Detailed information for compound 1220844

Basic information

Technical information
  • TDR Targets ID: 1220844
  • Name: 1-[(3-methyl1-benzofuran-2-carbonyl)amino]-3- (4-nitrophenyl)urea
  • MW: 354.317 | Formula: C17H14N4O5
  • H donors: 3 H acceptors: 4 LogP: 3.02 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)[N+](=O)[O-])NNC(=O)c1oc2c(c1C)cccc2
  • InChi: 1S/C17H14N4O5/c1-10-13-4-2-3-5-14(13)26-15(10)16(22)19-20-17(23)18-11-6-8-12(9-7-11)21(24)25/h2-9H,1H3,(H,19,22)(H2,18,20,23)
  • InChiKey: AKRPDAHAWAGBMC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[(3-methylbenzofuran-2-carbonyl)amino]-3-(4-nitrophenyl)urea
  • 1-[[(3-methyl-2-benzofuranyl)-oxomethyl]amino]-3-(4-nitrophenyl)urea
  • 1-[(3-methyl-1-benzofuran-2-yl)carbonylamino]-3-(4-nitrophenyl)urea
  • IVK/1637773
  • ZINC05041841

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma 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
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Bile acid receptor homolog 0.0012 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 1 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 1 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 1 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 1 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 1 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0012 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 1 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0012 1 1
Echinococcus granulosus FTZ F1 alpha 0.0012 1 1
Brugia malayi steroid hormone receptor 0.0012 1 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 1 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 1 1
Mycobacterium tuberculosis Bacterioferritin BfrB 0.001 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 1 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 1 1
Schistosoma mansoni coup transcription factor 0.0012 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 1 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 1 0.5
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.001 0 0.5
Mycobacterium ulcerans bacterioferritin BfrA 0.001 0 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 1 1
Treponema pallidum bacterioferrin (TpF1) 0.001 0 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0012 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 1 0.5
Onchocerca volvulus 0.0012 1 0.5
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 1 1
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0 0.5
Mycobacterium ulcerans bacterioferritin BfrB 0.001 0 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 1 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 1 1
Schistosoma mansoni nuclear hormone receptor 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 1 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 1 1
Brugia malayi nuclear hormone receptor 0.0012 1 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 1 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 0.5
Brugia malayi nuclear receptor NHR-88 0.0012 1 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0012 1 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 1 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 1 0.5
Trichomonas vaginalis ferritin, putative 0.001 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 1 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0012 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 1 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0012 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2617 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) 1.5849 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 7.9433 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) = 12.5893 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) 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
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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