Detailed information for compound 1536883

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 372.872 | Formula: C18H17ClN4OS
  • H donors: 3 H acceptors: 2 LogP: 3.36 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1scc(n1)C(Cc1ccc(cc1)Cl)N)Nc1ccccc1
  • InChi: 1S/C18H17ClN4OS/c19-13-8-6-12(7-9-13)10-15(20)16-11-25-18(22-16)23-17(24)21-14-4-2-1-3-5-14/h1-9,11,15H,10,20H2,(H2,21,22,23,24)
  • InChiKey: SHLFHGPJSLTUOV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Trypanosoma brucei methionyl-tRNA synthetase, putative 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
Plasmodium knowlesi methionine--tRNA ligase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Leishmania mexicana methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Onchocerca volvulus Get druggable targets OG5_127468 All targets in OG5_127468
Plasmodium yoelii methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Trypanosoma brucei gambiense methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Trichomonas vaginalis methionine-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Schistosoma mansoni methionine-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Giardia lamblia Methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Trypanosoma congolense methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Loa Loa (eye worm) methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Echinococcus multilocularis methionine tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) Get druggable targets OG5_127468 All targets in OG5_127468
Leishmania infantum methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Brugia malayi methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Candida albicans mitochondrial tRNA methionyl-tRNA synthetase similar to S. cerevisiae MSM1 (YGR171C) mitochondrial methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Loa Loa (eye worm) tyrosyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Plasmodium falciparum methionine--tRNA ligase Get druggable targets OG5_127468 All targets in OG5_127468
Plasmodium berghei methionine--tRNA ligase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Babesia bovis methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Trypanosoma brucei methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Neospora caninum Methionine--tRNA ligase (EC 6.1.1.10), related Get druggable targets OG5_127468 All targets in OG5_127468
Theileria parva methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Cryptosporidium parvum methionyl-tRNA synthetase of possible bacterial origin Get druggable targets OG5_127468 All targets in OG5_127468
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Cryptosporidium hominis methionine -- tRNA ligase Get druggable targets OG5_127468 All targets in OG5_127468
Theileria parva methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Schistosoma japonicum ko:K01874 methionyl-tRNA synthetase [EC6.1.1.10], putative Get druggable targets OG5_127468 All targets in OG5_127468
Plasmodium vivax methionine--tRNA ligase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Candida albicans mitochondrial tRNA methionyl-tRNA synthetase similar to S. cerevisiae MSM1 (YGR171C) mitochondrial methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Leishmania braziliensis methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Mycobacterium leprae Probable methionyl-tRNA synthase MetS Get druggable targets OG5_127468 All targets in OG5_127468
Echinococcus granulosus methionine tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Mycobacterium ulcerans methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Trypanosoma cruzi methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Leishmania major methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Toxoplasma gondii methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Leishmania donovani methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
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
Echinococcus multilocularis nmda type glutamate receptor 0.0069 0.371 1
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.005 0.207 0.5993
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase 0.0066 0.3455 1
Plasmodium vivax methionine--tRNA ligase, putative 0.0066 0.3455 1
Mycobacterium ulcerans methionyl-tRNA synthetase 0.0066 0.3455 1
Brugia malayi Glutamate receptor 1 precursor 0.0053 0.2298 0.2298
Echinococcus multilocularis glutamate receptor 2 0.0053 0.2298 0.6195
Trypanosoma cruzi methionyl-tRNA synthetase, putative 0.0066 0.3455 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0063 0.3139 0.8461
Loa Loa (eye worm) hypothetical protein 0.0041 0.133 0.133
