Detailed information for compound 1414772

Basic information

Technical information
  • TDR Targets ID: 1414772
  • Name: N-[[5-(2-oxo-2-phenylethyl)sulfanyl-1,3,4-oxa diazol-2-yl]methyl]thiophene-2-carboxamide
  • MW: 359.423 | Formula: C16H13N3O3S2
  • H donors: 1 H acceptors: 4 LogP: 2.83 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1)CSc1nnc(o1)CNC(=O)c1cccs1
  • InChi: 1S/C16H13N3O3S2/c20-12(11-5-2-1-3-6-11)10-24-16-19-18-14(22-16)9-17-15(21)13-7-4-8-23-13/h1-8H,9-10H2,(H,17,21)
  • InChiKey: FLDXRHWGYKFVCT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[[5-(2-oxo-2-phenyl-ethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide
  • N-[[5-[(2-oxo-2-phenylethyl)thio]-1,3,4-oxadiazol-2-yl]methyl]-2-thiophenecarboxamide
  • N-[[5-[(2-keto-2-phenyl-ethyl)thio]-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide
  • SMR000026175
  • MLS000091625
  • N-({5-[(2-oxo-2-phenylethyl)thio]-1,3,4-oxadiazol-2-yl}methyl)thiophene-2-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0072 0.0624 0.5
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.0624 0.5
Echinococcus multilocularis muscleblind protein 0.018 0.5362 0.5137
Echinococcus multilocularis muscleblind protein 1 0.018 0.5362 0.5137
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0072 0.0624 0.0148
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0072 0.0624 1
Brugia malayi Pre-SET motif family protein 0.0251 0.8476 0.8494
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0072 0.0624 0.0148
Brugia malayi hypothetical protein 0.0286 0.9979 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.0484 0.0485
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.0624 0.5
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.0624 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 0.9979 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0072 0.0624 0.0626
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0069 0.0484 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.5362 0.524
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.9979 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.0484 0.7755
Trichomonas vaginalis set domain proteins, putative 0.0286 1 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8476 0.8451
Loa Loa (eye worm) DEAH box polypeptide 35 0.0223 0.7212 0.7148
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.9979 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0072 0.0624 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.0484 0.5
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0072 0.0624 0.0356
Loa Loa (eye worm) hypothetical protein 0.018 0.5362 0.524
Brugia malayi Probable ATP-dependent helicase DHX35 0.0223 0.7212 0.7228
Brugia malayi Muscleblind-like protein 0.018 0.5362 0.5373
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.0484 0.5
Loa Loa (eye worm) hypothetical protein 0.0223 0.7212 0.7148
Echinococcus granulosus muscleblind protein 0.018 0.5362 0.5137

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.2387 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 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
Potency (functional) 14.7157 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 (binding) 19.9526 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 39.8107 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) 39.8107 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 50.1187 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

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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