Detailed information for compound 1279515

Basic information

Technical information
  • TDR Targets ID: 1279515
  • Name: N-(2-methoxyphenyl)-2-(1-methyltetrazol-5-yl) sulfanylpropanamide
  • MW: 293.345 | Formula: C12H15N5O2S
  • H donors: 1 H acceptors: 4 LogP: 1.69 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1NC(=O)C(Sc1nnnn1C)C
  • InChi: 1S/C12H15N5O2S/c1-8(20-12-14-15-16-17(12)2)11(18)13-9-6-4-5-7-10(9)19-3/h4-8H,1-3H3,(H,13,18)
  • InChiKey: BBGWEHUIQBRBGI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-propanamide
  • N-(2-methoxyphenyl)-2-[(1-methyl-5-tetrazolyl)thio]propanamide
  • N-(2-methoxyphenyl)-2-[(1-methyltetrazol-5-yl)thio]propionamide
  • N-(2-methoxyphenyl)-2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]propanamide
  • MLS000056415
  • SMR000067396
  • T5265420

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor 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) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni myelin transcription factor 1 myt1 0.0093 0.0806 0.0674
Echinococcus granulosus chromobox protein 2 0.0191 0.2028 0.3253
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0563 0.0728
Schistosoma mansoni sex comb on midleg homolog 0.0257 0.2856 0.2754
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0563 0.5
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0093 0.0806 0.1147
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.0317 0.3599 0.5962
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0111 0.1026 0.1527
Brugia malayi mbt repeat family protein 0.0268 0.2986 0.5001
Echinococcus granulosus lysine specific demethylase 5A 0.009 0.0772 0.1089
Echinococcus multilocularis polycomb protein SCMH1 0.0257 0.2856 0.4682
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0373 0.4294 0.4212
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0111 0.1026 0.1527
Schistosoma mansoni jumonji/arid domain-containing protein 0.009 0.0772 0.064
Plasmodium falciparum JmjC domain-containing protein, putative 0.0028 0 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.009 0.0772 0.064
Brugia malayi follicle stimulating hormone receptor 0.0282 0.3167 0.5415
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0505 0.5941 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.0373 0.4294 0.7161
Loa Loa (eye worm) hypothetical protein 0.0443 0.5167 1
Echinococcus granulosus SAM and MBT domain containing protein 0.0373 0.4294 0.7161
Echinococcus granulosus polycomb protein SCMH1 0.0257 0.2856 0.4682
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0563 0.0428
Echinococcus granulosus histone acetyltransferase MYST2 0.0093 0.0806 0.1147
Schistosoma mansoni hypothetical protein 0.0317 0.3599 0.3507
Loa Loa (eye worm) mbt repeat family protein 0.0268 0.2986 0.5001
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0282 0.3167 0.5415
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.0317 0.3599 0.5962
Loa Loa (eye worm) jmjC domain-containing protein 0.0133 0.1302 0.1139
Plasmodium vivax JmjC domain containing protein 0.0028 0 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0563 1
Schistosoma mansoni sex comb on midleg homolog 0.0257 0.2856 0.2754
Toxoplasma gondii PLU-1 family protein 0.0043 0.0179 0.2669
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0563 0.0728
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0443 0.5167 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0563 0.5
Echinococcus multilocularis lysine specific demethylase 5A 0.0075 0.0585 0.0766
Brugia malayi jmjC domain containing protein 0.0133 0.1302 0.1139
Brugia malayi mbt repeat family protein 0.0443 0.5167 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0563 0.5
Echinococcus multilocularis chromobox protein 2 0.0191 0.2028 0.3253
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0563 0.0428
Echinococcus multilocularis histone acetyltransferase MYST2 0.0093 0.0806 0.1147
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0563 0.5
Schistosoma mansoni chromobox protein 0.0191 0.2028 0.1914
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0563 0.5
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0505 0.5941 1
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0093 0.0806 0.1147

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 11.6891 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 (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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