Detailed information for compound 1422458

Basic information

Technical information
  • TDR Targets ID: 1422458
  • Name: 1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrid o[3,4-b]indol-2-yl]-2-phenylsulfanylethanone
  • MW: 412.547 | Formula: C26H24N2OS
  • H donors: 1 H acceptors: 1 LogP: 5.71 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CSc1ccccc1
  • InChi: 1S/C26H24N2OS/c1-18-11-13-19(14-12-18)26-25-22(21-9-5-6-10-23(21)27-25)15-16-28(26)24(29)17-30-20-7-3-2-4-8-20/h2-14,26-27H,15-17H2,1H3
  • InChiKey: VAAUTKOGNVLRTH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylsulfanyl-ethanone
  • 1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(phenylthio)ethanone
  • 1-[1-(4-methylphenyl)-1,3,4,9-tetrahydro-$b-carbolin-2-yl]-2-(phenylthio)ethanone
  • G811-0335
  • NCGC00134591-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 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
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis GPCR, family 2 0.0031 0.0372 0.0372
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0258 1
Loa Loa (eye worm) glutaminase 0.0271 0.6484 1
Brugia malayi MH2 domain containing protein 0.013 0.2895 0.4464
Onchocerca volvulus 0.006 0.1094 0.5
Loa Loa (eye worm) glutaminase 2 0.0271 0.6484 1
Brugia malayi glutaminase DH11.1 0.0271 0.6484 1
Loa Loa (eye worm) TAR-binding protein 0.0188 0.4373 0.6744
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0 0.5
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Loa Loa (eye worm) RNA binding protein 0.0188 0.4373 0.6744
Leishmania major hypothetical protein, conserved 0.0027 0.0258 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0372 0.0372
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0372 0.0573
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0188 0.4373 0.6744
Brugia malayi hypothetical protein 0.0017 0.0013 0.002
Brugia malayi RNA recognition motif domain containing protein 0.0188 0.4373 0.6744
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0372 0.0372
Brugia malayi RNA binding protein 0.0188 0.4373 0.6744
Schistosoma mansoni tar DNA-binding protein 0.0188 0.4373 0.6744
Schistosoma mansoni hypothetical protein 0.0031 0.0372 0.0573
Loa Loa (eye worm) hypothetical protein 0.0031 0.0372 0.0573
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0372 0.0372
Schistosoma mansoni tar DNA-binding protein 0.0188 0.4373 0.6744
Schistosoma mansoni tar DNA-binding protein 0.0188 0.4373 0.6744
Loa Loa (eye worm) hypothetical protein 0.006 0.1094 0.1687
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0258 1
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0372 0.0573
Brugia malayi hypothetical protein 0.0027 0.0258 0.0397
Schistosoma mansoni tar DNA-binding protein 0.0188 0.4373 0.6744
Schistosoma mansoni hypothetical protein 0.0031 0.0372 0.0573
Loa Loa (eye worm) hypothetical protein 0.0099 0.2109 0.3253
Schistosoma mansoni tar DNA-binding protein 0.0188 0.4373 0.6744
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.1305 0.2013
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.2109 0.3253
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0372 0.0573
Echinococcus granulosus GPCR family 2 0.0031 0.0372 0.0372
Echinococcus multilocularis tar DNA binding protein 0.0188 0.4373 0.4373
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0258 1
Mycobacterium ulcerans glutaminase 0.0271 0.6484 0.5
Schistosoma mansoni hypothetical protein 0.0031 0.0372 0.0573
Echinococcus granulosus tar DNA binding protein 0.0188 0.4373 0.4373
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0258 1
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0258 1
Schistosoma mansoni hypothetical protein 0.0068 0.1305 0.2013
Loa Loa (eye worm) hypothetical protein 0.0027 0.0258 0.0397
Loa Loa (eye worm) transcription factor SMAD2 0.013 0.2895 0.4464
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.2109 0.3253
Brugia malayi TAR-binding protein 0.0188 0.4373 0.6744
Schistosoma mansoni cellular tumor antigen P53 0.006 0.1094 0.1687
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.2109 0.3253
Trichomonas vaginalis glutaminase, putative 0.0271 0.6484 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0258 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.1305 0.2013
Schistosoma mansoni hypothetical protein 0.0031 0.0372 0.0573
Schistosoma mansoni glutaminase 0.0271 0.6484 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0258 1
Loa Loa (eye worm) MH2 domain-containing protein 0.013 0.2895 0.4464
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0372 0.0372

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0079 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) 7.0795 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 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) 31.6228 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) 31.6228 uM PubChem BioAssay. A Novel Cell-Based Assay to Identify Small Molecules for B -Galactocerebrosidase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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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