Detailed information for compound 1584136

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 353.63 | Formula: C16H11Cl3N2O
  • H donors: 2 H acceptors: 2 LogP: 4.45 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)c1c[nH]c(n1)C(c1ccc(c(c1)Cl)Cl)O
  • InChi: 1S/C16H11Cl3N2O/c17-11-4-1-9(2-5-11)14-8-20-16(21-14)15(22)10-3-6-12(18)13(19)7-10/h1-8,15,22H,(H,20,21)
  • InChiKey: QFJXGXINXIAGCS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Trypanosoma brucei methionyl-tRNA synthetase, putative Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens Rap guanine nucleotide exchange factor (GEF) 4 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
Mycobacterium leprae Probable methionyl-tRNA synthase MetS 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
Leishmania infantum methionyl-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
Trypanosoma congolense 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
Leishmania braziliensis methionyl-tRNA synthetase, putative 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
Cryptosporidium hominis methionine -- tRNA ligase 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
Theileria parva methionyl-tRNA synthetase, 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
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Plasmodium berghei methionine--tRNA ligase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Brugia malayi N-terminal motif family protein Get druggable targets OG5_131726 All targets in OG5_131726
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
Plasmodium knowlesi methionine--tRNA ligase, putative 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
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Giardia lamblia Methionyl-tRNA synthetase 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
Echinococcus granulosus methionine 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
Trichomonas vaginalis methionine-tRNA synthetase, putative 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
Leishmania donovani 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
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 mexicana methionyl-tRNA synthetase, putative 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
Trypanosoma cruzi methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog Get druggable targets OG5_131726 All targets in OG5_131726
Neospora caninum Methionine--tRNA ligase (EC 6.1.1.10), related Get druggable targets OG5_127468 All targets in OG5_127468
Onchocerca volvulus 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
Mycobacterium ulcerans methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131726 All targets in OG5_131726
Leishmania major methionyl-tRNA synthetase, putative 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 vivax methionine--tRNA ligase, 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
Theileria parva 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
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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 segment polarity protein dishevelled 0.0011 0.0146 0.0524
Treponema pallidum leucyl-tRNA synthetase 0.0025 0.0841 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0542 0.194
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) 0.0066 0.2793 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.0146 0.0146
Brugia malayi regulator of G-protein signaling egl-10 0.0011 0.0146 0.0146
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0542 0.194
Echinococcus multilocularis Smad4 0.001 0.0103 0.037
Loa Loa (eye worm) tyrosyl-tRNA synthetase 0.0041 0.1588 0.1588
Loa Loa (eye worm) DIX domain-containing protein 0.0011 0.0146 0.0146
Echinococcus granulosus GPCR family 2 0.0019 0.0542 0.194
Mycobacterium ulcerans methionyl-tRNA synthetase 0.0066 0.2793 1
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.0025 0.0841 1
Echinococcus granulosus smad 0.001 0.0103 0.037
Brugia malayi MH2 domain containing protein 0.0144 0.649 0.649
Brugia malayi MH1 domain containing protein 0.001 0.0103 0.0103
Schistosoma mansoni dishevelled 0.0011 0.0146 0.0524
Brugia malayi hypothetical protein 0.0011 0.0146 0.0146
Trichomonas vaginalis methionine-tRNA synthetase, putative 0.0066 0.2793 1
Loa Loa (eye worm) Smad1 0.001 0.0103 0.0103
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0542 0.0542
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0218 1 1
Echinococcus multilocularis regulator of G protein signaling 7 0.0011 0.0146 0.0524
Schistosoma mansoni methionine-tRNA synthetase 0.0066 0.2793 1
Schistosoma mansoni hypothetical protein 0.0019 0.0542 0.194
Loa Loa (eye worm) hypothetical protein 0.0025 0.0841 0.0841
Loa Loa (eye worm) hypothetical protein 0.006 0.2498 0.2498
Schistosoma mansoni dishevelled 0.0011 0.0146 0.0524
Schistosoma mansoni smad1 5 8 and 0.001 0.0103 0.037
Brugia malayi MH2 domain containing protein 0.001 0.0103 0.0103
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0011 0.0146 0.0146
Schistosoma mansoni leucyl-tRNA synthetase 0.0025 0.0841 0.3012
Schistosoma mansoni regulator of G protein signaling 0.0011 0.0146 0.0524
Leishmania major methionyl-tRNA synthetase, putative 0.0066 0.2793 1
Onchocerca volvulus 0.0011 0.0146 0.0146
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.649 0.649
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2498 0.2498
