Detailed information for compound 1372899

Basic information

Technical information
  • TDR Targets ID: 1372899
  • Name: N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2- yl]furan-2-carboxamide
  • MW: 265.331 | Formula: C12H15N3O2S
  • H donors: 1 H acceptors: 3 LogP: 2.95 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccco1)Nc1nnc(s1)CC(C)(C)C
  • InChi: 1S/C12H15N3O2S/c1-12(2,3)7-9-14-15-11(18-9)13-10(16)8-5-4-6-17-8/h4-6H,7H2,1-3H3,(H,13,15,16)
  • InChiKey: VSMWFOLUOJQVEX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-furancarboxamide
  • N-(5-neopentyl-1,3,4-thiadiazol-2-yl)-2-furamide
  • STK024279
  • BAS 05277126
  • Furan-2-carboxylic acid [5-(2,2-dimethyl-propyl)-[1,3,4]thiadiazol-2-yl]-amide
  • ZINC00298945

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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 granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
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 Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
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
Loa Loa (eye worm) prolyl oligopeptidase 0.1072 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0085 0.0293 0.0293
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0085 0.0293 0.5
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0361 0.3002 0.3002
Loa Loa (eye worm) hypothetical protein 0.0062 0.0071 0.0071
Loa Loa (eye worm) prolyl oligopeptidase 0.0085 0.0293 0.0293
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.1127 0.1127
Echinococcus multilocularis acylamino acid releasing enzyme 0.0085 0.0293 0.0293
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.1072 1 1
Echinococcus granulosus acylamino acid releasing enzyme 0.0085 0.0293 0.0293
Echinococcus multilocularis geminin 0.0205 0.1469 0.1469
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0361 0.3002 1
Brugia malayi prolyl oligopeptidase family protein 0.0085 0.0293 0.0293
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.0626 0.0626
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.1072 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.0293 0.0293
Echinococcus granulosus expressed conserved protein 0.0112 0.0555 0.0555
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0085 0.0293 0.0293
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0361 0.3002 1
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.1127 0.1127
Echinococcus granulosus Dipeptidyl peptidase 9 0.0361 0.3002 0.3002
Echinococcus multilocularis protein dispatched 1 0.0058 0.0029 0.0029
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0361 0.3002 1
Plasmodium falciparum peptidase, putative 0.0085 0.0293 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0293 0.5
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0085 0.0293 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0361 0.3002 0.3002
Loa Loa (eye worm) hypothetical protein 0.0085 0.0293 0.0293
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.0644 0.0644
Loa Loa (eye worm) hypothetical protein 0.0276 0.2166 0.2166
Echinococcus granulosus prolyl endopeptidase 0.0085 0.0293 0.0293
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0361 0.3002 1
Echinococcus granulosus geminin 0.0205 0.1469 0.1469
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.0626 0.0626
Giardia lamblia Alanyl dipeptidyl peptidase 0.0085 0.0293 0.5
Echinococcus multilocularis expressed conserved protein 0.0112 0.0555 0.0555
Echinococcus multilocularis prolyl endopeptidase 0.0085 0.0293 0.0293
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0085 0.0293 0.0293
Brugia malayi prolyl oligopeptidase family protein 0.0085 0.0293 0.0293
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.0626 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0085 0.0293 0.0293
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.1072 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.1469 0.1469
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0361 0.3002 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0085 0.0293 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0361 0.3002 1
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0085 0.0293 0.5
Giardia lamblia Alanyl dipeptidyl peptidase 0.0085 0.0293 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.1469 0.1469
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0085 0.0293 0.5
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0361 0.3002 0.3002
Loa Loa (eye worm) hypothetical protein 0.0119 0.0626 0.0626
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0085 0.0293 0.0293
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.0626 0.0626
Mycobacterium tuberculosis Probable peptidase 0.0085 0.0293 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.1072 1 1
Brugia malayi hypothetical protein 0.0276 0.2166 0.2166
Loa Loa (eye worm) hypothetical protein 0.0085 0.0293 0.0293
Plasmodium vivax hypothetical protein, conserved 0.0085 0.0293 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.6513 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 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) 16.3601 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 18.526 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) 25.9185 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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