Detailed information for compound 1407463

Basic information

Technical information
  • TDR Targets ID: 1407463
  • Name: N-(1,3-benzothiazol-2-yl)-2-[[5-(2-methylfura n-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetami de
  • MW: 372.421 | Formula: C16H12N4O3S2
  • H donors: 1 H acceptors: 4 LogP: 3.42 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1nc2c(s1)cccc2)CSc1nnc(o1)c1ccoc1C
  • InChi: 1S/C16H12N4O3S2/c1-9-10(6-7-22-9)14-19-20-16(23-14)24-8-13(21)18-15-17-11-4-2-3-5-12(11)25-15/h2-7H,8H2,1H3,(H,17,18,21)
  • InChiKey: FISHXSJIKGOBDN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(1,3-benzothiazol-2-yl)-2-[[5-(2-methyl-3-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
  • N-(1,3-benzothiazol-2-yl)-2-[[5-(2-methyl-3-furyl)-1,3,4-oxadiazol-2-yl]thio]acetamide
  • N-(1,3-benzothiazol-2-yl)-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamide
  • BAS 10851969
  • MLS000559560
  • N-Benzothiazol-2-yl-2-[5-(2-methyl-furan-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
  • SMR000149676
  • STK273572
  • ZINC02230770

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus microtubule associated protein 2 0.0833 0.0862 0.2396
Schistosoma mansoni hypothetical protein 0.0241 0.0106 0.0295
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0241 0.0106 0.0106
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.0119 0.0119
Onchocerca volvulus 0.0241 0.0106 0.6507
Echinococcus granulosus leukotriene A 4 hydrolase 0.2976 0.3598 1
Echinococcus multilocularis inhibitor of apoptosis protein 0.0241 0.0106 0.0295
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0241 0.0106 0.0295
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.0862 0.2396
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.2976 0.3598 1
Brugia malayi Pre-SET motif family protein 0.0251 0.0119 0.0119
Brugia malayi hypothetical protein 0.1368 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.0241 0.0106 0.0106
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0241 0.0106 0.0106
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0241 0.0106 0.0295
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.0862 0.2396
Loa Loa (eye worm) hypothetical protein 0.0241 0.0106 0.0106
Onchocerca volvulus Deterin homolog 0.0241 0.0106 0.6507
Trichomonas vaginalis set domain proteins, putative 0.0286 0.0163 1
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0241 0.0106 0.0295
Schistosoma mansoni inhibitor of apoptosis protein 0.0241 0.0106 0.0295
Loa Loa (eye worm) leukotriene A4 hydrolase 0.2976 0.3598 0.3598
Echinococcus granulosus inhibitor of apoptosis protein 0.0241 0.0106 0.0295
Echinococcus multilocularis leukotriene A 4 hydrolase 0.2976 0.3598 1
Onchocerca volvulus 0.0286 0.0163 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.1048 0.2914

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 2.5119 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) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 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) 13.1154 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) 15.8489 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) 16.3601 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) 25.929 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) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] 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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