Detailed information for compound 1018803

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.58 | Formula: C28H33N3O3
  • H donors: 2 H acceptors: 3 LogP: 2.22 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CC(=O)Nc1ccc(cc1)Cc1ccccc1)CCCN(Cc1ccc(cc1)C(=O)O)C
  • InChi: 1S/C28H33N3O3/c1-30(20-24-9-13-25(14-10-24)28(33)34)17-6-18-31(2)21-27(32)29-26-15-11-23(12-16-26)19-22-7-4-3-5-8-22/h3-5,7-16H,6,17-21H2,1-2H3,(H,29,32)(H,33,34)
  • InChiKey: PLNQSHWKKCYNGP-UHFFFAOYSA-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
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 granulosus leukotriene A 4 hydrolase 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
Candida albicans leukotriene A4 hydrolase/leucyl aminopeptidase 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
Echinococcus multilocularis leukotriene A 4 hydrolase 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
Candida albicans leukotriene A4 hydrolase/leucyl aminopeptidase 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
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0289 0.0289
Trichomonas vaginalis DNA polymerase eta, putative 0.002 0.0047 0.0884
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0047 0.0884
Loa Loa (eye worm) hypothetical protein 0.0036 0.0527 0.0608
Echinococcus granulosus snurportin 1 0.0298 0.867 0.867
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0047 0.0884
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0047 0.0884
Schistosoma mansoni importin beta-1 0.0028 0.0289 0.0289
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0047 0.0137
Loa Loa (eye worm) hypothetical protein 0.002 0.0047 0.0054
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0047 0.0884
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0527 0.0527
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.0061 0.2096
Echinococcus granulosus importin subunit beta 1 0.0028 0.0289 0.0289
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0126 0.238
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.0061 0.115
Plasmodium vivax importin-beta 2, putative 0.0028 0.0289 0.5486
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0047 0.0884
Entamoeba histolytica Ran family GTPase 0.0021 0.0061 0.0999
Entamoeba histolytica hypothetical protein 0.0023 0.0126 0.2068
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0289 0.5486
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0289 0.5486
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0047 0.0884
Toxoplasma gondii ABC1 family protein 0.0036 0.0527 1
Entamoeba histolytica hypothetical protein 0.0038 0.0607 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0607 0.0607
Mycobacterium ulcerans beta-lactamase 0.0036 0.0527 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.3181 0.3669
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0047 0.0884
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0279 0.8069 0.8069
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0047 0.0884
Schistosoma mansoni DNA polymerase eta 0.002 0.0047 0.0047
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0527 0.0608
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0527 0.0814
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0527 0.0814
Schistosoma mansoni ran 0.0021 0.0061 0.0061
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0.0047 0.0072
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0527 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Echinococcus multilocularis dna polymerase eta 0.002 0.0047 0.0047
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0279 0.8069 0.9307
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0061 0.115
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0289 0.5486
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0047 0.0047
Brugia malayi hypothetical protein 0.0121 0.3181 0.9361
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0527 0.0608
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0527 1
Echinococcus multilocularis dna polymerase kappa 0.002 0.0047 0.0047
Brugia malayi Importin beta-1 subunit 0.0028 0.0289 0.0852
Entamoeba histolytica hypothetical protein 0.0038 0.0607 1
Entamoeba histolytica hypothetical protein 0.0038 0.0607 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0527 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0047 0.0884
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0527 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0047 0.0054
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.002 0.0047 0.0884
Loa Loa (eye worm) hypothetical protein 0.0036 0.0527 0.0608
Mycobacterium tuberculosis Conserved protein 0.0036 0.0527 0.0814
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0061 0.0061
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0047 0.0884
Mycobacterium ulcerans hypothetical protein 0.0036 0.0527 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0527 0.0527
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0527 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0047 0.0884
Loa Loa (eye worm) hypothetical protein 0.0121 0.3181 0.3669
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0047 0.0884
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0527 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0527 0.0608
Plasmodium falciparum importin beta, putative 0.0028 0.0289 1
