Detailed information for compound 273252

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 390.263 | Formula: C19H17Cl2N3O2
  • H donors: 3 H acceptors: 3 LogP: 5.29 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(c(c1)Cl)Cl)NCCCNc1cc(O)c2c(n1)cccc2
  • InChi: 1S/C19H17Cl2N3O2/c20-14-7-6-12(10-15(14)21)19(26)23-9-3-8-22-18-11-17(25)13-4-1-2-5-16(13)24-18/h1-2,4-7,10-11H,3,8-9H2,(H,23,26)(H2,22,24,25)
  • InChiKey: OGMMLIFCZAGCMA-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
Escherichia coli methionyl-tRNA synthetase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Treponema pallidum methionyl-tRNA synthetase Get druggable targets OG5_127626 All targets in OG5_127626
Brugia malayi methionyl-tRNA synthetase Get druggable targets OG5_127626 All targets in OG5_127626
Babesia bovis methionyl-tRNA synthetase, putative Get druggable targets OG5_127626 All targets in OG5_127626
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127626 All targets in OG5_127626
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic Get druggable targets OG5_127626 All targets in OG5_127626
Candida albicans likely tRNA synthetase similar to S. cerevisiae MES1 (YGR264C) cytoplasmic methionyl tRNA synthetase Get druggable targets OG5_127626 All targets in OG5_127626
Loa Loa (eye worm) multisynthetase complex auxiliary component p43 Get druggable targets OG5_127626 All targets in OG5_127626
Candida albicans likely tRNA synthetase similar to S. cerevisiae MES1 (YGR264C) cytoplasmic methionyl tRNA synthetase Get druggable targets OG5_127626 All targets in OG5_127626
Chlamydia trachomatis methionine--tRNA ligase Get druggable targets OG5_127626 All targets in OG5_127626
Entamoeba histolytica methionyl-tRNA synthetase, putative Get druggable targets OG5_127626 All targets in OG5_127626
Schistosoma japonicum Methionyl-tRNA synthetase, cytoplasmic, putative Get druggable targets OG5_127626 All targets in OG5_127626
Schistosoma mansoni methionine-tRNA synthetase Get druggable targets OG5_127626 All targets in OG5_127626
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic Get druggable targets OG5_127626 All targets in OG5_127626
Schistosoma japonicum ko:K01874 methionyl-tRNA synthetase [EC6.1.1.10], putative Get druggable targets OG5_127626 All targets in OG5_127626
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis esterase, putative 0.0035 0.0444 0.1071
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0444 0.0149
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0137 0.4144 0.4029
Brugia malayi beta-lactamase 0.0035 0.0444 0.0326
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0444 0.0257
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0298 1 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0477 0.115
Onchocerca volvulus 0.0137 0.4144 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0137 0.4144 1
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.0106 0.3032 0.2896
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0616 0.1487
Loa Loa (eye worm) hypothetical protein 0.0035 0.0444 0.0257
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0444 0.0257
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0444 0.1071
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0444 0.1071
Trichomonas vaginalis aldo-keto reductase, putative 0.0137 0.4144 1
Toxoplasma gondii methionyl-tRNA synthetase 0.0034 0.0429 0.06
Echinococcus multilocularis aldo keto reductase 0.0137 0.4144 0.4029
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0137 0.4144 0.4029
Plasmodium falciparum aldehyde reductase, putative 0.004 0.0616 1
Plasmodium vivax aldehyde reductase, putative 0.004 0.0616 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0477 0.115
Schistosoma mansoni potassium channel beta 0.004 0.0616 0.0433
Toxoplasma gondii aldo-keto reductase 0.004 0.0616 0.1074
Loa Loa (eye worm) oxidoreductase 0.0137 0.4144 0.4029
Leishmania major aldo-keto reductase-like protein 0.0137 0.4144 1
Loa Loa (eye worm) oxidoreductase 0.0137 0.4144 0.4029
Leishmania major prostaglandin f synthase, putative 0.0137 0.4144 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0137 0.4144 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0137 0.4144 0.4029
Mycobacterium tuberculosis Conserved protein 0.0035 0.0444 0.0149
Echinococcus granulosus aldo keto reductase 0.0137 0.4144 0.4029
Trichomonas vaginalis aldo-keto reductase, putative 0.004 0.0616 0.1487
Trichomonas vaginalis aldo/keto reductase, putative 0.0137 0.4144 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0137 0.4144 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0241 0.7923 0.7883
Entamoeba histolytica aldose reductase, putative 0.0137 0.4144 1
Onchocerca volvulus 0.004 0.0616 0.0466
Echinococcus granulosus aldo keto reductase 0.0137 0.4144 0.4029
Mycobacterium tuberculosis Conserved protein 0.0035 0.0444 0.0149
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0444 0.0149
Mycobacterium leprae Probable lipase LipE 0.0035 0.0444 0.0272
Trypanosoma brucei aldo/keto reductase, putative 0.004 0.0616 0.1074
