Detailed information for compound 1458111

Basic information

Technical information
  • TDR Targets ID: 1458111
  • Name: 4-cyano-N,N,3-trimethyl-5-[(3-nitrobenzoyl)am ino]thiophene-2-carboxamide
  • MW: 358.372 | Formula: C16H14N4O4S
  • H donors: 1 H acceptors: 5 LogP: 3.03 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(NC(=O)c2cccc(c2)[N+](=O)[O-])sc(c1C)C(=O)N(C)C
  • InChi: 1S/C16H14N4O4S/c1-9-12(8-17)15(25-13(9)16(22)19(2)3)18-14(21)10-5-4-6-11(7-10)20(23)24/h4-7H,1-3H3,(H,18,21)
  • InChiKey: FCURHHJGEFBJEX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-cyano-N,N,3-trimethyl-5-[[(3-nitrophenyl)-oxomethyl]amino]-2-thiophenecarboxamide
  • 4-cyano-N,N,3-trimethyl-5-[(3-nitrophenyl)carbonylamino]thiophene-2-carboxamide
  • 4-cyano-5-({3-nitrobenzoyl}amino)-N,N,3-trimethylthiophene-2-carboxamide
  • MLS000538154
  • SMR000159717
  • IVK/9162492
  • AK-968/40707672
  • ZINC00669045

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis hexokinase 0.018 1 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0312 0.0312
Echinococcus granulosus hexokinase 0.018 1 1
Brugia malayi intermediate filament protein 0.0033 0.1212 0.1212
Onchocerca volvulus 0.0113 0.6003 0.6003
Schistosoma mansoni lamin 0.0033 0.1212 0.1212
Treponema pallidum hexokinase (hxk) 0.018 1 0.5
Loa Loa (eye worm) hexokinase 0.018 1 1
Echinococcus granulosus lamin 0.0033 0.1212 0.1212
Loa Loa (eye worm) intermediate filament protein 0.0033 0.1212 0.1212
Echinococcus granulosus hexokinase 0.018 1 1
Echinococcus multilocularis lamin dm0 0.0033 0.1212 0.1212
Trypanosoma cruzi hexokinase, putative 0.018 1 0.5
Schistosoma mansoni lamin 0.0033 0.1212 0.1212
Leishmania major hexokinase, putative 0.018 1 0.5
Toxoplasma gondii hexokinase 0.018 1 0.5
Onchocerca volvulus 0.0033 0.1212 0.1212
Plasmodium vivax hexokinase, putative 0.018 1 0.5
Loa Loa (eye worm) hexokinase type II 0.018 1 1
Trypanosoma brucei hexokinase 0.018 1 0.5
Entamoeba histolytica hexokinase 2 0.018 1 0.5
Onchocerca volvulus 0.018 1 1
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0016 0.0209 0.0209
Brugia malayi Hexokinase family protein 0.0113 0.6003 0.6003
Loa Loa (eye worm) hypothetical protein 0.0123 0.659 0.659
Echinococcus granulosus lamin dm0 0.0033 0.1212 0.1212
Entamoeba histolytica hexokinase 1 0.018 1 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.1212 0.1212
Echinococcus multilocularis hexokinase 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0174 0.0174
Schistosoma mansoni intermediate filament proteins 0.0033 0.1212 0.1212
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0016 0.0209 0.0209
Echinococcus multilocularis lamin 0.0033 0.1212 0.1212
Loa Loa (eye worm) hypothetical protein 0.0015 0.0174 0.0174
Plasmodium falciparum hexokinase 0.018 1 0.5
Loa Loa (eye worm) hexokinase 0.0113 0.6003 0.6003
Loa Loa (eye worm) hexokinase 0.0056 0.2592 0.2592
Brugia malayi hexokinase type II 0.0057 0.2684 0.2684
Onchocerca volvulus 0.018 1 1
Echinococcus granulosus hexokinase 0.018 1 1
Echinococcus multilocularis musashi 0.0033 0.1212 0.1212
Loa Loa (eye worm) hexokinase 0.018 1 1
Onchocerca volvulus Hexokinase homolog 0.0113 0.6003 0.6003
Brugia malayi Hexokinase family protein 0.018 1 1
Leishmania major hexokinase, putative 0.018 1 0.5
Trypanosoma brucei hexokinase 0.018 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.1177 0.1177
Brugia malayi Hexokinase family protein 0.0056 0.2592 0.2592
Onchocerca volvulus 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0209 0.0209
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0312 0.0312
Loa Loa (eye worm) hypothetical protein 0.0057 0.2684 0.2684
Echinococcus granulosus hexokinase type 2 0.018 1 1
Trypanosoma brucei hexokinase, putative 0.018 1 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.1212 0.1212
Schistosoma mansoni hexokinase 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.1212 0.1212
Echinococcus granulosus intermediate filament protein 0.0033 0.1212 0.1212
Trypanosoma cruzi hexokinase, putative 0.018 1 0.5
Onchocerca volvulus 0.0033 0.1212 0.1212
Loa Loa (eye worm) hypothetical protein 0.0057 0.2684 0.2684
Echinococcus multilocularis hexokinase 0.018 1 1
Echinococcus multilocularis hexokinase type 2 0.018 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 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) 32.6427 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 Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 112.2018 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) 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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