Detailed information for compound 1373843

Basic information

Technical information
  • TDR Targets ID: 1373843
  • Name: 3-nitro-N-phenyl-4-(phenylmethylamino)benzene sulfonamide
  • MW: 383.421 | Formula: C19H17N3O4S
  • H donors: 2 H acceptors: 4 LogP: 4.3 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1cc(ccc1NCc1ccccc1)S(=O)(=O)Nc1ccccc1
  • InChi: 1S/C19H17N3O4S/c23-22(24)19-13-17(27(25,26)21-16-9-5-2-6-10-16)11-12-18(19)20-14-15-7-3-1-4-8-15/h1-13,20-21H,14H2
  • InChiKey: RBGBHKBLHATRQE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(benzylamino)-3-nitro-N-phenyl-benzenesulfonamide
  • 4-Benzylamino-3-nitro-N-phenyl-benzenesulfonamide
  • ZINC04158840
  • MLS000554018
  • SMR000171809
  • BAS 01110460

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis musashi 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
Brugia malayi 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
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum Intermediate filament protein ifa-1, putative 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
Schistosoma japonicum ko:K07611 lamin, putative 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
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
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
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
Schistosoma japonicum expressed protein 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 multilocularis lamin 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
Brugia malayi 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
Loa Loa (eye worm) hypothetical 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
Schistosoma mansoni lamin 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii aspartyl protease 0.0154 0.0191 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.0154 0.0191 0.017
Schistosoma mansoni neuroligin 3 (S09 family) 0.1213 0.1669 0.1652
Plasmodium vivax plasmepsin V, putative 0.0154 0.0191 0.5
Loa Loa (eye worm) hypothetical protein 0.1213 0.1669 0.1669
Echinococcus multilocularis neuroligin 0.1213 0.1669 0.1652
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0154 0.0191 0.017
Loa Loa (eye worm) aspartyl protease 6 0.0154 0.0191 0.0191
Plasmodium falciparum plasmepsin III 0.0154 0.0191 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0021 0.0021
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0154 0.0191 0.017
Brugia malayi intermediate filament protein 0.0033 0.0021 0.0021
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.1213 0.1669 0.1652
Mycobacterium tuberculosis Carboxylesterase LipT 0.1213 0.1669 0.5
Plasmodium vivax aspartyl protease, putative 0.0154 0.0191 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.1213 0.1669 0.1652
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0154 0.0191 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.1213 0.1669 0.1652
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1213 0.1669 0.1652
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.1213 0.1669 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.0261 0.0241
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.7178 1 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0154 0.0191 0.017
Plasmodium falciparum plasmepsin I 0.0154 0.0191 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0154 0.0191 0.017
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0154 0.0191 0.017
Onchocerca volvulus 0.1213 0.1669 1
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0154 0.0191 0.0191
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1213 0.1669 0.1652
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0154 0.0191 0.017
Brugia malayi Eukaryotic aspartyl protease family protein 0.0154 0.0191 0.0191
Plasmodium falciparum plasmepsin IV 0.0154 0.0191 0.5
Plasmodium falciparum plasmepsin X 0.0154 0.0191 0.5
Onchocerca volvulus 0.1213 0.1669 1
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0154 0.0191 0.0191
Plasmodium falciparum plasmepsin IX 0.0154 0.0191 0.5
Loa Loa (eye worm) hypothetical protein 0.7178 1 1
Onchocerca volvulus 0.1213 0.1669 1
Echinococcus multilocularis carboxylesterase 5A 0.7178 1 1
Loa Loa (eye worm) hypothetical protein 0.1213 0.1669 0.1669
Plasmodium falciparum plasmepsin VIII, putative 0.0154 0.0191 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0032 0.002 0.002
Mycobacterium ulcerans carboxylesterase, LipT 0.1213 0.1669 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0154 0.0191 0.017
Loa Loa (eye worm) carboxylesterase 0.7178 1 1
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.1213 0.1669 0.1669
Schistosoma mansoni cathepsin D (A01 family) 0.0154 0.0191 0.017
Loa Loa (eye worm) hypothetical protein 0.0154 0.0191 0.0191
