Detailed information for compound 451667

Basic information

Technical information
  • TDR Targets ID: 451667
  • Name: N-[(E)-(5-nitrothiophen-2-yl)methylideneamino ]benzamide
  • MW: 275.283 | Formula: C12H9N3O3S
  • H donors: 1 H acceptors: 3 LogP: 3.01 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1)N/N=C/c1ccc(s1)[N+](=O)[O-]
  • InChi: 1S/C12H9N3O3S/c16-12(9-4-2-1-3-5-9)14-13-8-10-6-7-11(19-10)15(17)18/h1-8H,(H,14,16)/b13-8+
  • InChiKey: BVWZRKIGXVLBJV-MDWZMJQESA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(E)-(5-nitro-2-thienyl)methyleneamino]benzamide
  • N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
  • N-[(5-nitro-2-thienyl)methyleneamino]benzamide
  • A0789/0036934
  • AIDS-153934
  • AIDS153934
  • Benzoic acid, 2-[(1E)-(5-nitro-2-thienyl)methylidene]hydrazide
  • MLS000727995
  • N'-[(1E)-(5-nitrothien-2-yl)methylene]benzohydrazide
  • SMR000306688

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens microphthalmia-associated transcription factor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein Get druggable targets OG5_133408 All targets in OG5_133408
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Brugia malayi Helix-loop-helix DNA-binding domain containing protein Get druggable targets OG5_133408 All targets in OG5_133408
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133408 All targets in OG5_133408
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus transcription factor eb Get druggable targets OG5_133408 All targets in OG5_133408
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis transcription factor eb Get druggable targets OG5_133408 All targets in OG5_133408
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0249 0.0389 0.0384
Schistosoma mansoni coup transcription factor 0.0249 0.0389 0.0384
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0249 0.0389 0.5801
Loa Loa (eye worm) hypothetical protein 0.0286 0.0509 0.7606
Brugia malayi Nuclear hormone receptor-like 1 0.0131 0.0006 0.0055
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0249 0.0389 0.0404
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0249 0.0389 0.5801
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0466 0.1098 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0249 0.0389 0.5801
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.0509 0.053
Loa Loa (eye worm) hypothetical protein 0.0131 0.0006 0.0086
Echinococcus multilocularis ecdysone induced protein 78C 0.0249 0.0389 0.0404
Loa Loa (eye worm) hypothetical protein 0.0217 0.0286 0.4271
Brugia malayi MH2 domain containing protein 0.0144 0.0047 0.0677
Loa Loa (eye worm) hypothetical protein 0.0131 0.0006 0.0086
Loa Loa (eye worm) hypothetical protein 0.0131 0.0006 0.0086
Schistosoma mansoni steroid hormone receptor ad4bp 0.0249 0.0389 0.0384
Brugia malayi ecdysteroid receptor 0.0249 0.0389 0.5801
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0249 0.0389 0.0384
Loa Loa (eye worm) hypothetical protein 0.0131 0.0006 0.0086
Schistosoma mansoni thyroid hormone receptor 0.0249 0.0389 0.0384
Echinococcus multilocularis FTZ F1 alpha 0.0249 0.0389 0.0404
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0249 0.0389 0.0387
Schistosoma mansoni retinoic acid receptor RXR 0.3192 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0047 0.0705
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0249 0.0389 0.5801
Echinococcus granulosus FTZ F1 alpha 0.0249 0.0389 0.0387
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0249 0.0389 0.5801
Loa Loa (eye worm) hypothetical protein 0.0249 0.0389 0.5814
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0249 0.0389 0.5801
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0249 0.0389 0.5814
Brugia malayi Muscleblind-like protein 0.018 0.0165 0.245
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0131 0.0006 0.0004
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0249 0.0389 0.0404
Schistosoma mansoni RAR-like nuclear receptor 0.0249 0.0389 0.0384
Brugia malayi Nuclear hormone receptor-like 1 0.0131 0.0006 0.0055
Loa Loa (eye worm) hypothetical protein 0.0249 0.0389 0.5814
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0249 0.0389 0.0404
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0249 0.0389 0.0387
Echinococcus granulosus muscleblind protein 0.018 0.0165 0.0163
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0249 0.0389 0.0387
Loa Loa (eye worm) hypothetical protein 0.0131 0.0006 0.0086
Echinococcus multilocularis muscleblind protein 0.018 0.0165 0.0171
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0249 0.0389 0.0404
Brugia malayi nuclear receptor RXR 0.0131 0.0006 0.0055
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0249 0.0389 0.0384
Brugia malayi hypothetical protein 0.0131 0.0006 0.0055
Brugia malayi steroid hormone receptor 0.0249 0.0389 0.5801
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0249 0.0389 0.5814
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0249 0.0389 0.5801
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.3061 0.9571 1
Loa Loa (eye worm) steroid hormone receptor 0.0249 0.0389 0.5814
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0131 0.0006 0.0086
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0249 0.0389 0.5801
Brugia malayi nuclear hormone receptor 0.0335 0.0669 1
Brugia malayi Steroid receptor seven-up type 2 0.0249 0.0389 0.5801
Brugia malayi hypothetical protein 0.0131 0.0006 0.0055
Brugia malayi nuclear receptor NHR-88 0.0249 0.0389 0.5801
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0249 0.0389 0.5801
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0249 0.0389 0.0387
Brugia malayi nuclear hormone receptor 0.0249 0.0389 0.5801
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0249 0.0389 0.5814
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.0509 0.0507
Schistosoma mansoni nuclear hormone receptor 0.0249 0.0389 0.0384
Echinococcus granulosus ecdysone induced protein 78C 0.0249 0.0389 0.0387
Loa Loa (eye worm) hypothetical protein 0.0249 0.0389 0.5814
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0249 0.0389 0.0404
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0249 0.0389 0.5801
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0249 0.0389 0.5814
Brugia malayi photoreceptor-specific nuclear receptor 0.0249 0.0389 0.5801
Schistosoma mansoni thyroid hormone receptor 0.0249 0.0389 0.0384
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0131 0.0006 0.0004
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0249 0.0389 0.0384
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.2774 0.2897
Brugia malayi hypothetical protein 0.0286 0.0509 0.7598
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0249 0.0389 0.0384
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0249 0.0389 0.0384
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0047 0.0705
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0249 0.0389 0.0387
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0249 0.0389 0.5814
Loa Loa (eye worm) hypothetical protein 0.0249 0.0389 0.5814
Loa Loa (eye worm) hypothetical protein 0.0249 0.0389 0.5814
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0249 0.0389 0.5801
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0249 0.0389 0.5801
Loa Loa (eye worm) hypothetical protein 0.018 0.0165 0.2473
Loa Loa (eye worm) hypothetical protein 0.018 0.0165 0.2473
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0249 0.0389 0.5801
Echinococcus multilocularis thyroid hormone receptor alpha 0.0249 0.0389 0.0404
Brugia malayi Nuclear hormone receptor-like 1 0.0249 0.0389 0.5801
Loa Loa (eye worm) hypothetical protein 0.0249 0.0389 0.5814
Loa Loa (eye worm) hypothetical protein 0.0249 0.0389 0.5814
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0249 0.0389 0.0404
Loa Loa (eye worm) hypothetical protein 0.0249 0.0389 0.5814
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0249 0.0389 0.0387
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0335 0.0669 1
Echinococcus multilocularis muscleblind protein 1 0.018 0.0165 0.0171
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0249 0.0389 0.5814
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0249 0.0389 0.5814

