Detailed information for compound 1441303

Basic information

Technical information
  • TDR Targets ID: 1441303
  • Name: 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4 -prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-( phenylmethyl)acetamide
  • MW: 467.63 | Formula: C22H21N5OS3
  • H donors: 1 H acceptors: 4 LogP: 4.69 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCn1c(SCC(=O)NCc2ccccc2)nnc1CSc1nc2c(s1)cccc2
  • InChi: 1S/C22H21N5OS3/c1-2-12-27-19(14-30-22-24-17-10-6-7-11-18(17)31-22)25-26-21(27)29-15-20(28)23-13-16-8-4-3-5-9-16/h2-11H,1,12-15H2,(H,23,28)
  • InChiKey: BPSFRTUQWUQAFB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[4-allyl-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylmethyl)acetamide
  • 2-[[4-allyl-5-[(1,3-benzothiazol-2-ylthio)methyl]-1,2,4-triazol-3-yl]thio]-N-(phenylmethyl)acetamide
  • 2-[[4-allyl-5-[(1,3-benzothiazol-2-ylthio)methyl]-1,2,4-triazol-3-yl]thio]-N-(benzyl)acetamide
  • 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylmethyl)ethanamide
  • T0509-2467
  • 2-({4-allyl-5-[(1,3-benzothiazol-2-ylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-benzylacetamide
  • Oprea1_156955
  • SMR000141131
  • MLS000533686

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Chlamydia trachomatis sulfite reductase 0.0035 0.3259 0.5
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.005 0.6389 0.8159
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0756 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0035 0.3259 0.3259
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0756 0.0325
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.747 0.747
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0056 0.7713 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0056 0.7713 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.747 0.747
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0067 1 1
Loa Loa (eye worm) hypothetical protein 0.0067 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0056 0.7713 0.7713
Brugia malayi FAD binding domain containing protein 0.0056 0.7713 0.7713
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0756 0.0756
Loa Loa (eye worm) FAD binding domain-containing protein 0.0056 0.7713 0.7713
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0056 0.7713 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0035 0.3259 0.3259
Plasmodium falciparum nitric oxide synthase, putative 0.0056 0.7713 1
Schistosoma mansoni hypothetical protein 0.0041 0.4562 0.4562
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0756 0.0325
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0756 0.0756
Echinococcus multilocularis acetylcholinesterase 0.0067 1 1
Echinococcus multilocularis acetylcholinesterase 0.0067 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0756 0.0325
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0756 0.0325
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0756 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.7713 0.7713
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.747 0.747
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.8494 0.8494
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.8494 0.8494
Echinococcus multilocularis methionine synthase reductase 0.0035 0.3259 0.3259
Echinococcus granulosus carboxylesterase 5A 0.0067 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.8494 0.8494
Loa Loa (eye worm) carboxylesterase 0.0067 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0756 0.0325
Plasmodium vivax flavodoxin domain containing protein 0.005 0.6389 0.8159
Loa Loa (eye worm) flavodoxin family protein 0.0022 0.0523 0.0523
Loa Loa (eye worm) hypothetical protein 0.0041 0.4562 0.4562
Leishmania major cytochrome P450 reductase, putative 0.005 0.6389 0.8159
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0056 0.7713 0.7713
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0056 0.7713 0.7713
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.4562 0.4562
Echinococcus multilocularis carboxylesterase 5A 0.0067 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0756 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0056 0.7713 1
Loa Loa (eye worm) hypothetical protein 0.0067 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0056 0.7713 1
Schistosoma mansoni cytochrome P450 reductase 0.0056 0.7713 0.7713
Schistosoma mansoni ap endonuclease 0.0023 0.0756 0.0756
Trypanosoma cruzi p450 reductase, putative 0.0056 0.7713 1
Schistosoma mansoni diflavin oxidoreductase 0.0028 0.1846 0.1846
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.747 0.747
Loa Loa (eye worm) hypothetical protein 0.006 0.8494 0.8494
Schistosoma mansoni NADPH flavin oxidoreductase 0.0028 0.1935 0.1935
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0056 0.7713 0.7713
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0056 0.7713 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0056 0.7713 1
Schistosoma mansoni ap endonuclease 0.0023 0.0756 0.0756
Echinococcus granulosus acetylcholinesterase 0.0067 1 1
Brugia malayi flavodoxin family protein 0.0022 0.0523 0.0523
Trichomonas vaginalis sulfite reductase, putative 0.0056 0.7713 1
Giardia lamblia Nitric oxide synthase, inducible 0.005 0.6389 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0056 0.7713 1
Brugia malayi FAD binding domain containing protein 0.0035 0.3259 0.3259
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.747 0.747
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.747 0.747
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0756 0.0325
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0056 0.7713 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0067 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.747 0.747
Brugia malayi Carboxylesterase family protein 0.0067 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0056 0.7713 1
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0756 0.0756
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0756 0.0325
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.747 0.747
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0756 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0756 0.0756
Toxoplasma gondii flavodoxin domain-containing protein 0.0028 0.1846 1
Brugia malayi flavodoxin family protein 0.0056 0.7713 0.7713
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.747 0.747
Toxoplasma gondii flavodoxin domain-containing protein 0.0028 0.1846 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0756 0.0325
Echinococcus granulosus methionine synthase reductase 0.0035 0.3259 0.3259
Echinococcus granulosus acetylcholinesterase 0.0067 1 1
Leishmania major p450 reductase, putative 0.0056 0.7713 1
Giardia lamblia Hypothetical protein 0.005 0.6389 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0089 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 35.4813 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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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