Detailed information for compound 1326046

Basic information

Technical information
  • TDR Targets ID: 1326046
  • Name: N-[2-[4-(benzoyl)piperazin-1-yl]phenyl]-4-eth oxy-3-nitrobenzamide
  • MW: 474.508 | Formula: C26H26N4O5
  • H donors: 1 H acceptors: 4 LogP: 3.98 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1N1CCN(CC1)C(=O)c1ccccc1
  • InChi: 1S/C26H26N4O5/c1-2-35-24-13-12-20(18-23(24)30(33)34)25(31)27-21-10-6-7-11-22(21)28-14-16-29(17-15-28)26(32)19-8-4-3-5-9-19/h3-13,18H,2,14-17H2,1H3,(H,27,31)
  • InChiKey: FDDWNAGNWVQCTR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-[4-(benzoyl)piperazin-1-yl]phenyl]-4-ethoxy-3-nitro-benzamide
  • 4-ethoxy-3-nitro-N-[2-[4-(oxo-phenylmethyl)-1-piperazinyl]phenyl]benzamide
  • 4-ethoxy-3-nitro-N-[2-(4-phenylcarbonylpiperazin-1-yl)phenyl]benzamide
  • STK254957

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus methionine synthase reductase 0.0283 0.2555 0.5774
Brugia malayi FAD binding domain containing protein 0.0458 0.4426 1
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0175 0.1406 0.3033
Echinococcus granulosus cytochrome b5 reductase 4 0.0052 0.0092 0.0207
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0126 0.0285
Mycobacterium tuberculosis Probable monooxygenase 0.0052 0.0092 0.5
Echinococcus multilocularis cytochrome b5 reductase 4 0.0052 0.0092 0.0092
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0175 0.1406 0.3033
Mycobacterium tuberculosis Possible oxygenase 0.0052 0.0092 0.5
Brugia malayi Cytochrome b5-like Heme/Steroid binding domain containing protein 0.0052 0.0092 0.0207
Mycobacterium tuberculosis Probable oxidoreductase 0.0052 0.0092 0.5
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0406 0.387 0.8159
Brugia malayi flavodoxin family protein 0.0175 0.1406 0.3177
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0283 0.2555 0.5774
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0458 0.4426 1
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0175 0.1406 0.3033
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0458 0.4426 1
Onchocerca volvulus 0.0052 0.0092 0.5
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0175 0.1406 0.3033
Entamoeba histolytica type A flavoprotein, putative 0.0175 0.1406 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0231 0.1999 0.4517
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0458 0.4426 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0126 0.0126
Toxoplasma gondii flavodoxin domain-containing protein 0.0227 0.1962 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0458 0.4426 1
Treponema pallidum flavodoxin 0.0175 0.1406 1
Leishmania major hypothetical protein, conserved 0.0175 0.1406 0.3033
Brugia malayi FAD binding domain containing protein 0.0283 0.2555 0.5774
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0458 0.4426 0.4426
Schistosoma mansoni cytochrome B5 0.0052 0.0092 0.0207
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0126 0.0285
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0052 0.0092 0.5
Loa Loa (eye worm) flavodoxin family protein 0.0175 0.1406 0.3033
Plasmodium falciparum nitric oxide synthase, putative 0.0458 0.4426 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0458 0.4426 1
Chlamydia trachomatis sulfite reductase 0.0283 0.2555 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0126 0.0285
Giardia lamblia Hypothetical protein 0.0406 0.387 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0458 0.4426 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0458 0.4426 1
Plasmodium vivax flavodoxin domain containing protein 0.0406 0.387 0.8717
Brugia malayi flavodoxin family protein 0.0458 0.4426 1
Schistosoma mansoni NADH-cytochrome B5 reductase 0.0052 0.0092 0.0207
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0458 0.4426 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0458 0.4426 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0126 0.0285
Leishmania major p450 reductase, putative 0.0458 0.4426 1
Plasmodium vivax hypothetical protein, conserved 0.0175 0.1406 0.3033
Entamoeba histolytica type A flavoprotein, putative 0.0175 0.1406 1
Trichomonas vaginalis sulfite reductase, putative 0.0458 0.4426 1
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0175 0.1406 0.3033
Echinococcus granulosus cytochrome b5 reductase 4 0.0052 0.0092 0.0207
Entamoeba histolytica type A flavoprotein, putative 0.0175 0.1406 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0458 0.4426 0.4426
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0458 0.4426 1
Loa Loa (eye worm) hypothetical protein 0.0458 0.4426 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0126 0.0126
Echinococcus granulosus NADH cytochrome b5 reductase 3 0.0052 0.0092 0.0207
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0126 0.0285
Schistosoma mansoni diflavin oxidoreductase 0.0227 0.1962 0.4433
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0458 0.4426 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0458 0.4426 1
Echinococcus multilocularis NADH cytochrome b5 reductase 3 0.0052 0.0092 0.0092
Brugia malayi diaphorase 0.0052 0.0092 0.0207
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.0052 0.0092 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0175 0.1406 1
Schistosoma mansoni cytochrome P450 reductase 0.0458 0.4426 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0283 0.2555 0.5684
Trypanosoma cruzi p450 reductase, putative 0.0458 0.4426 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0227 0.1962 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0458 0.4426 1
Leishmania major cytochrome P450 reductase, putative 0.0406 0.387 0.8717
Giardia lamblia Nitric oxide synthase, inducible 0.0406 0.387 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0126 0.0285
Entamoeba histolytica type A flavoprotein, putative 0.0175 0.1406 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0126 0.0079
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0175 0.1406 0.3033
Echinococcus multilocularis methionine synthase reductase 0.0283 0.2555 0.2555

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2239 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) 1.3115 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) 1.6511 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) 1.9953 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.2387 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) 3.6626 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 4.609 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) 6.2841 uM PubChem BioAssay. HTS assay for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1: Hit Confirmation. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) 15.785 uM PubChem BioAssay. qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1: Hit Confirmation using MMS Stimulated ELG1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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