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2498 0.2498
Loa Loa (eye worm) hypothetical protein 0.0011 0.0146 0.0146
Chlamydia trachomatis methionine--tRNA ligase 0.0025 0.0841 0.5
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0103 0.037
Loa Loa (eye worm) hypothetical protein 0.0025 0.0841 0.0841
Brugia malayi MH1 domain containing protein 0.001 0.0103 0.0103
Brugia malayi protein ZK524.3 0.0025 0.0841 0.0841
Schistosoma mansoni hypothetical protein 0.0019 0.0542 0.194
Loa Loa (eye worm) methionyl-tRNA synthetase 0.0066 0.2793 0.2793
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0011 0.0146 0.0524
Giardia lamblia Methionyl-tRNA synthetase 0.0066 0.2793 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0103 0.037
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0103 0.0103
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0542 0.194
Loa Loa (eye worm) hypothetical protein 0.0041 0.1593 0.1593
Echinococcus granulosus segment polarity protein dishevelled 0.0011 0.0146 0.0524
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0011 0.0146 0.0146
Echinococcus multilocularis leucyl tRNA synthetase 0.0025 0.0841 0.3012
Echinococcus granulosus regulator of G protein signaling 7 0.0011 0.0146 0.0524
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.0025 0.0841 0.3012
Echinococcus multilocularis GPCR, family 2 0.0019 0.0542 0.194
Schistosoma mansoni Smad4 0.001 0.0103 0.037
Schistosoma mansoni hypothetical protein 0.0019 0.0542 0.194
Echinococcus multilocularis regulator of G protein signaling 7 0.0011 0.0146 0.0524
Schistosoma mansoni z-protein (S1r protein) 0.0011 0.0146 0.0524
Schistosoma mansoni dep domain containing protein 0.0011 0.0146 0.0524
Brugia malayi MH2 domain containing protein 0.001 0.0103 0.0103
Trypanosoma brucei methionyl-tRNA synthetase, putative 0.0066 0.2793 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0542 0.194
Schistosoma mansoni smad 0.001 0.0103 0.037
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.0025 0.0841 0.3012
Chlamydia trachomatis leucine--tRNA ligase 0.0025 0.0841 0.5
Echinococcus multilocularis methionine tRNA synthetase 0.0066 0.2793 1
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0103 0.037
Plasmodium vivax methionine--tRNA ligase, putative 0.0066 0.2793 1
Mycobacterium leprae Probable methionyl-tRNA synthase MetS 0.0066 0.2793 0.5
Schistosoma mansoni smad1 5 8 and 0.001 0.0103 0.037
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0011 0.0146 0.0146
Schistosoma mansoni methionine-tRNA synthetase 0.0025 0.0841 0.3012
Echinococcus multilocularis smad 0.001 0.0103 0.037
Onchocerca volvulus 0.0041 0.1588 0.1588
Plasmodium falciparum methionine--tRNA ligase 0.0066 0.2793 1
Brugia malayi DIX domain containing protein 0.0011 0.0146 0.0146
Loa Loa (eye worm) hypothetical protein 0.0025 0.0841 0.0841
Schistosoma mansoni hypothetical protein 0.0019 0.0542 0.194
Echinococcus multilocularis segment polarity protein dishevelled 0.0011 0.0146 0.0524
Treponema pallidum methionyl-tRNA synthetase 0.0025 0.0841 0.5
Loa Loa (eye worm) hypothetical protein 0.0218 1 1
Brugia malayi methionyl-tRNA synthetase 0.0025 0.0841 0.0841
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0103 0.0103
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0103 0.037
Toxoplasma gondii tRNA ligases class I (M) protein 0.0025 0.0841 0.2626
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0103 0.037
Echinococcus granulosus methionine tRNA synthetase 0.0066 0.2793 1
Toxoplasma gondii methionyl-tRNA synthetase 0.0066 0.2793 1
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase 0.0066 0.2793 1
Brugia malayi Smad1 0.001 0.0103 0.0103
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.0103 0.037
Loa Loa (eye worm) hypothetical protein 0.0019 0.0542 0.0542
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0011 0.0146 0.0146
Echinococcus granulosus Smad4 0.001 0.0103 0.037
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.649 0.649
Echinococcus granulosus regulator of G protein signaling 7 0.0011 0.0146 0.0524
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0542 0.0542
Schistosoma mansoni hypothetical protein 0.0041 0.1593 0.5703
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0011 0.0146 0.0524
Echinococcus granulosus segment polarity protein dishevelled 0.0011 0.0146 0.0524
Echinococcus granulosus Pleckstrin G protein interacting region 0.0011 0.0146 0.0524
Loa Loa (eye worm) hypothetical protein 0.0011 0.0146 0.0146
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1593 0.1593
Brugia malayi methionyl-tRNA synthetase 0.0066 0.2793 0.2793
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0542 0.0542
Brugia malayi hypothetical protein 0.0011 0.0146 0.0146
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2498 0.2498
Trypanosoma cruzi methionyl-tRNA synthetase, putative 0.0066 0.2793 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 4.262 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) 7.792 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) 15.8489 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 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) 17.7828 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) 31.6228 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) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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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