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0527 0.0814
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0607 0.0607
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.0047 0.0047
Entamoeba histolytica hypothetical protein 0.0038 0.0607 1
Echinococcus granulosus leukotriene A 4 hydrolase 0.0279 0.8069 0.8069
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0527 0.0527
Brugia malayi beta-lactamase 0.0036 0.0527 0.1552
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0607 0.0607
Brugia malayi hypothetical protein 0.0128 0.3398 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0527 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0126 0.238
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0047 0.0047
Loa Loa (eye worm) hypothetical protein 0.0036 0.0527 0.0608
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0126 0.238
Trypanosoma cruzi DNA polymerase eta, putative 0.002 0.0047 0.0884
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0527 1
Brugia malayi hypothetical protein 0.0038 0.0607 0.1786
Leishmania major importin beta-1 subunit, putative 0.0023 0.0126 0.238
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0527 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0527 0.0527
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0061 0.0061
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0061 0.0179
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0527 0.0814
Mycobacterium ulcerans lipase LipD 0.0036 0.0527 1
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0047 0.0137
Leishmania major DNA polymerase kappa, putative 0.002 0.0047 0.0884
Echinococcus granulosus dna polymerase kappa 0.002 0.0047 0.0047
Trypanosoma brucei unspecified product 0.002 0.0047 0.0884
Loa Loa (eye worm) hypothetical protein 0.0036 0.0527 0.0608
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0047 0.0884
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0047 0.0884
Schistosoma mansoni hypothetical protein 0.0341 1 1
Trichomonas vaginalis ran, putative 0.0021 0.0061 0.115
Brugia malayi RNA, U transporter 1 0.0079 0.1886 0.5551
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0527 0.0814
Brugia malayi beta-lactamase family protein 0.0036 0.0527 0.1552
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0527 0.0814
Mycobacterium tuberculosis Conserved protein 0.0036 0.0527 0.0814
Echinococcus multilocularis snurportin 1 0.0298 0.867 0.867
Schistosoma mansoni ran 0.0021 0.0061 0.0061
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.0047 0.0047
Leishmania major DNA polymerase eta, putative 0.002 0.0047 0.0884
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0061 0.007
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0527 0.1552
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0047 0.0884
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0298 0.867 1
Brugia malayi beta-lactamase family protein 0.0036 0.0527 0.1552
Giardia lamblia DINP protein human, muc B family 0.002 0.0047 0.7687
Trichomonas vaginalis esterase, putative 0.0036 0.0527 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0228 0.6478 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0527 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0527 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0061 0.115
Schistosoma mansoni hypothetical protein 0.0341 1 1
Leishmania major GTP-binding protein, putative 0.0021 0.0061 0.115
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0047 0.0884
Mycobacterium leprae Probable lipase LipE 0.0036 0.0527 0.5
Schistosoma mansoni hypothetical protein 0.0038 0.0607 0.0607
Loa Loa (eye worm) beta-lactamase 0.0036 0.0527 0.0608
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.0061 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.002 0.0047 0.0072
Leishmania major hypothetical protein, conserved 0.0036 0.0527 1
Mycobacterium tuberculosis Conserved protein 0.0036 0.0527 0.0814
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.0047 0.0884
Onchocerca volvulus Huntingtin homolog 0.0121 0.3181 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0047 0.0884
Schistosoma mansoni hypothetical protein 0.0298 0.867 0.867
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.0061 0.115
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.002 0.0047 0.0884
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0126 0.238
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0279 0.8069 0.8069
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0527 0.5
Entamoeba histolytica deoxycytidyl transferase, putative 0.002 0.0047 0.0768
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0047 0.0884
Onchocerca volvulus Huntingtin homolog 0.0121 0.3181 1
Echinococcus multilocularis geminin 0.0341 1 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0289 0.0334
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0527 0.0814
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0047 0.0884
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.0061 0.115
Echinococcus granulosus dna polymerase eta 0.002 0.0047 0.0047

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3 nM Inhibition of LTA4 hydrolase by hydrolase assay ChEMBL. 18586492
IC50 (binding) = 70 nM Inhibition of LTA4 hydrolase by whole blood assay ChEMBL. 18586492

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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