Detailed information for compound 1448336

Basic information

Technical information
  • TDR Targets ID: 1448336
  • Name: 2-naphthalen-1-yl-N-[(5E)-4-oxo-5-(pyridin-3- ylmethylidene)-2-sulfanylidene-1,3-thiazolidi n-3-yl]acetamide
  • MW: 405.493 | Formula: C21H15N3O2S2
  • H donors: 1 H acceptors: 3 LogP: 4.26 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1cccc2c1cccc2)NN1C(=S)S/C(=C/c2cccnc2)/C1=O
  • InChi: 1S/C21H15N3O2S2/c25-19(12-16-8-3-7-15-6-1-2-9-17(15)16)23-24-20(26)18(28-21(24)27)11-14-5-4-10-22-13-14/h1-11,13H,12H2,(H,23,25)/b18-11+
  • InChiKey: SEQRGEPIKUAELY-WOJGMQOQSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(1-naphthyl)-N-[(5E)-4-oxo-5-(3-pyridylmethylene)-2-thioxo-thiazolidin-3-yl]acetamide
  • 2-(1-naphthyl)-N-[(5E)-4-oxo-5-(3-pyridylmethylene)-2-thioxo-3-thiazolidinyl]acetamide
  • N-[(5E)-4-keto-5-(3-pyridylmethylene)-2-thioxo-thiazolidin-3-yl]-2-(1-naphthyl)acetamide
  • 2-naphthalen-1-yl-N-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanamide
  • T0502-7690
  • MLS000392308
  • SMR000261268
  • ZINC05523853

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 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
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 multilocularis cyclin 0.1922 0.4486 1
Trypanosoma cruzi cyclin, putative 0.1728 0.377 0.5
Echinococcus granulosus cyclin dependent kinase 9 0.136 0.2416 0.3742
Trypanosoma cruzi CYC2-like cyclin, putative 0.1728 0.377 0.5
Trichomonas vaginalis cyclins, putative 0.1728 0.377 1
Schistosoma mansoni kinase 0.136 0.2416 0.3742
Schistosoma mansoni cyclin B 0.1728 0.377 0.7835
Echinococcus multilocularis cyclin dependent kinase 9 0.1596 0.3283 0.6364
Trypanosoma cruzi cyclin 6, putative 0.1728 0.377 0.5
Entamoeba histolytica hypothetical protein 0.1497 0.2922 0.6727
Onchocerca volvulus 0.1728 0.377 0.5
Loa Loa (eye worm) cyclin domain-containing protein 0.342 1 1
Echinococcus multilocularis oligomeric golgi complex subunit 3 0.1922 0.4486 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.1728 0.377 0.2938
Trichomonas vaginalis cyclins, putative 0.1728 0.377 1
Trichomonas vaginalis cyclin B, putative 0.1728 0.377 1
Loa Loa (eye worm) hypothetical protein 0.1728 0.377 0.377
Plasmodium falciparum cyclin 0.1024 0.1178 0.5
Echinococcus multilocularis cyclin B 0.1728 0.377 0.7835
Echinococcus granulosus cyclin B 0.1728 0.377 0.7835
Trichomonas vaginalis cyclins, putative 0.1728 0.377 1
Brugia malayi cyclin-dependent kinase 9 0.136 0.2416 0.1403
Trypanosoma brucei mitotic cyclin 6 0.1728 0.377 0.5
Trichomonas vaginalis cyclin B, putative 0.1728 0.377 1
Loa Loa (eye worm) cyclin C 0.1922 0.4486 0.4486
Trichomonas vaginalis cyclin B, putative 0.1728 0.377 1
Trichomonas vaginalis cyclin H, putative 0.1497 0.2922 0.6727
Echinococcus granulosus oligomeric golgi complex subunit 3 0.1922 0.4486 1
Leishmania major cyclin 0.1728 0.377 0.5
Entamoeba histolytica protein kinase domain containing protein 0.136 0.2416 0.4776
Echinococcus granulosus cyclin 0.1922 0.4486 1
Schistosoma mansoni serine/threonine protein kinase 0.136 0.2416 0.3742
Brugia malayi Cyclin, N-terminal domain containing protein 0.1728 0.377 0.2938
Entamoeba histolytica cyclin, putative 0.1728 0.377 1
Brugia malayi Cyclin C 0.1922 0.4486 0.375
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.1728 0.377 0.5
Trypanosoma cruzi cyclin, putative 0.1728 0.377 0.5
Loa Loa (eye worm) hypothetical protein 0.1728 0.377 0.377
Giardia lamblia G2/mitotic-specific cyclin B 0.1728 0.377 1
Schistosoma mansoni g1/s-specific cyclin C 0.1922 0.4486 1
Trichomonas vaginalis cyclin A, putative 0.1728 0.377 1
Echinococcus multilocularis cyclin dependent kinase 9 0.136 0.2416 0.3742
Trichomonas vaginalis cyclins, putative 0.1028 0.1192 0.0057
Echinococcus granulosus cyclin dependent kinase 9 0.1596 0.3283 0.6364
Loa Loa (eye worm) cyclin domain-containing protein 0.1024 0.1178 0.1178
Trichomonas vaginalis cyclins, putative 0.1728 0.377 1
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase 0.136 0.2416 0.2416
Trichomonas vaginalis cyclin B, putative 0.1728 0.377 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 50.1187 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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