Detailed information for compound 1457911

Basic information

Technical information
  • TDR Targets ID: 1457911
  • Name: 2-[(4-methylphenyl)amino]-5-nitrocyclohepta-2 ,4,6-trien-1-one
  • MW: 256.257 | Formula: C14H12N2O3
  • H donors: 1 H acceptors: 3 LogP: 3.26 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)Nc1ccc(ccc1=O)[N+](=O)[O-]
  • InChi: 1S/C14H12N2O3/c1-10-2-4-11(5-3-10)15-13-8-6-12(16(18)19)7-9-14(13)17/h2-9H,1H3,(H,15,17)
  • InChiKey: NBHUALIFNSDNBD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(4-methylphenyl)amino]-5-nitro-cyclohepta-2,4,6-trien-1-one
  • 2-[(4-methylphenyl)amino]-5-nitro-1-cyclohepta-2,4,6-trienone
  • AG-690/13416743
  • BIM-0038398.P001
  • CBMicro_038565
  • ZINC04309921
  • 5-nitro-2-[(4-methylphenyl)amino]cyclohepta-2,4,6-trien-1-one
  • MLS001178485
  • SMR000476282
  • STOCK1S-44345
  • Oprea1_060995

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens tumor susceptibility 101 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi hypothetical protein Get druggable targets OG5_128950 All targets in OG5_128950
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Tumor susceptibility gene 101 protein, putative Get druggable targets OG5_128950 All targets in OG5_128950
Schistosoma mansoni tsg101-related Get druggable targets OG5_128950 All targets in OG5_128950
Schistosoma mansoni tsg101-related Get druggable targets OG5_128950 All targets in OG5_128950
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni tsg101-related Get druggable targets OG5_128950 All targets in OG5_128950
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans weak similarity to S. cerevisiae STP22 putative ubiquitin receptor, and to mouse tumor susceiptibility protein TSG101 Get druggable targets OG5_128950 All targets in OG5_128950
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans weak similarity to S. cerevisiae STP22 putative ubiquitin receptor, and to mouse tumor susceiptibility protein TSG101 Get druggable targets OG5_128950 All targets in OG5_128950
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus tumor susceptibility gene 101 protein Get druggable targets OG5_128950 All targets in OG5_128950
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128950 All targets in OG5_128950
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_128950 All targets in OG5_128950
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis tumor susceptibility gene 101 protein Get druggable targets OG5_128950 All targets in OG5_128950
Entamoeba histolytica tumor susceptibility gene 101 protein, putative Get druggable targets OG5_128950 All targets in OG5_128950
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum ko:K01931 tumor suppressor protein 101 [EC:6.3.2.19], putative Get druggable targets OG5_128950 All targets in OG5_128950
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
Trypanosoma cruzi transcription factor btf3, putative 0.007 0.4319 0.5
Brugia malayi hypothetical protein 0.0084 0.6089 0.6089
Trypanosoma cruzi transcription factor btf3, putative 0.007 0.4319 0.5
Giardia lamblia PHD finger protein 15 0.0035 0 0.5
Schistosoma mansoni tsg101-related 0.007 0.4335 0.6157
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 1 1
Leishmania major basic transcription factor 3a, putative 0.007 0.4319 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0925 0.0925
Echinococcus multilocularis tumor susceptibility gene 101 protein 0.0084 0.6089 0.6089
Plasmodium falciparum basic transcription factor 3b, putative 0.007 0.4319 1
Trypanosoma brucei transcription factor BTF3, putative 0.007 0.4319 0.5
Schistosoma mansoni tsg101-related 0.007 0.4335 0.6157
Trichomonas vaginalis conserved hypothetical protein 0.007 0.4319 1
Echinococcus granulosus jumonji domain containing protein 0.0049 0.1721 0.1721
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.468 0.7686
Brugia malayi jmjC domain containing protein 0.0043 0.0925 0.0925
Brugia malayi beta-NAC-like protein 0.007 0.4319 0.4319
Echinococcus granulosus tumor susceptibility gene 101 protein 0.0084 0.6089 0.6089
Echinococcus granulosus transcription factor btf3 0.007 0.4319 0.4319
Schistosoma mansoni tsg101-related 0.0057 0.2736 0.3885
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.1721 0.1721
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0925 0.1519
Trichomonas vaginalis conserved hypothetical protein 0.007 0.4319 1
Entamoeba histolytica hypothetical protein 0.007 0.4319 1
Loa Loa (eye worm) ICD-1 protein 0.007 0.4319 0.7093
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 1 1
Schistosoma mansoni jumonji domain containing protein 0.0092 0.7041 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.6089 1
Loa Loa (eye worm) hypothetical protein 0.006 0.314 0.5157
Schistosoma mansoni transcription factor btf3 0.007 0.4319 0.6133
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0925 0.0925
Echinococcus multilocularis transcription factor btf3 0.007 0.4319 0.4319
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0925 0.1313
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0925 0.1313
Toxoplasma gondii NAC domain-containing protein 0.007 0.4319 1
Plasmodium vivax basic transcription factor 3b, putative 0.007 0.4319 1
Trichomonas vaginalis conserved hypothetical protein 0.007 0.4319 1
Entamoeba histolytica transcription factor BTF3, putative 0.007 0.4319 1
Onchocerca volvulus Alhambra homolog 0.0035 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 300 um PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)] ChEMBL. No reference
EC50 (binding) > 300 um PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)] ChEMBL. No reference
Potency (functional) 0.0033 uM PubChem BioAssay. qHTS Assay for Iinhibitors of HIV-1 Budding by Blocking the Interaction of PTAP/TSG101: Hit Validation in TR assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 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) 15.8489 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 21.3313 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Iinhibitors of HIV-1 Budding by Blocking the Interaction of PTAP/TSG101. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485342, AID485388] ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 4 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.