Detailed information for compound 1482054

Basic information

Technical information
  • TDR Targets ID: 1482054
  • Name: G071-1312
  • MW: 551.08 | Formula: C27H23ClN4O3S2
  • H donors: 1 H acceptors: 5 LogP: 5.32 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCc1ccccc1NC(=O)CSc1ncc2c(n1)c1cc(Cl)ccc1N(S2(=O)=O)Cc1ccccc1
  • InChi: 1S/C27H23ClN4O3S2/c1-2-19-10-6-7-11-22(19)30-25(33)17-36-27-29-15-24-26(31-27)21-14-20(28)12-13-23(21)32(37(24,34)35)16-18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3,(H,30,33)
  • InChiKey: QXJXBTATHHJIHQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NCGC00128387-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 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) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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
Trichomonas vaginalis alpha-glucosidase, putative 0.0196 0.116 0.3971
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0196 0.116 0.3971
Leishmania major alpha glucosidase II subunit, putative 0.0196 0.116 0.3611
Trichomonas vaginalis alpha-glucosidase, putative 0.0136 0.0687 0.1946
Mycobacterium tuberculosis Conserved hypothetical protein 0.0159 0.087 0.5
Leishmania major mitochondrial DNA polymerase beta 0.0303 0.1997 1
Schistosoma mansoni alpha-glucosidase 0.126 0.9527 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0136 0.0687 0.1946
Brugia malayi hypothetical protein 0.0237 0.148 0.1403
Loa Loa (eye worm) alpha-L-fucosidase 0.0856 0.6346 0.6313
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0196 0.116 1
Trypanosoma brucei glucosidase, putative 0.0196 0.116 0.3611
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.075 0.0666
Trypanosoma cruzi hypothetical protein, conserved 0.0196 0.116 0.5759
Schistosoma mansoni alpha glucosidase 0.0196 0.116 0.0748
Trichomonas vaginalis glycogen debranching enzyme, putative 0.0153 0.0817 0.2502
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0196 0.116 0.3971
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0375 0.2569 1
Brugia malayi MH2 domain containing protein 0.0144 0.075 0.0666
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0136 0.0687 0.1946
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.075 0.0666
Loa Loa (eye worm) hypothetical protein 0.0136 0.0687 0.0603
Trichomonas vaginalis alpha-glucosidase, putative 0.0136 0.0687 0.1946
Toxoplasma gondii Amylo-alpha-1,6-glucosidase 0.0153 0.0817 0.7042
Echinococcus granulosus neutral alpha glucosidase AB 0.0196 0.116 0.0374
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0375 0.2569 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0143 0.0743 0.0425
Trichomonas vaginalis alpha-glucosidase, putative 0.0136 0.0687 0.1946
Echinococcus multilocularis survival motor neuron protein 1 0.0237 0.148 0.0722
Trichomonas vaginalis alpha-glucosidase, putative 0.0196 0.116 0.3971
Loa Loa (eye worm) hypothetical protein 0.0153 0.0817 0.0734
Brugia malayi Glycosyl hydrolases family 31 protein 0.0136 0.0687 0.0603
Schistosoma mansoni alpha-glucosidase 0.126 0.9527 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0196 0.116 1
Echinococcus granulosus lysosomal alpha glucosidase 0.132 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0143 0.0743 0.3643
Echinococcus multilocularis lysosomal alpha glucosidase 0.132 1 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0196 0.116 0.0374
Onchocerca volvulus 0.0953 0.7111 1
Trichomonas vaginalis glycogen debranching enzyme, putative 0.0153 0.0817 0.2502
Loa Loa (eye worm) hypothetical protein 0.0237 0.148 0.1403
Brugia malayi Amylo-alpha-1,6-glucosidase family protein 0.0153 0.0817 0.0734
Schistosoma mansoni hypothetical protein 0.0196 0.116 0.0748
Entamoeba histolytica glycogen debranching enzyme, putative 0.0153 0.0817 0.2744
Loa Loa (eye worm) amylo-alpha-1,6-glucosidase 0.0074 0.0201 0.0112
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.132 1 1
Echinococcus granulosus fucosidase alpha L 1 tissue 0.0856 0.6346 0.6021
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.0856 0.6346 0.6021
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0303 0.1997 1
Giardia lamblia 4-alpha-glucanotransferase, amylo-alpha-1,6-glucosidase 0.0153 0.0817 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0196 0.116 0.3971
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0303 0.1997 1
Trichomonas vaginalis sucrase-isomaltase, putative 0.0196 0.116 0.3971
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0136 0.0687 0.3361
Trichomonas vaginalis alpha-glucosidase, putative 0.0136 0.0687 0.1946
Trichomonas vaginalis alpha-glucosidase, putative 0.0196 0.116 0.3971
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0303 0.1997 1
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0136 0.0687 0.3361
Mycobacterium ulcerans alpha-L-fucosidase 0.0856 0.6346 1
Trypanosoma cruzi hypothetical protein, conserved 0.0196 0.116 0.5759
Trichomonas vaginalis alpha-glucosidase, putative 0.0196 0.116 0.3971
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0136 0.0687 0.1946
Echinococcus granulosus survival motor neuron protein 1 0.0237 0.148 0.0722
Schistosoma mansoni alpha-l-fucosidase 0.0856 0.6346 0.6483
Brugia malayi Alpha-L-fucosidase family protein 0.0856 0.6346 0.6313
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0196 0.116 0.108
Trichomonas vaginalis maltase-glucoamylase, putative 0.0196 0.116 0.3971
Echinococcus multilocularis lysosomal alpha glucosidase 0.132 1 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0196 0.116 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0196 0.116 0.108
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0143 0.0743 0.0425
Trichomonas vaginalis alpha-glucosidase, putative 0.0136 0.0687 0.1946

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5012 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.8356 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) 3.1623 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 of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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