Loa Loa (eye worm) multisynthetase complex auxiliary component p43 0.0107 0.3055 0.292
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.0106 0.3032 0.2896
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0477 0.5
Schistosoma mansoni pol-related 0.0137 0.4144 0.4029
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0223 0.7265 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0137 0.4144 0.5111
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0137 0.4144 0.4029
Onchocerca volvulus 0.0137 0.4144 1
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0444 0.0149
Trichomonas vaginalis aldo-keto reductase, putative 0.0137 0.4144 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0137 0.4144 0.5111
Brugia malayi NADH-dependent xylose reductase 0.004 0.0616 0.0549
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0444 0.0149
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0137 0.4144 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0137 0.4144 0.4029
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0444 0.0257
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0137 0.4144 0.4029
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0137 0.4144 0.4029
Giardia lamblia Aldose reductase 0.0137 0.4144 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0137 0.4144 1
Mycobacterium leprae Possible oxidoreductase 0.004 0.0616 0.0725
Trypanosoma cruzi aldo/keto reductase, putative 0.004 0.0616 0.1487
Echinococcus multilocularis snurportin 1 0.0298 1 1
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0477 0.029
Echinococcus granulosus aldo keto reductase family 1, member B4 0.004 0.0616 0.0433
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0444 0.1071
Trichomonas vaginalis alcohol dehydrogenase, putative 0.004 0.0616 0.1487
Mycobacterium tuberculosis Probable oxidoreductase 0.0137 0.4144 0.5492
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0477 0.0721
Plasmodium falciparum aldo-keto reductase, putative 0.004 0.0616 1
Giardia lamblia Aldose reductase 0.0137 0.4144 0.5
Mycobacterium ulcerans hypothetical protein 0.004 0.0616 0.0466
Trichomonas vaginalis aldo-keto reductase, putative 0.004 0.0616 0.1487
Onchocerca volvulus 0.0137 0.4144 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0444 0.1071
Echinococcus granulosus aldo keto reductase 0.0137 0.4144 0.4029
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0477 0.115
Leishmania major hypothetical protein, conserved 0.0035 0.0444 0.1071
Mycobacterium ulcerans oxidoreductase 0.0137 0.4144 1
Trypanosoma brucei aldo-keto reductase, putative 0.0137 0.4144 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.4144 0.4029
Loa Loa (eye worm) inositol-1 0.0036 0.0477 0.029
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0477 0.0721
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0477 0.115
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0444 0.0149
Echinococcus multilocularis voltage gated potassium channel subunit 0.004 0.0616 0.0433
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0444 0.0272
Mycobacterium tuberculosis Conserved protein 0.004 0.0616 0.0398
Loa Loa (eye worm) hypothetical protein 0.0035 0.0444 0.0257
Entamoeba histolytica aldose reductase, putative 0.0137 0.4144 1
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.004 0.0616 0.1074
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0444 0.1071
Echinococcus multilocularis aldehyde reductase 0.0097 0.2705 0.2563
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0137 0.4144 0.4029
Loa Loa (eye worm) hypothetical protein 0.0035 0.0444 0.0257
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0137 0.4144 0.4029
Trypanosoma brucei prostaglandin f synthase 0.0137 0.4144 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0444 0.0257
Trichomonas vaginalis aldo/keto reductase, putative 0.0137 0.4144 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0137 0.4144 0.5111
Loa Loa (eye worm) oxidoreductase 0.0137 0.4144 0.4029
Trichomonas vaginalis aldo/keto reductase, putative 0.0137 0.4144 1
Echinococcus granulosus hypothetical protein 0.0137 0.4144 0.4029
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0477 0.0088
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0137 0.4144 1
Toxoplasma gondii ABC1 family protein 0.0035 0.0444 0.0638
Entamoeba histolytica alcohol dehydrogenase, putative 0.004 0.0616 0.1487
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0137 0.4144 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0137 0.4144 1
Trichomonas vaginalis aldo-keto reductase, putative 0.004 0.0616 0.1487
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0137 0.4144 0.4029
Echinococcus granulosus voltage gated potassium channel subunit 0.004 0.0616 0.0433
Onchocerca volvulus 0.0137 0.4144 1
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0444 0.0149
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0137 0.4144 0.4029
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0137 0.4144 0.4029
Loa Loa (eye worm) hypothetical protein 0.0035 0.0444 0.0257
