Detailed information for compound 1422757

Basic information

Technical information
  • TDR Targets ID: 1422757
  • Name: 2-methyl-1-[(4-nitrophenyl)methyl]indole-3-ca rbaldehyde
  • MW: 294.305 | Formula: C17H14N2O3
  • H donors: 0 H acceptors: 3 LogP: 3.29 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=Cc1c(C)n(c2c1cccc2)Cc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C17H14N2O3/c1-12-16(11-20)15-4-2-3-5-17(15)18(12)10-13-6-8-14(9-7-13)19(21)22/h2-9,11H,10H2,1H3
  • InChiKey: GQUPKEBWAGURMU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-methyl-1-[(4-nitrophenyl)methyl]-3-indolecarboxaldehyde
  • 2-methyl-1-(4-nitrobenzyl)indole-3-carbaldehyde
  • 2-methyl-1-(4-nitrobenzyl)-1H-indole-3-carbaldehyde
  • MLS000680864
  • SMR000269530
  • ZINC00455083

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens lamin A/C 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) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
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
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Intermediate filament tail domain containing 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
Onchocerca volvulus 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
Schistosoma mansoni lamin 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 muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed 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
Schistosoma japonicum ko:K07611 lamin, putative 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 mansoni intermediate filament proteins 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 multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative 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 muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
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
Loa Loa (eye worm) hypothetical protein 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
Echinococcus granulosus lamin dm0 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
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
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
Mycobacterium ulcerans hypothetical protein 0.0031 0.011 0.0003
Loa Loa (eye worm) hypothetical protein 0.0031 0.0109 0.0109
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.004 0.0181 0.0275
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0362 0.2714 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0134 0.0918 0.0918
Echinococcus granulosus L aminoadipate semialdehyde 0.1286 1 1
Schistosoma mansoni hypothetical protein 0.0043 0.0205 0.0087
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0362 0.2714 1
Brugia malayi maoC like domain containing protein 0.008 0.0492 0.0492
Loa Loa (eye worm) hypothetical protein 0.018 0.1285 0.1285
Mycobacterium ulcerans hypothetical protein 0.0031 0.011 0.0003
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0205 0.0087
Mycobacterium ulcerans hypothetical protein 0.0031 0.011 0.0003
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0205 0.0087
Leishmania major phosphopantetheinyl transferase-like protein 0.0362 0.2714 0.5
Loa Loa (eye worm) oxidoreductase 0.0034 0.0134 0.0134
Loa Loa (eye worm) hypothetical protein 0.0033 0.0119 0.0119
Toxoplasma gondii sterol carrier protein-2 HAD-2SCP-2 0.0072 0.0427 0.0741
Loa Loa (eye worm) hypothetical protein 0.1286 1 1
Mycobacterium tuberculosis Probable 3-hydroxyacyl-thioester dehydratase HtdY 0.008 0.0492 0.1467
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.004 0.0181 0.0181
Loa Loa (eye worm) hypothetical protein 0.0055 0.03 0.03
Mycobacterium ulcerans hypothetical protein 0.0031 0.011 0.0003
Entamoeba histolytica hypothetical protein 0.0362 0.2714 1
Onchocerca volvulus 0.0055 0.03 0.0183
Mycobacterium ulcerans hypothetical protein 0.008 0.0492 0.147
Mycobacterium ulcerans dehydratase 0.008 0.0492 0.147
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0362 0.2714 1
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0362 0.2714 1
Mycobacterium ulcerans (3R)-hydroxyacyl-ACP dehydratase subunit HadC 0.0031 0.011 0.0003
Loa Loa (eye worm) short chain dehydrogenase/reductase family oxidoreductase 0.004 0.0181 0.0181
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.004 0.0181 0.0275
Echinococcus multilocularis tumor protein p63 0.0379 0.285 0.2764
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0119 0.0119
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0034 0.0134 0.0134
Echinococcus multilocularis L aminoadipate semialdehyde 0.1286 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0119 0.0119
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0362 0.2714 0.5
Echinococcus granulosus tumor protein p63 0.0379 0.285 0.2764
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0362 0.2714 0.5
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0362 0.2714 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0134 0.0918 0.0918
Echinococcus multilocularis muscleblind protein 1 0.018 0.1285 0.118
Brugia malayi intermediate filament protein 0.0033 0.0119 0.0119
Echinococcus multilocularis muscleblind protein 0.018 0.1285 0.118
Mycobacterium ulcerans (3R)-hydroxyacyl-ACP dehydratase subunit HadA 0.0031 0.011 0.0003
Mycobacterium leprae conserved hypothetical protein 0.0362 0.2714 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.1286 1 1
Brugia malayi sterol carrier protein 0.0031 0.0109 0.0109
Loa Loa (eye worm) SCP-2 sterol transfer family protein 0.0031 0.0109 0.0109
Schistosoma mansoni cellular tumor antigen P53 0.0055 0.03 0.0183
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0119 0.0119
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0362 0.2714 0.5
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0362 0.2714 1
Brugia malayi Muscleblind-like protein 0.018 0.1285 0.1285
Brugia malayi hypothetical protein 0.0043 0.0205 0.0205
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.004 0.0181 0.0272
Brugia malayi MH2 domain containing protein 0.0134 0.0918 0.0918
Loa Loa (eye worm) hypothetical protein 0.0032 0.0115 0.0115
Onchocerca volvulus 0.0034 0.0134 0.0015
Brugia malayi SCP-2 sterol transfer family protein 0.0031 0.0109 0.0109
Echinococcus granulosus muscleblind protein 0.018 0.1285 0.118
Loa Loa (eye worm) hypothetical protein 0.018 0.1285 0.1285
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0205 0.0087
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0362 0.2714 1
Loa Loa (eye worm) hypothetical protein 0.008 0.0492 0.0492
Onchocerca volvulus 0.1286 1 1
Mycobacterium tuberculosis Probable dehydrogenase. Possible 2-enoyl acyl-CoA hydratase. 0.008 0.0492 0.1467
Trypanosoma brucei hypothetical protein, conserved 0.0362 0.2714 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.631 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) 7.3078 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) 11.2202 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (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, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] 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) 28.1838 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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.

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