Detailed information for compound 976352

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.527 | Formula: C23H25N3O4S
  • H donors: 0 H acceptors: 2 LogP: 4.48 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1OCCN1C1CCN(CC1)CCOc1ccc(cc1)Oc1nc2c(s1)cccc2
  • InChi: 1S/C23H25N3O4S/c27-23-26(14-16-29-23)17-9-11-25(12-10-17)13-15-28-18-5-7-19(8-6-18)30-22-24-20-3-1-2-4-21(20)31-22/h1-8,17H,9-16H2
  • InChiKey: WJHNHOUMKXMLGR-UHFFFAOYSA-N  

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
Mus musculus leukotriene A4 hydrolase Starlite/ChEMBL References
Homo sapiens leukotriene A4 hydrolase Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 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
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
Schistosoma japonicum ko:K01254 leukotriene-A4 hydrolase [EC3.3.2.6], putative Get druggable targets OG5_129538 All targets in OG5_129538
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) leukotriene A4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus leukotriene A 4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
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 %
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 leukotriene A4 hydrolase 611 aa 513 aa 24.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0073 0.0969 0.0826
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.003 0.0156 0.5
Echinococcus granulosus neuroligin 0.0073 0.0969 0.0826
Echinococcus multilocularis small conductance calcium activated potassium 0.038 0.6687 0.6635
Brugia malayi hypothetical protein 0.0256 0.4383 0.5615
Toxoplasma gondii phosphotransferase enzyme family protein 0.0085 0.1194 1
Brugia malayi Carboxylesterase family protein 0.0073 0.0969 0.108
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0434 0.0282
Loa Loa (eye worm) hypothetical protein 0.0142 0.2252 0.213
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0073 0.0969 0.0826
Schistosoma mansoni calcium-activated potassium channel 0.038 0.6687 0.6635
Schistosoma mansoni gliotactin 0.0073 0.0969 0.0826
Loa Loa (eye worm) carboxylesterase 0.0073 0.0969 0.0826
Trypanosoma cruzi aminopeptidase, putative 0.003 0.0156 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0073 0.0969 0.5
Echinococcus granulosus acetylcholinesterase 0.0434 0.7685 0.7648
Echinococcus multilocularis neuroligin 0.0073 0.0969 0.0826
Loa Loa (eye worm) hypothetical protein 0.0073 0.0969 0.0826
Echinococcus multilocularis acetylcholinesterase 0.0434 0.7685 0.7648
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.003 0.0156 0.5
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0558 1 1
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.003 0.0156 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0073 0.0969 0.5
Onchocerca volvulus 0.0073 0.0969 1
Brugia malayi Carboxylesterase family protein 0.0434 0.7685 1
Brugia malayi Carboxylesterase family protein 0.0073 0.0969 0.108
Loa Loa (eye worm) hypothetical protein 0.0073 0.0969 0.0826
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.003 0.0156 0.5
Brugia malayi Carboxylesterase family protein 0.0073 0.0969 0.108
Echinococcus multilocularis BC026374 protein (S09 family) 0.0073 0.0969 0.0826
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0558 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.051 0.036
Echinococcus granulosus choline:ethanolamine kinase 0.0085 0.1194 0.1054
Echinococcus granulosus acetylcholinesterase 0.0434 0.7685 0.7648
Schistosoma mansoni acetylcholinesterase 0.0073 0.0969 0.0826
Mycobacterium ulcerans carboxylesterase, LipT 0.0073 0.0969 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.003 0.0156 0.1607
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.003 0.0156 0.5
Brugia malayi Choline/ethanolamine kinase family protein 0.0085 0.1194 0.1378
Echinococcus granulosus small conductance calcium activated potassium 0.038 0.6687 0.6635
Onchocerca volvulus 0.0073 0.0969 1
Echinococcus granulosus carboxylesterase 5A 0.0434 0.7685 0.7648
Loa Loa (eye worm) hypothetical protein 0.0434 0.7685 0.7648
Brugia malayi Carboxylesterase family protein 0.0073 0.0969 0.108
