Detailed information for compound 1236365

Basic information

Technical information
  • TDR Targets ID: 1236365
  • Name: 1-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrid o[3,4-b]indol-2-yl]-3-phenylpropan-1-one
  • MW: 398.472 | Formula: C26H23FN2O
  • H donors: 1 H acceptors: 1 LogP: 5.1 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCc1ccccc1
  • InChi: 1S/C26H23FN2O/c27-20-13-11-19(12-14-20)26-25-22(21-8-4-5-9-23(21)28-25)16-17-29(26)24(30)15-10-18-6-2-1-3-7-18/h1-9,11-14,26,28H,10,15-17H2
  • InChiKey: QGGDSLUDQPFKKR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenyl-propan-1-one
  • 1-[1-(4-fluorophenyl)-1,3,4,9-tetrahydro-$b-carbolin-2-yl]-3-phenyl-propan-1-one
  • G811-0180
  • NCGC00134555-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 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
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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
Chlamydia trachomatis ferredoxin 0.014 0.0212 0.5
Wolbachia endosymbiont of Brugia malayi ferredoxin 0.014 0.0212 0.5
Toxoplasma gondii ferodoxin FD 0.014 0.0212 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0055 0.1536
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (medium chain) 0.1474 0.3301 0.6953
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0099 0.3955
Trichomonas vaginalis aldehyde oxidase, putative 0.4366 1 1
Trypanosoma cruzi adrenodoxin precursor, putative 0.014 0.0212 0.5
Plasmodium falciparum adrenodoxin-type ferredoxin, putative 0.014 0.0212 0.5
Trichomonas vaginalis xanthine dehydrogenase, putative 0.4366 1 1
Echinococcus multilocularis Adrenodoxin, mitochondrial 0.014 0.0212 0.2544
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.2058 0.4655 1
Trypanosoma brucei electron transfer protein, putative 0.014 0.0212 0.5
Plasmodium vivax ferredoxin, putative 0.014 0.0212 0.5
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.2058 0.4655 0.6971
Brugia malayi 2Fe-2S iron-sulfur cluster binding domain containing protein 0.014 0.0212 0.9545
Chlamydia trachomatis Na(+)-translocating NADH-quinone reductase subunit F 0.014 0.0212 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.022 1
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.0833 0.1817 0.2519
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.1474 0.3301 0.4847
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0026 0.0056
Giardia lamblia [2Fe-2S] ferredoxin 0.014 0.0212 0.5
Mycobacterium ulcerans hypothetical protein 0.071 0.153 0.2069
Trypanosoma cruzi adrenodoxin precursor, putative 0.014 0.0212 0.5
Toxoplasma gondii ferredoxin, putative 0.014 0.0212 0.5
Leishmania major ferredoxin, 2fe-2s-like protein 0.014 0.0212 0.5
Leishmania major adrenodoxin-like protein,ferredoxin, 2fe-2s-like protein 0.014 0.0212 0.5
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (small chain) 0.0833 0.1817 0.3614
Loa Loa (eye worm) hypothetical protein 0.006 0.0026 0.0056
Brugia malayi MH2 domain containing protein 0.0144 0.022 1
Echinococcus multilocularis ferredoxin adrenodoxin 0.014 0.0212 0.2544
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0154 0.1847
Loa Loa (eye worm) hypothetical protein 0.006 0.0026 0.0075
Brugia malayi jmjC domain containing protein 0.0115 0.0154 0.6563
Echinococcus granulosus tumor protein p63 0.0408 0.0832 1
Loa Loa (eye worm) 2Fe-2S iron-sulfur cluster binding domain-containing protein 0.014 0.0212 0.9547
Treponema pallidum hypothetical protein 0.071 0.153 1
Onchocerca volvulus Adrenodoxin, mitochondrial homolog 0.014 0.0212 1
Schistosoma mansoni adrenodoxin 0.014 0.0212 1
Echinococcus granulosus ferredoxin 0.014 0.0212 0.2544
Trypanosoma cruzi adrenodoxin precursor, putative 0.014 0.0212 0.5
Schistosoma mansoni adrenodoxin 0.014 0.0212 1
Trypanosoma cruzi hypothetical protein, conserved 0.014 0.0212 0.5
Echinococcus multilocularis tumor protein p63 0.0408 0.0832 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0154 0.1847
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.1474 0.3301 0.4847
Plasmodium falciparum ferredoxin, putative 0.014 0.0212 0.5
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.1294 0.2884 0.4193
Leishmania major ferredoxin 2fe-2s-like protein 0.014 0.0212 0.5
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.0833 0.1817 0.2519
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.022 1
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.2892 0.6586 1
Toxoplasma gondii adrenodoxin-type ferredoxin, putative 0.014 0.0212 0.5
Treponema pallidum quinoline 2-oxidoreductase 0.0693 0.1492 0.8682
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.2058 0.4655 0.6971
Leishmania major hypothetical protein, conserved 0.014 0.0212 0.5
Brugia malayi Adrenodoxin-like protein, mitochondrial precursor, putative 0.014 0.0212 0.9545
Trypanosoma brucei NADH-ubiquinone oxidoreductase complex I subunit, putative 0.014 0.0212 0.5
Onchocerca volvulus 0.014 0.0212 1
Echinococcus granulosus Adrenodoxin mitochondrial 0.014 0.0212 0.2544
Leishmania major adrenodoxin-like protein,ferredoxin, 2fe-2s-like protein 0.014 0.0212 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.6234 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) 5.6234 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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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