Detailed information for compound 1371808

Basic information

Technical information
  • TDR Targets ID: 1371808
  • Name: 2-[[5-[(2-methylphenyl)amino]-1,3,4-thiadiazo l-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)aceta mide
  • MW: 376.519 | Formula: C16H16N4OS3
  • H donors: 2 H acceptors: 3 LogP: 4.01 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1cccs1)CSc1nnc(s1)Nc1ccccc1C
  • InChi: 1S/C16H16N4OS3/c1-11-5-2-3-7-13(11)18-15-19-20-16(24-15)23-10-14(21)17-9-12-6-4-8-22-12/h2-8H,9-10H2,1H3,(H,17,21)(H,18,19)
  • InChiKey: OFZIRWHVPXRPSF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[5-[(2-methylphenyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-thienylmethyl)acetamide
  • 2-[[5-[(2-methylphenyl)amino]-1,3,4-thiadiazol-2-yl]thio]-N-(2-thienylmethyl)acetamide
  • 2-[[5-[(2-methylphenyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)ethanamide
  • MLS000388769
  • SMR000254942
  • ZINC03465427
  • T5398070

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL 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
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum flavodoxin 0.0055 0.1684 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0144 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0144 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0144 1 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.2523 0.101
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.2523 0.101
Leishmania major cytochrome P450 reductase, putative 0.0128 0.8469 0.8159
Loa Loa (eye worm) flavodoxin family protein 0.0055 0.1684 0.1356
Giardia lamblia Nitric oxide synthase, inducible 0.0128 0.8469 0.5
Leishmania major p450 reductase, putative 0.0144 1 1
Brugia malayi flavodoxin family protein 0.0055 0.1684 0.1356
Loa Loa (eye worm) hypothetical protein 0.006 0.216 0.1851
Loa Loa (eye worm) FAD binding domain-containing protein 0.0089 0.4848 0.4645
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0144 1 1
Giardia lamblia Hypothetical protein 0.0128 0.8469 0.5
Plasmodium vivax flavodoxin domain containing protein 0.0128 0.8469 0.8159
Echinococcus multilocularis methionine synthase reductase 0.0089 0.4848 0.4848
Schistosoma mansoni cytochrome P450 reductase 0.0144 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0073 0.3317 0.3054
Plasmodium falciparum nitric oxide synthase, putative 0.0144 1 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0128 0.8469 0.8159
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0144 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0144 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0071 0.3215 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0144 1 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.2523 0.101
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.216 0.1851
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0101 0.5995 0.5995
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0064 0.2523 0.2523
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0064 0.2523 0.2523
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0144 1 1
Trypanosoma cruzi p450 reductase, putative 0.0144 1 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0064 0.2523 0.2229
Schistosoma mansoni retinoic acid receptor RXR 0.0105 0.6366 0.6222
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0105 0.6366 0.6366
Echinococcus granulosus methionine synthase reductase 0.0089 0.4848 0.4848
Chlamydia trachomatis sulfite reductase 0.0089 0.4848 0.5
Schistosoma mansoni diflavin oxidoreductase 0.0071 0.3215 0.2947
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0144 1 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0144 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0144 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0089 0.4848 0.4645
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0144 1 1
Loa Loa (eye worm) hypothetical protein 0.0144 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0144 1 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0064 0.2523 0.2229
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0144 1 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0064 0.2523 0.101
Toxoplasma gondii flavodoxin domain-containing protein 0.0071 0.3215 0.5
Brugia malayi FAD binding domain containing protein 0.0089 0.4848 0.4645
Trichomonas vaginalis sulfite reductase, putative 0.0144 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.216 0.1851
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0064 0.2523 0.2229
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0064 0.2523 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.216 0.1851
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0144 1 1
Brugia malayi FAD binding domain containing protein 0.0144 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 4.1475 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 5.2213 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) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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