Detailed information for compound 980157

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 314.339 | Formula: C16H18N4O3
  • H donors: 3 H acceptors: 3 LogP: 0.22 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(nc1)Oc1ccccc1)CC[C@@H](C(=O)N)N
  • InChi: 1S/C16H18N4O3/c17-13(16(18)22)7-8-14(21)20-11-6-9-15(19-10-11)23-12-4-2-1-3-5-12/h1-6,9-10,13H,7-8,17H2,(H2,18,22)(H,20,21)/t13-/m0/s1
  • InChiKey: LJOISTVTSQVPGY-ZDUSSCGKSA-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
Homo sapiens leukotriene A4 hydrolase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis leukotriene A 4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) Get druggable targets OG5_129538 All targets in OG5_129538
Schistosoma japonicum ko:K01254 leukotriene-A4 hydrolase [EC3.3.2.6], putative Get druggable targets OG5_129538 All targets in OG5_129538
Echinococcus granulosus leukotriene A 4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
Candida albicans leukotriene A4 hydrolase/leucyl aminopeptidase Get druggable targets OG5_129538 All targets in OG5_129538
Candida albicans leukotriene A4 hydrolase/leucyl aminopeptidase Get druggable targets OG5_129538 All targets in OG5_129538
Loa Loa (eye worm) leukotriene A4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 leukotriene A4 hydrolase 611 aa 508 aa 22.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0807 1
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0807 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.0807 0.0807
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0279 1 1
Echinococcus multilocularis geminin 0.0198 0.6859 0.6859
Loa Loa (eye worm) hypothetical protein 0.0042 0.0807 0.0807
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0042 0.0807 0.084
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0807 1
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0807 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.4841 0.4841
Loa Loa (eye worm) transcription factor SMAD2 0.0139 0.4588 0.4588
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0055 0.1292 0.1352
Mycobacterium ulcerans hypothetical protein 0.0042 0.0807 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.089 0.0931
Mycobacterium tuberculosis Conserved protein 0.0042 0.0807 0.084
Mycobacterium tuberculosis Conserved protein 0.0042 0.0807 0.084
Mycobacterium leprae conserved hypothetical protein 0.0042 0.0807 0.5
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0042 0.0807 0.084
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.089 0.089
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.089 0.089
Brugia malayi MH2 domain containing protein 0.0139 0.4588 0.4799
Echinococcus granulosus survival motor neuron protein 1 0.0268 0.956 0.956
Loa Loa (eye worm) hypothetical protein 0.0042 0.0807 0.0807
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0807 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0807 0.0807
Echinococcus granulosus geminin 0.0198 0.6859 0.6859
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.089 0.089
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0139 0.4588 0.4588
Onchocerca volvulus 0.0146 0.4841 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0042 0.0807 1
Toxoplasma gondii ABC1 family protein 0.0042 0.0807 1
Mycobacterium tuberculosis Probable esterase LipL 0.0042 0.0807 0.084
Echinococcus multilocularis survival motor neuron protein 1 0.0268 0.956 0.956
Loa Loa (eye worm) beta-lactamase 0.0042 0.0807 0.0807
Trichomonas vaginalis esterase, putative 0.0042 0.0807 1
Brugia malayi beta-lactamase family protein 0.0042 0.0807 0.0844
Brugia malayi hypothetical protein 0.0146 0.4841 0.5064
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.0807 1
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0279 1 1
Schistosoma mansoni survival motor neuron protein 0.0055 0.1292 0.1292
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0807 0.0807
Brugia malayi hypothetical protein 0.0268 0.956 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.089 0.089
Schistosoma mansoni hypothetical protein 0.0198 0.6859 0.6859
Onchocerca volvulus 0.0055 0.1292 0.1204
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.089 0.089
Brugia malayi beta-lactamase 0.0042 0.0807 0.0844
Brugia malayi hypothetical protein 0.0128 0.4151 0.4342
Brugia malayi beta-lactamase family protein 0.0042 0.0807 0.0844
Leishmania major hypothetical protein, conserved 0.0042 0.0807 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0807 0.0807
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0279 1 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0807 0.0807
Mycobacterium tuberculosis Probable lipase LipD 0.0042 0.0807 0.084
Mycobacterium ulcerans beta-lactamase 0.0042 0.0807 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0 0.5
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0042 0.0807 0.084
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0807 1
Schistosoma mansoni hypothetical protein 0.0055 0.1292 0.1292
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.089 0.089
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.0807 0.0807
Mycobacterium tuberculosis Probable lipase LipE 0.0042 0.0807 0.084
Mycobacterium tuberculosis Conserved protein 0.0042 0.0807 0.084
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.0807 0.0844
Mycobacterium tuberculosis Probable hydrolase 0.0042 0.0807 0.084
Loa Loa (eye worm) hypothetical protein 0.0268 0.956 0.956
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.089 0.089
Schistosoma mansoni hypothetical protein 0.0198 0.6859 0.6859
Mycobacterium ulcerans lipase LipD 0.0042 0.0807 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0269 0.9606 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0807 0.0807
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.0807 0.0807
Mycobacterium leprae Probable lipase LipE 0.0042 0.0807 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.089 0.089
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0807 0.0807
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0807 1
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0807 1
Mycobacterium ulcerans esterase/lipase LipP 0.0042 0.0807 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2600 nM Inhibition of human recombinant LTA4-h by peptidase assay ChEMBL. 18394906

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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