily A, member 1, putative Get druggable targets OG5_132409 All targets in OG5_132409
Echinococcus granulosus transient receptor potential cation channel Get druggable targets OG5_132409 All targets in OG5_132409
Schistosoma japonicum Transient receptor potential cation channel subfamily A member 1, putative Get druggable targets OG5_132409 All targets in OG5_132409
Schistosoma mansoni transient receptor potential cation channel subfamily A member Get druggable targets OG5_132409 All targets in OG5_132409
Echinococcus granulosus ankyrin repeat protein Get druggable targets OG5_132409 All targets in OG5_132409
Echinococcus multilocularis transient receptor potential cation channel Get druggable targets OG5_132409 All targets in OG5_132409

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
Loa Loa (eye worm) hypothetical protein 0.0004 0.0059 0.00000029421
Trichomonas vaginalis CMGC family protein kinase 0.0141 0.36 1
Brugia malayi olfactory channel protein osm-9 0.0004 0.0066 0.0022
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0141 0.36 1
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0141 0.36 0.3565
Brugia malayi intracellular kinase 0.0141 0.36 1
Entamoeba histolytica protein kinase domain containing protein 0.0141 0.36 0.5
Echinococcus granulosus protein kinase shaggy 0.0141 0.36 0.3565
Loa Loa (eye worm) hypothetical protein 0.0004 0.0059 0.00000029421
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0141 0.36 1
Giardia lamblia Kinase, CMGC GSK 0.0141 0.36 1
Echinococcus multilocularis calcium activated potassium channel 0.0005 0.0093 0.0035
Echinococcus multilocularis transient receptor potential cation channel 0.0004 0.0066 0.0008
Echinococcus granulosus short transient receptor potential channel 6 0.0004 0.0066 0.0008
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0141 0.36 1
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0141 0.36 1
Echinococcus granulosus calcium activated potassium channel 0.0005 0.0093 0.0035
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0141 0.36 0.3601
Echinococcus multilocularis ankyrin repeat protein 0.0384 0.9891 0.9891
Schistosoma mansoni transient receptor potential channel 0.0004 0.0066 0.0008
Plasmodium falciparum glycogen synthase kinase 3 0.0141 0.36 0.5
Loa Loa (eye worm) hypothetical protein 0.0004 0.0066 0.0022
Echinococcus multilocularis transient receptor potential cation channel 0.0004 0.0059 0.00000010479
Echinococcus granulosus transient receptor potential cation channel 0.0388 0.9992 1
Schistosoma mansoni transient receptor potential channel 0.0004 0.0059 0.00000010595
Plasmodium vivax glycogen synthase kinase 3, putative 0.0141 0.36 0.5
Schistosoma mansoni transient receptor potential channel 0.0004 0.0059 0.00000010595
Trichomonas vaginalis CMGC family protein kinase 0.0141 0.36 1
Trypanosoma brucei protein kinase, putative 0.0141 0.36 1
Echinococcus granulosus transient receptor potential cation channel 0.0004 0.0066 0.0008
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0141 0.36 0.3562
Echinococcus granulosus transient receptor potential cation channel 0.0004 0.0059 0.00000010487
Echinococcus multilocularis short transient receptor potential channel 6 0.0004 0.0066 0.0008
Echinococcus multilocularis protein kinase shaggy 0.0141 0.36 0.3562
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0141 0.36 1
Entamoeba histolytica protein kinase, putative 0.0141 0.36 0.5
Onchocerca volvulus 0.0141 0.36 1
Giardia lamblia Kinase, CMGC GSK 0.0141 0.36 1
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0384 0.9891 1
Entamoeba histolytica protein kinase domain containing protein 0.0141 0.36 0.5
Echinococcus granulosus ankyrin repeat protein 0.0384 0.9891 0.9898

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.003 uM Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay ChEMBL. 22222037
IC50 (functional) = 0.085 uM Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay ChEMBL. 22222037

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.

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