Detailed information for compound 1686908

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 424.516 | Formula: C22H24N4O3S
  • H donors: 0 H acceptors: 3 LogP: 3.07 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)N1CC2C(C1)CN(C2)CCOc1ccc(cc1)Oc1nc2c(s1)cccn2
  • InChi: 1S/C22H24N4O3S/c1-15(27)26-13-16-11-25(12-17(16)14-26)9-10-28-18-4-6-19(7-5-18)29-22-24-21-20(30-22)3-2-8-23-21/h2-8,16-17H,9-14H2,1H3
  • InChiKey: IDNQVNKCKNBLIA-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 potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
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
Schistosoma mansoni voltage-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
Candida albicans leukotriene A4 hydrolase/leucyl aminopeptidase 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
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
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) Get druggable targets OG5_129538 All targets in OG5_129538
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 ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative 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
Loa Loa (eye worm) leukotriene A4 hydrolase 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
Echinococcus granulosus potassium voltage gated channel subfamily H 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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K01254 leukotriene-A4 hydrolase [EC3.3.2.6], putative Get druggable targets OG5_129538 All targets in OG5_129538
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858

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
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0049 0.131 0.3051
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0015 0 0.5
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0015 0 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0015 0 0.5
Trypanosoma brucei aminopeptidase, putative 0.0015 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1281 0.1281
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0049 0.131 0.3051
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0279 1 1
Brugia malayi orphan nuclear receptor NR2E1 0.0023 0.0322 0.0749
Toxoplasma gondii aminopeptidase N protein 0.0015 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0049 0.131 0.131
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0015 0 0.5
Entamoeba histolytica aminopeptidase, putative 0.0015 0 0.5
Trypanosoma cruzi Aminopeptidase M1, putative 0.0015 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0023 0.0322 0.0322
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0026 0.0428 0.0428
Echinococcus multilocularis FTZ F1 alpha 0.0049 0.131 0.131
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.1126 0.1126
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0023 0.0322 0.2455
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0049 0.131 0.131
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0049 0.131 0.131
Schistosoma mansoni thyroid hormone receptor 0.0049 0.131 0.131
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0015 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0049 0.131 0.131
Loa Loa (eye worm) hypothetical protein 0.0049 0.131 0.131
Schistosoma mansoni thyroid hormone receptor 0.0049 0.131 0.131
Schistosoma mansoni nuclear hormone receptor 0.0023 0.0322 0.0322
Brugia malayi hypothetical protein 0.0023 0.0322 0.0749
Loa Loa (eye worm) hypothetical protein 0.0023 0.0322 0.0322
Onchocerca volvulus 0.0023 0.0322 0.2455
Brugia malayi tailless protein 0.0023 0.0322 0.0749
Echinococcus granulosus FTZ F1 alpha 0.0049 0.131 0.131
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.1126 0.1126
Brugia malayi ecdysteroid receptor 0.0049 0.131 0.3051
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.1015 1
Brugia malayi hypothetical protein 0.0023 0.0322 0.0749
Echinococcus multilocularis thyroid hormone receptor alpha 0.0049 0.131 0.131
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0428 0.0428
Echinococcus multilocularis nuclear receptor nhr 48 0.0023 0.0322 0.0322
Brugia malayi Nuclear hormone receptor-like 1 0.0026 0.0428 0.0996
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0049 0.131 0.131
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0015 0 0.5
Echinococcus granulosus Nuclear hormone receptor HR96 0.0023 0.0322 0.0322
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0049 0.131 0.131
Brugia malayi Steroid receptor seven-up type 2 0.0049 0.131 0.3051
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0015 0 0.5
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0023 0.0322 0.0322
Brugia malayi nuclear hormone receptor 0.0049 0.131 0.3051
