Detailed information for compound 1572631

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 437.962 | Formula: C25H28ClN3O2
  • H donors: 2 H acceptors: 2 LogP: 4.07 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)CN([C@H]1C[C@@H]2N(C(=O)[C@H]1[C@@H](O)C)CCc1c2[nH]c2c1cccc2)C
  • InChi: 1S/C25H28ClN3O2/c1-15(30)23-21(28(2)14-16-7-9-17(26)10-8-16)13-22-24-19(11-12-29(22)25(23)31)18-5-3-4-6-20(18)27-24/h3-10,15,21-23,27,30H,11-14H2,1-2H3/t15-,21-,22-,23-/m0/s1
  • InChiKey: PYXDDQSIFBRJLR-OBAATPRFSA-N  

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 glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
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
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) Get druggable targets OG5_127468 All targets in OG5_127468
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Theileria parva methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K01874 methionyl-tRNA synthetase [EC6.1.1.10], 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
Leishmania donovani 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
Mycobacterium leprae Probable methionyl-tRNA synthase MetS Get druggable targets OG5_127468 All targets in OG5_127468
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium berghei methionine--tRNA ligase, 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
Neospora caninum Methionine--tRNA ligase (EC 6.1.1.10), related Get druggable targets OG5_127468 All targets in OG5_127468
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium falciparum methionine--tRNA ligase Get druggable targets OG5_127468 All targets in OG5_127468
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium yoelii methionyl-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
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus methionine tRNA synthetase 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
Echinococcus multilocularis methionine tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Onchocerca volvulus 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
Cryptosporidium hominis methionine -- tRNA ligase 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) 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 vivax methionine--tRNA ligase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) tyrosyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei methionyl-tRNA synthetase, putative 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
Leishmania braziliensis methionyl-tRNA synthetase, 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
Trypanosoma congolense 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
Leishmania infantum methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Trichomonas vaginalis methionine-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 methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521

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
Mycobacterium ulcerans methionyl-tRNA synthetase 0.0066 1 1
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) 0.0066 1 0.5
Loa Loa (eye worm) tyrosyl-tRNA synthetase 0.0041 0.3826 0.3826
Trichomonas vaginalis methionine-tRNA synthetase, putative 0.0066 1 0.5
Loa Loa (eye worm) methionyl-tRNA synthetase 0.0066 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.6997 0.5659
Trypanosoma brucei methionyl-tRNA synthetase, putative 0.0066 1 1
Chlamydia trachomatis leucine--tRNA ligase 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.3851 0.3851
Schistosoma mansoni DNA polymerase eta 0.0054 0.6997 0.6997
Treponema pallidum methionyl-tRNA synthetase 0.0025 0 0.5
Chlamydia trachomatis methionine--tRNA ligase 0.0025 0 0.5
Schistosoma mansoni methionine-tRNA synthetase 0.0066 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.3851 0.3851
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.8491 0.8491
Plasmodium falciparum methionine--tRNA ligase 0.0066 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.6997 0.6997
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.3082 0.3082
Echinococcus multilocularis dna polymerase eta 0.0054 0.6997 0.6997
Plasmodium vivax methionine--tRNA ligase, putative 0.0066 1 1
Echinococcus granulosus methionine tRNA synthetase 0.0066 1 1
Giardia lamblia Methionyl-tRNA synthetase 0.0066 1 1
Onchocerca volvulus 0.0041 0.3826 0.5
Echinococcus multilocularis methionine tRNA synthetase 0.0066 1 1
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.0025 0 0.5
Leishmania major methionyl-tRNA synthetase, putative 0.0066 1 1
Trypanosoma cruzi methionyl-tRNA synthetase, putative 0.0066 1 1
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase 0.0066 1 1
Treponema pallidum leucyl-tRNA synthetase 0.0025 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.8491 0.8491
Loa Loa (eye worm) hypothetical protein 0.0054 0.6997 0.6997
Mycobacterium leprae Probable methionyl-tRNA synthase MetS 0.0066 1 0.5
Toxoplasma gondii methionyl-tRNA synthetase 0.0066 1 1
Echinococcus granulosus dna polymerase eta 0.0054 0.6997 0.6997
Leishmania major DNA polymerase eta, putative 0.0038 0.3082 0.3082
Loa Loa (eye worm) hypothetical protein 0.006 0.8491 0.8491
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.3851 0.3851
Leishmania major DNA polymerase eta, putative 0.0054 0.6997 0.6997
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.8491 0.8491

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 0.974 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) 1.495 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) 3.5481 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (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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