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.0124 0.3669 0.8855
Trypanosoma cruzi aldo-keto reductase 0.0137 0.4144 1
Loa Loa (eye worm) beta-lactamase 0.0035 0.0444 0.0257
Trichomonas vaginalis aldo-keto reductase, putative 0.0137 0.4144 1
Echinococcus granulosus aldehyde reductase 0.0097 0.2705 0.2563
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0444 0.1071
Trichomonas vaginalis aldo-keto reductase, putative 0.0137 0.4144 1
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0477 0.029
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0477 0.115
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0137 0.4144 0.4029
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0137 0.4144 0.4029
Schistosoma mansoni inositol monophosphatase 0.0036 0.0477 0.029
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0444 0.0257
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0444 0.0257
Brugia malayi methionyl-tRNA synthetase 0.0124 0.3669 0.4498
Onchocerca volvulus 0.0137 0.4144 1
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0444 0.0638
Loa Loa (eye worm) oxidoreductase 0.0137 0.4144 0.4029
Schistosoma mansoni hypothetical protein 0.0298 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0137 0.4144 1
Echinococcus multilocularis aldo keto reductase 0.0137 0.4144 0.4029
Trichomonas vaginalis aldo-keto reductase, putative 0.0137 0.4144 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0137 0.4144 0.4029
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0444 0.0326
Trichomonas vaginalis aldo-keto reductase, putative 0.0137 0.4144 1
Mycobacterium tuberculosis Conserved protein 0.0035 0.0444 0.0149
Schistosoma mansoni aldo-keto reductase 0.0137 0.4144 0.4029
Brugia malayi glutamate-cysteine ligase modifier subunit 0.004 0.0616 0.0549
Chlamydia trachomatis methionine--tRNA ligase 0.0106 0.3032 0.5
Entamoeba histolytica aldose reductase, putative 0.0137 0.4144 1
Echinococcus multilocularis aldo keto reductase 0.0137 0.4144 0.4029
Entamoeba histolytica alcohol dehydrogenase, putative 0.004 0.0616 0.1487
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0477 0.115
Trypanosoma cruzi aldo/keto reductase, putative 0.0137 0.4144 1
Loa Loa (eye worm) oxidoreductase 0.0137 0.4144 0.4029
Brugia malayi beta-lactamase family protein 0.0035 0.0444 0.0326
Schistosoma mansoni aldo-keto reductase 0.0137 0.4144 0.4029
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0444 0.1071
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.004 0.0616 0.1487
Schistosoma mansoni inositol monophosphatase 0.0036 0.0477 0.029
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0477 0.115
Brugia malayi RNA, U transporter 1 0.0079 0.2061 0.2417
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0137 0.4144 0.5111
Brugia malayi beta-lactamase family protein 0.0035 0.0444 0.0326
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.004 0.0616 1
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.004 0.0616 0.0433
Brugia malayi Inositol-1 0.0036 0.0477 0.0368
Loa Loa (eye worm) hypothetical protein 0.0035 0.0444 0.0257
Onchocerca volvulus 0.0137 0.4144 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0137 0.4144 1
Schistosoma mansoni methionine-tRNA synthetase 0.0106 0.3032 0.2896
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0137 0.4144 0.4029
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.004 0.0616 0.1074
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0444 0.0149
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0444 0.5937
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0137 0.4144 0.4029
Brugia malayi follicle stimulating hormone receptor 0.0241 0.7923 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0137 0.4144 1
Treponema pallidum methionyl-tRNA synthetase 0.0124 0.3669 0.5
Loa Loa (eye worm) hypothetical protein 0.0106 0.3032 0.2896
Echinococcus multilocularis aldo keto reductase 0.0137 0.4144 0.4029
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0137 0.4144 0.4029
Toxoplasma gondii aldose reductase, putative 0.0137 0.4144 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0137 0.4144 1
Mycobacterium leprae Conserved hypothetical protein 0.0097 0.2705 0.6218
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0137 0.4144 0.4029
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0137 0.4144 0.4029

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 140 nM Compound tested for inhibition of Staphylococcus aureus MRS(methionyl tRNA synthetase) in aminoacylation assay ChEMBL. 12639554
IC50 (binding) = 140 nM Compound tested for inhibition of Staphylococcus aureus MRS(methionyl tRNA synthetase) in aminoacylation assay ChEMBL. 12639554
MIC (functional) > 64 ug ml-1 In vitro Antibacterial activity of compound against Staphylococcus aureus Oxford ChEMBL. 12639554
MIC (functional) > 64 ug ml-1 In vitro Antibacterial activity of compound against Enterococcus faecalis 1 ChEMBL. 12639554

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.

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