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0049 0.131 0.131
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0049 0.131 0.131
Trypanosoma cruzi aminopeptidase, putative 0.0015 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0049 0.131 0.3051
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0049 0.131 0.3051
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0049 0.131 0.3051
Loa Loa (eye worm) hypothetical protein 0.0026 0.0428 0.0428
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0049 0.131 0.131
Schistosoma mansoni nuclear receptor 0.0023 0.0322 0.0322
Brugia malayi nuclear hormone receptor 0.0023 0.0322 0.0749
Schistosoma mansoni RAR-like nuclear receptor 0.0049 0.131 0.131
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0023 0.0322 0.0322
Schistosoma mansoni nuclear receptor 0.0023 0.0322 0.0322
Loa Loa (eye worm) hypothetical protein 0.0023 0.0322 0.0322
Brugia malayi Nuclear hormone receptor E75 0.0023 0.0322 0.0749
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0023 0.0322 0.0322
Onchocerca volvulus Protein ultraspiracle homolog 0.0049 0.131 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0049 0.131 0.131
Brugia malayi Nuclear hormone receptor-like 1 0.0049 0.131 0.3051
Brugia malayi Nuclear hormone receptor E75 0.0023 0.0322 0.0749
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0279 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0322 0.0322
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0049 0.131 0.3051
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0023 0.0322 0.0749
Echinococcus granulosus ecdysone induced protein 78C 0.0049 0.131 0.131
Trypanosoma cruzi aminopeptidase, putative 0.0015 0 0.5
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0015 0 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0049 0.131 0.131
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0023 0.0322 0.0322
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0023 0.0322 0.2455
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0322 0.0322
Echinococcus granulosus thyroid hormone receptor alpha 0.0023 0.0322 0.0322
Onchocerca volvulus 0.0023 0.0322 0.2455
Loa Loa (eye worm) hypothetical protein 0.0049 0.131 0.131
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0049 0.131 0.3051
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0049 0.131 0.131
Brugia malayi nuclear receptor RXR 0.0023 0.0322 0.0749
Brugia malayi nuclear receptor NHR-67 0.0023 0.0322 0.0749
Brugia malayi nuclear hormone receptor family member nhr-6 0.0023 0.0322 0.0749
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0049 0.131 0.131
Loa Loa (eye worm) hypothetical protein 0.0023 0.0322 0.0322
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0015 0 0.5
Brugia malayi nuclear receptor NHR-88 0.0049 0.131 0.3051
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0026 0.0428 0.0428
Loa Loa (eye worm) hypothetical protein 0.0049 0.131 0.131
Mycobacterium ulcerans aminopeptidase N PepN 0.0015 0 0.5
Loa Loa (eye worm) DR-78 0.0023 0.0322 0.0322
Schistosoma mansoni nuclear hormone receptor 0.0023 0.0322 0.0322
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0049 0.131 0.3051
Brugia malayi ecdysone receptor 0.0023 0.0322 0.0749
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0023 0.0322 0.0322
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0049 0.131 0.131
Loa Loa (eye worm) hypothetical protein 0.0023 0.0322 0.0322
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.1015 1
Onchocerca volvulus Bile acid receptor homolog 0.0049 0.131 1
Schistosoma mansoni nuclear hormone receptor 0.0049 0.131 0.131
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0049 0.131 0.3051
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1281 0.1281
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0049 0.131 0.131
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0049 0.131 0.131
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0049 0.131 0.131
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0015 0 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0049 0.131 0.131
Loa Loa (eye worm) hypothetical protein 0.0023 0.0322 0.0322
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0023 0.0322 0.0322
Schistosoma mansoni coup transcription factor 0.0049 0.131 0.131
Brugia malayi nuclear receptor NHR-88 0.0023 0.0322 0.0749
Loa Loa (eye worm) hypothetical protein 0.0049 0.131 0.131
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0015 0 0.5
Brugia malayi nuclear receptor RXR 0.0026 0.0428 0.0996
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0023 0.0322 0.0322
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0049 0.131 0.131