Brugia malayi aspartic protease BmAsp-1, identical 0.0154 0.0191 0.0191
Trichomonas vaginalis spcc417.12 protein, putative 0.1213 0.1669 1
Brugia malayi aspartic protease BmAsp-2, identical 0.0154 0.0191 0.0191
Echinococcus granulosus family S9 non peptidase ue S09 family 0.1213 0.1669 0.1652
Loa Loa (eye worm) carboxylesterase 0.1213 0.1669 0.1669
Echinococcus granulosus acetylcholinesterase 0.7178 1 1
Brugia malayi Carboxylesterase family protein 0.1213 0.1669 0.1669
Loa Loa (eye worm) hypothetical protein 0.1213 0.1669 0.1669
Echinococcus granulosus carboxylesterase 5A 0.7178 1 1
Onchocerca volvulus 0.1213 0.1669 1
Plasmodium vivax plasmepsin IV, putative 0.0154 0.0191 0.5
Brugia malayi Carboxylesterase family protein 0.1213 0.1669 0.1669
Schistosoma mansoni BC026374 protein (S09 family) 0.1213 0.1669 0.1652
Brugia malayi hypothetical protein 0.1213 0.1669 0.1669
Echinococcus multilocularis geminin 0.0205 0.0261 0.0241
Onchocerca volvulus 0.0154 0.0191 0.103
Plasmodium falciparum plasmepsin VI 0.0154 0.0191 0.5
Plasmodium falciparum plasmepsin VII 0.0154 0.0191 0.5
Schistosoma mansoni memapsin-2 (A01 family) 0.3839 0.5336 0.5326
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.1213 0.1669 1
Echinococcus granulosus neuroligin 0.1213 0.1669 0.1652
Plasmodium falciparum plasmepsin V 0.0154 0.0191 0.5
Onchocerca volvulus 0.1213 0.1669 1
Plasmodium vivax aspartyl proteinase, putative 0.0154 0.0191 0.5
Loa Loa (eye worm) hypothetical protein 0.0154 0.0191 0.0191
Brugia malayi hypothetical protein 0.0154 0.0191 0.0191
Loa Loa (eye worm) hypothetical protein 0.0154 0.0191 0.0191
Brugia malayi Carboxylesterase family protein 0.7178 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.7178 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.1213 0.1669 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.0261 0.0241
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0154 0.0191 0.017
Onchocerca volvulus 0.0154 0.0191 0.103
Plasmodium vivax aspartyl protease, putative 0.0154 0.0191 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.1139 0.1121
Echinococcus granulosus BC026374 protein S09 family 0.1213 0.1669 0.1652
Plasmodium vivax aspartyl protease, putative 0.0154 0.0191 0.5
Brugia malayi Pepsin A precursor 0.0154 0.0191 0.0191
Loa Loa (eye worm) hypothetical protein 0.7178 1 1
Schistosoma mansoni acetylcholinesterase 0.1213 0.1669 0.1652
Echinococcus granulosus acetylcholinesterase 0.7178 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.1213 0.1669 0.1652
Echinococcus granulosus microtubule associated protein 2 0.0833 0.1139 0.1121
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1213 0.1669 0.1652
Echinococcus multilocularis acetylcholinesterase 0.7178 1 1
Brugia malayi hypothetical protein 0.0154 0.0191 0.0191
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0154 0.0191 0.5
Loa Loa (eye worm) hypothetical protein 0.1213 0.1669 0.1669
Plasmodium falciparum plasmepsin II 0.0154 0.0191 0.5
Brugia malayi Carboxylesterase family protein 0.1213 0.1669 0.1669
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.1139 0.1121
Loa Loa (eye worm) carboxylesterase 0.1213 0.1669 0.1669
Echinococcus multilocularis acetylcholinesterase 0.7178 1 1
Echinococcus granulosus geminin 0.0205 0.0261 0.0241
Loa Loa (eye worm) hypothetical protein 0.1213 0.1669 0.1669
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0154 0.0191 0.017
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0154 0.0191 0.017
Brugia malayi Carboxylesterase family protein 0.1213 0.1669 0.1669
Loa Loa (eye worm) hypothetical protein 0.0033 0.0021 0.0021
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0154 0.0191 0.017
Plasmodium vivax aspartyl proteinase, putative 0.0154 0.0191 0.5
Toxoplasma gondii aspartyl protease ASP1 0.0154 0.0191 0.5
Schistosoma mansoni gliotactin 0.1213 0.1669 0.1652
Toxoplasma gondii aspartyl protease ASP3 0.0154 0.0191 0.5
Loa Loa (eye worm) hypothetical protein 0.1213 0.1669 0.1669

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.206 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) = 4.4668 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 14.1254 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 22.3872 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) 23.1093 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) = 25.1189 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 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) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 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) 39.8107 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 (binding) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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