Detailed information for compound 1264977

Basic information

Technical information
  • TDR Targets ID: 1264977
  • Name: N-[2-(2-methylindol-1-yl)ethyl]-3,5-bis(trifl uoromethyl)benzamide
  • MW: 414.344 | Formula: C20H16F6N2O
  • H donors: 1 H acceptors: 1 LogP: 5.08 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NCCn1c(C)cc2c1cccc2
  • InChi: 1S/C20H16F6N2O/c1-12-8-13-4-2-3-5-17(13)28(12)7-6-27-18(29)14-9-15(19(21,22)23)11-16(10-14)20(24,25)26/h2-5,8-11H,6-7H2,1H3,(H,27,29)
  • InChiKey: YNGFDSZOARZLEG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(2-methyl-1-indolyl)ethyl]-3,5-bis(trifluoromethyl)benzamide
  • C281-0189
  • NCGC00107217-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens galactosylceramidase No references

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
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0243 0.2913 0.1468
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0268 0.0268
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0268 0.0129
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.0775 1 1
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0775 1 1
Schistosoma mansoni adenosylhomocysteinase 0.048 0.6063 0.6007
Schistosoma mansoni hypothetical protein 0.0166 0.1884 0.1768
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.0775 1 1
Leishmania major S-adenosylhomocysteine hydrolase 0.0775 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0268 0.0129
Schistosoma mansoni dihydrofolate reductase 0.013 0.1405 0.1282
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0268 0.0129
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0319 0.3923 0.293
Brugia malayi dihydrofolate reductase family protein 0.013 0.1405 0.1405
Loa Loa (eye worm) adenosylhomocysteinase 0.0775 1 1
Toxoplasma gondii adenosylhomocysteinase, putative 0.0775 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0319 0.3923 0.293
Echinococcus multilocularis geminin 0.0166 0.1884 0.1768
Plasmodium falciparum adenosylhomocysteinase 0.0775 1 1
Loa Loa (eye worm) thymidylate synthase 0.0319 0.3923 0.3923
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0449 0.5657 0.5657
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0449 0.5657 0.5657
Echinococcus granulosus adenosylhomocysteinase 0.0775 1 1
Echinococcus granulosus thymidylate synthase 0.0319 0.3923 0.3836
Echinococcus multilocularis dihydrofolate reductase 0.013 0.1405 0.1282
Schistosoma mansoni adenosylhomocysteinase 0.0775 1 1
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.0775 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0268 0.0129
Echinococcus multilocularis adenosylhomocysteinase 0.0775 1 1
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.0775 1 1
Echinococcus granulosus dihydrofolate reductase 0.013 0.1405 0.1282
Brugia malayi Dihydrofolate reductase 0.013 0.1405 0.1405
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.123 0.123
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0449 0.5657 0.5657
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.123 0.123
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0449 0.5657 0.5657
Schistosoma mansoni adenosylhomocysteinase 0.048 0.6063 0.6007
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0775 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0449 0.5657 0.5657
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0775 1 1
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0775 1 1
Brugia malayi MH2 domain containing protein 0.0117 0.123 0.123
Schistosoma mansoni adenosylhomocysteinase 0.048 0.6063 0.6007
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0268 0.0129
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0319 0.3923 0.3836
Echinococcus granulosus geminin 0.0166 0.1884 0.1768
Loa Loa (eye worm) dihydrofolate reductase 0.013 0.1405 0.1405
Brugia malayi thymidylate synthase 0.0319 0.3923 0.3923
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0268 0.0268
Mycobacterium ulcerans thymidylate synthase 0.0319 0.3923 0.293
Schistosoma mansoni hypothetical protein 0.0166 0.1884 0.1768
Schistosoma mansoni adenosylhomocysteinase 0.048 0.6063 0.6007
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0268 0.0129
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0268 0.0129
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.0775 1 1
Echinococcus multilocularis thymidylate synthase 0.0319 0.3923 0.3836
Chlamydia trachomatis dihydrofolate reductase 0.013 0.1405 0.5
Entamoeba histolytica adenosylhomocysteinase, putative 0.0775 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0152 0.1694 0.1694
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.0775 1 1
Onchocerca volvulus 0.0319 0.3923 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0152 0.1694 0.0336
Brugia malayi hypothetical protein 0.0152 0.1694 0.1694
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0449 0.5657 0.5657
Brugia malayi hypothetical protein 0.0035 0.0141 0.0141

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PubChem BioAssay. A Novel Cell-Based Assay to Identify Small Molecules for B -Galactocerebrosidase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference

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.

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