Trichomonas vaginalis methionine-tRNA synthetase, putative 0.0066 0.3455 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0063 0.3139 0.8461
Schistosoma mansoni glutamate receptor NMDA 0.0063 0.3139 0.9086
Schistosoma mansoni glutamate receptor kainate 0.0053 0.2298 0.6653
Loa Loa (eye worm) tyrosyl-tRNA synthetase 0.0041 0.1322 0.1322
Loa Loa (eye worm) methionyl-tRNA synthetase 0.0066 0.3455 0.3455
Giardia lamblia Methionyl-tRNA synthetase 0.0066 0.3455 1
Mycobacterium leprae Probable methionyl-tRNA synthase MetS 0.0066 0.3455 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2933 0.2933
Loa Loa (eye worm) glutamate receptor 2 0.0053 0.2298 0.2298
Echinococcus granulosus glutamate NMDA receptor subunit 0.0053 0.2298 0.6195
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Echinococcus multilocularis glutamate receptor 2 0.0043 0.1499 0.4041
Loa Loa (eye worm) hypothetical protein 0.006 0.2933 0.2933
Toxoplasma gondii methionyl-tRNA synthetase 0.0066 0.3455 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0063 0.3139 0.8461
Echinococcus multilocularis glutamate receptor 2 0.0063 0.3139 0.8461
Echinococcus multilocularis methionine tRNA synthetase 0.0066 0.3455 0.9311
Plasmodium falciparum methionine--tRNA ligase 0.0066 0.3455 1
Chlamydia trachomatis glutamine binding protein 0.005 0.207 1
Schistosoma mansoni glutamate receptor kainate 0.0053 0.2298 0.6653
Loa Loa (eye worm) glutamate receptor 1 0.0053 0.2298 0.2298
Schistosoma mansoni ATP-binding cassette transporter 0.0053 0.2298 0.6653
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0063 0.3139 0.8461
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0063 0.3139 0.8461
Leishmania major methionyl-tRNA synthetase, putative 0.0066 0.3455 1
Echinococcus granulosus nmda type glutamate receptor 0.0069 0.371 1
Schistosoma mansoni glutamate receptor kainate 0.0053 0.2298 0.6653
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.005 0.207 1
Trypanosoma brucei methionyl-tRNA synthetase, putative 0.0066 0.3455 0.5
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.0025 0 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.005 0.207 1
Schistosoma mansoni hypothetical protein 0.0041 0.133 0.3851
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2933 0.2933
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2933 0.2933
Echinococcus granulosus glutamate receptor 2 0.0063 0.3139 0.8461
Schistosoma mansoni glutamate receptor AMPA 0.0053 0.2298 0.6653
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.133 0.133
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) 0.0066 0.3455 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0053 0.2298 0.6195
Brugia malayi Glutamate receptor 2 precursor 0.0053 0.2298 0.2298
Onchocerca volvulus 0.0041 0.1322 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0063 0.3139 0.8461
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0063 0.3139 0.8461
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.005 0.207 1
Echinococcus granulosus methionine tRNA synthetase 0.0066 0.3455 0.9311
Echinococcus granulosus glutamate receptor 2 0.0043 0.1499 0.4041
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Brugia malayi methionyl-tRNA synthetase 0.0066 0.3455 0.3455
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0069 0.371 1
Schistosoma mansoni glutamate receptor AMPA 0.0053 0.2298 0.6653
Schistosoma mansoni methionine-tRNA synthetase 0.0066 0.3455 1
Schistosoma mansoni glutamate receptor NMDA 0.0053 0.2298 0.6653
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0063 0.3139 0.8461

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 59.639 uM PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the GAA850 frataxin (FXN) promoter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540364, AID588328, AID588350, AID588351] ChEMBL. No reference
EC50 (functional) > 59.639 uM PUBCHEM_BIOASSAY: Counterscreen for activators of the GAA850 frataxin promoter: luminescence-based cell-based high throughput dose response assay to identify activators of the GAA30 frataxin promoter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540364, AID588328, AID588350, AID588351] ChEMBL. No reference
EC50 (functional) > 89.193 uM PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 2.088 uM PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 4.071 uM PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (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) 15.8489 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) 15.8489 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) 23.1093 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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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