Detailed information for compound 261349

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.223 | Formula: C16H10BrNO5S
  • H donors: 2 H acceptors: 6 LogP: 2.82 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)S(=O)(=O)O
  • InChi: 1S/C16H10BrNO5S/c17-10-3-1-9(2-4-10)15-8-13(16(19)20)12-7-11(24(21,22)23)5-6-14(12)18-15/h1-8H,(H,19,20)(H,21,22,23)
  • InChiKey: UBLBOXFCHGYNRT-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
Candida albicans Prolyl-tRNA synthetase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii prolyl-tRNA synthetase-related Get druggable targets OG5_128299 All targets in OG5_128299
Schistosoma japonicum Probable prolyl-tRNA synthetase, mitochondrial precursor, putative Get druggable targets OG5_128299 All targets in OG5_128299
Echinococcus granulosus prolyl tRNA synthetase mitochondrial Get druggable targets OG5_128299 All targets in OG5_128299
Plasmodium knowlesi proline--tRNA ligase, putative Get druggable targets OG5_128299 All targets in OG5_128299
Plasmodium berghei proline--tRNA ligase, putative Get druggable targets OG5_128299 All targets in OG5_128299
Mycobacterium tuberculosis Probable prolyl-tRNA synthetase ProS (proline--tRNA ligase) (PRORS) (global RNA synthesis factor) (proline translase) Get druggable targets OG5_128299 All targets in OG5_128299
Theileria parva prolyl-tRNA synthetase, putative Get druggable targets OG5_128299 All targets in OG5_128299
Mycobacterium ulcerans prolyl-tRNA synthetase Get druggable targets OG5_128299 All targets in OG5_128299
Plasmodium vivax proline--tRNA ligase, putative Get druggable targets OG5_128299 All targets in OG5_128299
Brugia malayi probable proline-trna synthetase - fission yeast, putative Get druggable targets OG5_128299 All targets in OG5_128299
Echinococcus multilocularis prolyl tRNA synthetase, mitochondrial Get druggable targets OG5_128299 All targets in OG5_128299
Chlamydia trachomatis proline--tRNA ligase Get druggable targets OG5_128299 All targets in OG5_128299
Plasmodium falciparum proline--tRNA ligase, putative Get druggable targets OG5_128299 All targets in OG5_128299
Wolbachia endosymbiont of Brugia malayi prolyl-tRNA synthetase Get druggable targets OG5_128299 All targets in OG5_128299
Babesia bovis tRNA synthetase class II core domain containing protein Get druggable targets OG5_128299 All targets in OG5_128299
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128299 All targets in OG5_128299
Treponema pallidum prolyl-tRNA synthetase Get druggable targets OG5_128299 All targets in OG5_128299
Schistosoma japonicum ko:K01881 prolyl-tRNA synthetase [EC6.1.1.15], putative Get druggable targets OG5_128299 All targets in OG5_128299
Brugia malayi Met-10+ like-protein Get druggable targets OG5_128299 All targets in OG5_128299
Schistosoma mansoni prolyl-tRNA synthetase Get druggable targets OG5_128299 All targets in OG5_128299
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major threonyl-tRNA synthetase, putative Prolyl-tRNA synthetase   575 aa 477 aa 18.2 %
Leishmania braziliensis threonyl-tRNA synthetase, putative Prolyl-tRNA synthetase   575 aa 501 aa 18.4 %
Leishmania donovani threonyl-tRNA synthetase, putative Prolyl-tRNA synthetase   575 aa 498 aa 18.3 %
Leishmania mexicana threonyl-tRNA synthetase, putative Prolyl-tRNA synthetase   575 aa 482 aa 18.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis integrin beta 2 0.0225 0.0864 0.0844
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.2253 1 1
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.2253 1 1
Plasmodium falciparum ribonucleoside-diphosphate reductase small chain, putative 0.0102 0.0307 0.0286
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.0755 0.3249 0.3491
Brugia malayi Kelch motif family protein 0.0046 0.0057 0.0057
Loa Loa (eye worm) hypothetical protein 0.0046 0.0057 0.0008
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.2253 1 1
Brugia malayi Integrin beta pat-3 precursor 0.0304 0.1219 0.1219
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.2099 0.9306 1
Schistosoma mansoni integrin beta subunit 0.0179 0.0656 0.0636
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit beta 0.0102 0.0307 0.0274
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.2253 1 1