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0049 0.131 0.3051
Loa Loa (eye worm) hypothetical protein 0.0023 0.0322 0.0322
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.1126 0.2622
Loa Loa (eye worm) hypothetical protein 0.0026 0.0428 0.0428
Brugia malayi steroid hormone receptor 0.0049 0.131 0.3051
Trypanosoma brucei Aminopeptidase M1, putative 0.0015 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0049 0.131 0.3051
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0049 0.131 0.131
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0049 0.131 1
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0015 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0049 0.131 0.131
Brugia malayi Nuclear hormone receptor-like 1 0.0026 0.0428 0.0996
Echinococcus granulosus Nuclear hormone receptor HR96 0.0023 0.0322 0.0322
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0279 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0049 0.131 0.131
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0049 0.131 0.131
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0026 0.0428 0.0428
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.1126 0.1126
Schistosoma mansoni retinoic acid receptor RXR 0.0049 0.131 0.131
Brugia malayi conserved hypotetical protein 0.0023 0.0322 0.0749
Echinococcus granulosus nuclear receptor nhr 48 0.0023 0.0322 0.0322
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0049 0.131 0.131
Mycobacterium ulcerans aminopeptidase N PepN 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.131 0.131
Loa Loa (eye worm) hypothetical protein 0.0026 0.0428 0.0428
Loa Loa (eye worm) hypothetical protein 0.0023 0.0322 0.0322
Schistosoma mansoni zinc finger protein 0.0023 0.0322 0.0322
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0049 0.131 0.131
Loa Loa (eye worm) nuclear hormone receptor 0.0023 0.0322 0.0322
Loa Loa (eye worm) nuclear receptor NHR-67 0.0023 0.0322 0.0322
Brugia malayi nuclear hormone receptor family member odr-7 0.0023 0.0322 0.0749
Loa Loa (eye worm) hypothetical protein 0.0023 0.0322 0.0322
Toxoplasma gondii aminopeptidase n, putative 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0322 0.0322
Brugia malayi hypothetical protein 0.0026 0.0428 0.0996
Toxoplasma gondii aminopeptidase N, putative 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.131 0.131
Trypanosoma brucei Aminopeptidase M1, putative 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0322 0.0322
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0049 0.131 0.3051
Schistosoma mansoni nuclear receptor nhr-48 0.0023 0.0322 0.0322
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0023 0.0322 0.0322
Loa Loa (eye worm) hypothetical protein 0.0023 0.0322 0.0322
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0049 0.131 0.131
Brugia malayi hypothetical protein 0.0026 0.0428 0.0996
Loa Loa (eye worm) hypothetical protein 0.0049 0.131 0.131
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0023 0.0322 0.0322
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0049 0.131 0.131
Loa Loa (eye worm) hypothetical protein 0.0049 0.131 0.131
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0026 0.0428 0.0428
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0049 0.131 0.3051
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0049 0.131 0.131
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0026 0.0428 0.0428
Brugia malayi photoreceptor-specific nuclear receptor 0.0049 0.131 0.3051
Loa Loa (eye worm) hypothetical protein 0.0039 0.0903 0.0903
Loa Loa (eye worm) hypothetical protein 0.0026 0.0428 0.0428
Schistosoma mansoni steroid hormone receptor ad4bp 0.0049 0.131 0.131
Brugia malayi hypothetical protein 0.0128 0.4294 1
Onchocerca volvulus 0.0049 0.131 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7 nM Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay ChEMBL. 23127888
IC50 (functional) = 30 nM Ex vivo inhibition of LTA4 hydrolase in po dosed Balb/c mouse whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production incubated for 4 hrs prior to calcium ionophore A23187 induction measured after 10 to 30 mins by enzyme immunoassay ChEMBL. 23127888
IC50 (binding) > 10 uM Inhibition of dofetilide binding to human ERG by patch clamp assay ChEMBL. 23127888
Inhibition (functional) = 86 % Ex vivo inhibition of MPO in arachidonic acid-induced ear inflammation Balb/c mouse model assessed as neutrophil influx at 30 mg/kg, po after 3 hrs ChEMBL. 23127888

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 23127888

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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