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 2.288 uM PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944] ChEMBL. No reference
AC50 (functional) = 2.288 uM PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944] ChEMBL. No reference
AC50 (functional) = 2.288 uM PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944] ChEMBL. No reference
Activity (functional) = 0 % Antitrypanosomal activity against Trypanosoma cruzi Y epimastigotes assessed as parasite growth at 20 ug/ml after 24 hrs ChEMBL. 19303308
Activity (functional) = 13 % Antitrypanosomal activity against Trypanosoma cruzi Y epimastigotes assessed as parasite growth at 1 ug/ml after 24 hrs ChEMBL. 19303308
Activity (functional) = 57.3 % Antitrypanosomal activity against Trypanosoma cruzi Y epimastigotes assessed as parasite growth at 10 ug/ml after 24 hrs ChEMBL. 19303308
IC50 (functional) = 6.54 uM Antileishmanial activity against Leishmania donovani promastigotes after 48 hrs by alamar blue assay ChEMBL. 18571927
IC90 (functional) = 25.43 uM Antileishmanial activity against Leishmania donovani promastigotes after 48 hrs by alamar blue assay ChEMBL. 18571927
MBC (functional) >= 125 ug ml-1 Antimicrobial activity against multidrug-resistant Staphylococcus aureus 3SP/R33 by Kieby-Bauer method after 24 hrs ChEMBL. 17419064
MIC (functional) = 3.9 ug ml-1 Antimicrobial activity against multidrug-resistant Staphylococcus aureus 3SP/R33 after 18 hrs by serial diution test ChEMBL. 17419064
MIC (functional) <= 16.67 uM Antimicrobial activity against Staphylococcus aureus ATCC 25923 after 18 hrs by serial diution test ChEMBL. 17419064
Potency (functional) = 0.7943 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.632 uM PUBCHEM_BIOASSAY: qHTS of small molecules that selectively kill Giardia lamblia: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540272] ChEMBL. No reference
Potency (binding) 2.5119 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 4.1078 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) 6.5733 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) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 12.5893 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) 14.6892 uM PUBCHEM_BIOASSAY: qHTS of small molecules that selectively kill Giardia lamblia: Hit Validation in HepG2 cytotox. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540272] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 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) 23.1093 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (binding) = 25.1189 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 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) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 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
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Giardia lamblia
Homo sapiens ChEMBL23
Plasmodium falciparum ChEMBL23
Leishmania donovani ChEMBL23 18571927

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

1 literature reference was collected for this gene.

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