Detailed information for compound 1588078

Basic information

Technical information
  • TDR Targets ID: 1588078
  • Name: N-[(4-chlorophenyl)methyl]-1-methyl-4-morphol in-4-ylsulfonylpyrrole-2-carboxamide
  • MW: 397.876 | Formula: C17H20ClN3O4S
  • H donors: 1 H acceptors: 3 LogP: 1.17 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc(cn1C)S(=O)(=O)N1CCOCC1)NCc1ccc(cc1)Cl
  • InChi: 1S/C17H20ClN3O4S/c1-20-12-15(26(23,24)21-6-8-25-9-7-21)10-16(20)17(22)19-11-13-2-4-14(18)5-3-13/h2-5,10,12H,6-9,11H2,1H3,(H,19,22)
  • InChiKey: OLFOTTROOHLYKC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(4-chlorophenyl)methyl]-1-methyl-4-morpholinosulfonyl-pyrrole-2-carboxamide
  • N-[(4-chlorophenyl)methyl]-1-methyl-4-morpholinosulfonyl-2-pyrrolecarboxamide
  • N-(4-chlorobenzyl)-1-methyl-4-morpholinosulfonyl-pyrrole-2-carboxamide
  • N-[(4-chlorophenyl)methyl]-1-methyl-4-morpholin-4-ylsulfonyl-pyrrole-2-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Trypanosoma brucei methionyl-tRNA synthetase, putative Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium knowlesi methionine--tRNA ligase, 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
Trypanosoma cruzi 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
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 infantum methionyl-tRNA synthetase, 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium falciparum methionine--tRNA ligase Get druggable targets OG5_127468 All targets in OG5_127468
Onchocerca volvulus 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
Plasmodium vivax methionine--tRNA ligase, putative 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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Toxoplasma gondii methionyl-tRNA synthetase 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
Loa Loa (eye worm) tyrosyl-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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Theileria parva methionyl-tRNA synthetase, putative 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
Trypanosoma brucei gambiense 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
Trichomonas vaginalis methionine-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
Leishmania donovani methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
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
Echinococcus granulosus methionine tRNA synthetase 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
Giardia lamblia 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K01874 methionyl-tRNA synthetase [EC6.1.1.10], 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
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) Get druggable targets OG5_127468 All targets in OG5_127468
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
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
Mycobacterium ulcerans methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania major 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
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae Probable methionyl-tRNA synthase MetS 0.0066 0.0727 0.5
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.037 0.9449 0.9406
Entamoeba histolytica replication factor A protein 1, putative 0.0168 0.3629 0.5
Schistosoma mansoni methionine-tRNA synthetase 0.0066 0.0727 0.0334
Brugia malayi BRCA2 repeat family protein 0.0079 0.108 0.0701
Loa Loa (eye worm) replication factor A 73 kDa subunit 0.039 1 1
Echinococcus multilocularis replication protein A 70 kDa DNA binding 0.039 1 1
Trypanosoma cruzi Replication factor A protein 1 0.0187 0.418 1
Echinococcus multilocularis methionine tRNA synthetase 0.0066 0.0727 0.0334
Loa Loa (eye worm) BRCA2 repeat family protein 0.0079 0.108 0.108
Plasmodium vivax replication protein A1, large subunit, putative 0.0187 0.418 1
Giardia lamblia Methionyl-tRNA synthetase 0.0066 0.0727 1
Onchocerca volvulus Putative replication factor A 73 kDa subunit 0.0349 0.8826 1
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0187 0.418 0.3724
Echinococcus granulosus methionine tRNA synthetase 0.0066 0.0727 0.0334
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase 0.0066 0.0727 0.5
Schistosoma mansoni replication factor A 1 rfa1 0.039 1 1
Mycobacterium ulcerans methionyl-tRNA synthetase 0.0066 0.0727 0.5
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.039 1 1
Loa Loa (eye worm) methionyl-tRNA synthetase 0.0066 0.0727 0.0727
Trypanosoma brucei Replication factor A protein 1 0.0187 0.418 1
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) 0.0066 0.0727 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0407 0.0407
Echinococcus granulosus replication protein A 70 kDa DNA binding 0.039 1 1
Brugia malayi methionyl-tRNA synthetase 0.0066 0.0727 0.0334
Plasmodium falciparum replication protein A1, large subunit 0.0187 0.418 1
Toxoplasma gondii replication factor-a protein 1 (rpa1) subfamily protein 0.0187 0.418 1
Leishmania major replication factor A, 51kDa subunit, putative 0.0187 0.418 1
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.039 1 1
Toxoplasma gondii OB-fold nucleic acid binding domain-containing protein 0.0098 0.1631 0.2618

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 11.244 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) 29.758 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) 0.8913 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.9362 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.