Schistosoma mansoni hypothetical protein 0.038 0.6687 0.6635
Loa Loa (eye worm) acetylcholinesterase 1 0.0434 0.7685 0.7648
Trypanosoma brucei Aminopeptidase M1, putative 0.003 0.0156 0.5
Brugia malayi hypothetical protein 0.0073 0.0969 0.108
Onchocerca volvulus 0.0073 0.0969 1
Onchocerca volvulus 0.0073 0.0969 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0434 0.0282
Loa Loa (eye worm) hypothetical protein 0.0073 0.0969 0.0826
Loa Loa (eye worm) hypothetical protein 0.0434 0.7685 0.7648
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0073 0.0969 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0969 0.0826
Echinococcus multilocularis acetylcholinesterase 0.0434 0.7685 0.7648
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0073 0.0969 0.0826
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.003 0.0156 0.1607
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0073 0.0969 0.0826
Loa Loa (eye worm) carboxylesterase 0.0073 0.0969 0.0826
Onchocerca volvulus 0.0073 0.0969 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.08 0.0654
Plasmodium vivax choline kinase, putative 0.0085 0.1194 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.003 0.0156 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0434 0.0282
Echinococcus multilocularis choline:ethanolamine kinase 0.0085 0.1194 0.1054
Trypanosoma cruzi aminopeptidase, putative 0.003 0.0156 0.5
Loa Loa (eye worm) hypothetical protein 0.0073 0.0969 0.0826
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.003 0.0156 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0057 0.0666 0.6875
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.003 0.0156 0.5
Trypanosoma brucei aminopeptidase, putative 0.003 0.0156 0.5
Loa Loa (eye worm) hypothetical protein 0.0073 0.0969 0.0826
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.051 0.036
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0434 0.0369
Echinococcus multilocularis para nitrobenzyl esterase 0.0073 0.0969 0.0826
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0073 0.0969 0.0826
Trypanosoma brucei Aminopeptidase M1, putative 0.003 0.0156 0.5
Brugia malayi Carboxylesterase family protein 0.0434 0.7685 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0073 0.0969 0.0826
Loa Loa (eye worm) hypothetical protein 0.0158 0.2555 0.2437
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0434 0.7685 0.7648
Loa Loa (eye worm) choline/ethanolamine kinase 0.0085 0.1194 0.1054
Echinococcus multilocularis carboxylesterase 5A 0.0434 0.7685 0.7648
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.003 0.0156 0.1607
Loa Loa (eye worm) carboxylesterase 0.0434 0.7685 0.7648
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.003 0.0156 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0073 0.0969 0.0826
Echinococcus granulosus para nitrobenzyl esterase 0.0073 0.0969 0.0826
Schistosoma mansoni neuroligin 3 (S09 family) 0.0073 0.0969 0.0826
Plasmodium falciparum choline kinase 0.0085 0.1194 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0073 0.0969 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0073 0.0969 1
Schistosoma mansoni calcium-activated potassium channel 0.03 0.5204 0.5128
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0057 0.0666 0.6875
Trypanosoma cruzi Aminopeptidase M1, putative 0.003 0.0156 0.5
Loa Loa (eye worm) hypothetical protein 0.038 0.6687 0.6635
Loa Loa (eye worm) hypothetical protein 0.0073 0.0969 0.0826
Entamoeba histolytica aminopeptidase, putative 0.003 0.0156 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.003 0.0156 0.5
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0558 1 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0324 0.0171

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11 nM Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay ChEMBL. 18588282
IC50 (binding) = 60 nM Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay ChEMBL. 18588282
IC50 (binding) = 2.7 uM Displacement of [3H]astemizole from human ERG potassium channel expressed in HEK293 cell membrane ChEMBL. 18588282

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.