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.2099 0.9306 1
Plasmodium vivax ribonucleotide reductase small subunit, putative 0.0102 0.0307 0.0286
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.03 0.1201 0.0922
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.03 0.1201 0.0922
Mycobacterium tuberculosis Probable transcriptional regulatory protein NrdR 0.0154 0.0542 0.0582
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0044 0.0048 0.0027
Brugia malayi hypothetical protein 0.0046 0.0057 0.0057
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0644 0.275 0.176
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit beta 0.03 0.1201 0.1154
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0044 0.0048 0.0027
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.2099 0.9306 1
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.2099 0.9306 0.5
Treponema pallidum ribonucleotide-diphosphate reductase subunit beta 0.03 0.1201 0.1154
Brugia malayi probable proline-trna synthetase - fission yeast, putative 0.0045 0.0053 0.0053
Echinococcus multilocularis adam 0.0068 0.0154 0.0133
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdF1 (ribonucleotide reductase small subunit) (R2F protein) 0.03 0.1201 0.129
Echinococcus granulosus adam 0.0068 0.0154 0.0133
Echinococcus granulosus ribonucleoside diphosphate reductase subunit 0.03 0.1201 0.1182
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit beta 0.03 0.1201 0.124
Schistosoma mansoni ribonucleoside-diphosphate reductase small chain 0.03 0.1201 0.1182
Brugia malayi ribonucleotide reductase 2 0.03 0.1201 0.1201
Echinococcus granulosus subfamily M12B unassigned peptidase 0.0044 0.0048 0.0027
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.2253 1 1
Echinococcus granulosus integrin beta 2 0.0225 0.0864 0.0844
Mycobacterium ulcerans transcriptional regulator NrdR 0.0154 0.0542 0.0528
Brugia malayi hypothetical protein 0.0058 0.011 0.011
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.2099 0.9306 1
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.03 0.1201 0.0922
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.2253 1 1
Plasmodium vivax ribonucleoside-diphosphate reductase small chain, putative 0.03 0.1201 0.1182
Loa Loa (eye worm) hypothetical protein 0.0045 0.0053 0.0005
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.2253 1 1
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.2253 1 1
Echinococcus multilocularis ribonucleoside diphosphate reductase subunit 0.03 0.1201 0.1182
Echinococcus multilocularis subfamily M12B unassigned peptidase 0.0044 0.0048 0.0027
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0046 0.0057 0.0008
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain, putative 0.03 0.1201 0.0922
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.2253 1 1
Mycobacterium leprae conserved hypothetical protein 0.0154 0.0542 0.0261
Plasmodium falciparum ribonucleoside-diphosphate reductase small chain, putative 0.03 0.1201 0.1182
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdB (ribonucleotide reductase small chain) 0.03 0.1201 0.129
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0058 0.011 0.0089
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.2253 1 1
Chlamydia trachomatis transcriptional repressor NrdR 0.0154 0.0542 0.0491
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.2253 1 1
Loa Loa (eye worm) ribonucleotide reductase M2 B 0.03 0.1201 0.1158
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.2253 1 1
Loa Loa (eye worm) integrin beta-2 0.0304 0.1219 0.1176

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15 uM Aminoacylation activity against Candida albicans prolyl-tRNA synthetase ChEMBL. 11229766
IC50 (binding) = 15 uM Aminoacylation activity against Candida albicans prolyl-tRNA synthetase ChEMBL. 11229766
IC50 (binding) > 100 uM Aminoacylation activity against human prolyl-tRNA synthetase ChEMBL. 11229766
IC50 (binding) > 100 uM Aminoacylation activity against human prolyl-tRNA synthetase ChEMBL. 11229766

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

1 literature reference was collected for this gene.

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