Detailed information for compound 1338800

Basic information

Technical information
  • TDR Targets ID: 1338800
  • Name: N-[[3-methoxy-2-(phenylmethoxy)phenyl]methyl] -2-(1-methyltetrazol-5-yl)sulfanylethanamine
  • MW: 385.483 | Formula: C19H23N5O2S
  • H donors: 1 H acceptors: 3 LogP: 2.91 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1OCc1ccccc1)CNCCSc1nnnn1C
  • InChi: 1S/C19H23N5O2S/c1-24-19(21-22-23-24)27-12-11-20-13-16-9-6-10-17(25-2)18(16)26-14-15-7-4-3-5-8-15/h3-10,20H,11-14H2,1-2H3
  • InChiKey: VIQIHFAWPDAXJP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[[3-methoxy-2-(phenylmethoxy)phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanyl-ethanamine
  • N-[[3-methoxy-2-(phenylmethoxy)phenyl]methyl]-2-[(1-methyl-5-tetrazolyl)thio]ethanamine
  • [2-(benzyloxy)-3-methoxy-benzyl]-[2-[(1-methyltetrazol-5-yl)thio]ethyl]amine
  • N-[[3-methoxy-2-(phenylmethoxy)phenyl]methyl]-2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethanamine
  • AN-465/42837349
  • N-[2-(benzyloxy)-3-methoxybenzyl]-N-{2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]ethyl}amine
  • ASN 12422705
  • NCGC00103031-01
  • STK291311

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0291 0.0763 0.1676
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0291 0.0763 0.1286
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0818 0.3385 0.3385
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0291 0.0763 0.0763
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0291 0.0763 0.0763
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1554 0.7047 1
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0291 0.0763 0.0763
Brugia malayi MH2 domain containing protein 0.0144 0.0032 0.0034
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0818 0.3385 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.2147 1 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0818 0.3385 0.3385
Trypanosoma cruzi acetyl-CoA carboxylase 0.1329 0.593 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0818 0.3385 1
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0185 0.0235 0.0396
Schistosoma mansoni pyruvate carboxylase 0.0818 0.3385 0.3385
Brugia malayi Carboxyl transferase domain containing protein 0.2072 0.9626 1
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0291 0.0763 0.0763
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0818 0.3385 1
Trypanosoma brucei unspecified product 0.0538 0.1991 0.1991
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0818 0.3385 1
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0185 0.0235 0.0333
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0818 0.3385 1
Trichomonas vaginalis heat shock protein, putative 0.0138 0 0.5
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0185 0.0235 0.0235
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0291 0.0763 0.1676
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0818 0.3385 0.3385
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0185 0.0235 0.0396
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0291 0.0763 0.1676
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0818 0.3385 0.3385
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.2147 1 1
Schistosoma mansoni aspartate carbamoyltransferase 0.0185 0.0235 0.0235
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.2147 1 1
Plasmodium falciparum carbamoyl phosphate synthetase 0.0185 0.0235 0.0333
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0366 0.1137 1
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0291 0.0763 0.1676
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0032 0.0034
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0291 0.0763 0.1676
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0291 0.0763 0.1286
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0818 0.3385 0.5708
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0818 0.3385 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0291 0.0763 0.1286
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0366 0.1137 1
Trypanosoma brucei acetyl-CoA carboxylase 0.2147 1 1
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0185 0.0235 0.0235
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0291 0.0763 0.0763
Chlamydia trachomatis biotin carboxylase 0.0743 0.3011 1
Leishmania major carboxylase, putative 0.0818 0.3385 0.3385
Leishmania major acetyl-CoA carboxylase, putative 0.2147 1 1
Toxoplasma gondii pyruvate carboxylase 0.0818 0.3385 0.3385
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0291 0.0763 0.0763
Schistosoma mansoni acetyl-CoA carboxylase 0.2147 1 1
Mycobacterium ulcerans pyruvate carboxylase 0.0818 0.3385 1
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0185 0.0235 0.0235
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0291 0.0763 0.0763
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0291 0.0763 0.1676
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0818 0.3385 0.3385
Toxoplasma gondii carbamoylphosphate synthetase 0.0185 0.0235 0.0235
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0818 0.3385 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1554 0.7047 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0818 0.3385 0.3385
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0818 0.3385 0.3385
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0032 0.0034
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0818 0.3385 0.5708
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.2072 0.9626 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0291 0.0763 0.1676
Leishmania major carbamoyl-phosphate synthase, putative 0.0185 0.0235 0.0235

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.122 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 2.5119 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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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