Detailed information for compound 1222103

Basic information

Technical information
  • TDR Targets ID: 1222103
  • Name: N-(4-nitrophenyl)-2,3-dihydroindole-1-carboth ioamide
  • MW: 299.348 | Formula: C15H13N3O2S
  • H donors: 1 H acceptors: 2 LogP: 3.13 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(N1CCc2c1cccc2)Nc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C15H13N3O2S/c19-18(20)13-7-5-12(6-8-13)16-15(21)17-10-9-11-3-1-2-4-14(11)17/h1-8H,9-10H2,(H,16,21)
  • InChiKey: NBVNOPJERHMNTM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(4-nitrophenyl)indoline-1-carbothioamide
  • N-(4-nitrophenyl)-1-indolinecarbothioamide
  • ZINC07098128

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0041 0.3848 0.3848
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.0364 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0364 0.0364
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0364 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0364 0.5
Brugia malayi TAR-binding protein 0.0076 1 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0364 0.0364
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0364 0.5
Schistosoma mansoni ap endonuclease 0.0021 0.0364 0.0364
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.7163 0.7163
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0364 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.0364 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0364 0.5
Echinococcus multilocularis tar DNA binding protein 0.0076 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.3848 0.3848
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Schistosoma mansoni ap endonuclease 0.0021 0.0364 0.0364
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0364 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.7163 0.7163
Brugia malayi RNA recognition motif domain containing protein 0.0076 1 1
Toxoplasma gondii exonuclease III APE 0.0021 0.0364 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0364 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.7163 0.7163
Loa Loa (eye worm) TAR-binding protein 0.0076 1 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0364 0.0364
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0364 0.0364
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0364 0.5
Echinococcus granulosus tar DNA binding protein 0.0076 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0364 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0364 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0364 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.3848 0.3848
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.7163 0.7163
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0364 0.5
Loa Loa (eye worm) RNA binding protein 0.0076 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.6169 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) 8.2753 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 21.3313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] 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) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 25.1189 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) 35.4813 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) 35.4813 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) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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