Detailed information for compound 1458314

Basic information

Technical information
  • TDR Targets ID: 1458314
  • Name: 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[1-( 3-methoxypropyl)tetrazol-5-yl]sulfanylethanon e
  • MW: 394.449 | Formula: C16H22N6O4S
  • H donors: 0 H acceptors: 5 LogP: 0.41 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCCn1nnnc1SCC(=O)N1CCN(CC1)C(=O)c1ccco1
  • InChi: 1S/C16H22N6O4S/c1-25-10-3-5-22-16(17-18-19-22)27-12-14(23)20-6-8-21(9-7-20)15(24)13-4-2-11-26-13/h2,4,11H,3,5-10,12H2,1H3
  • InChiKey: DBEQQHYTDYTOKO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-ethanone
  • 1-[4-(2-furyl-oxomethyl)-1-piperazinyl]-2-[[1-(3-methoxypropyl)-5-tetrazolyl]thio]ethanone
  • 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[1-(3-methoxypropyl)tetrazol-5-yl]thio]ethanone
  • 1-(4-furan-2-ylcarbonylpiperazin-1-yl)-2-[[1-(3-methoxypropyl)-1,2,3,4-tetrazol-5-yl]sulfanyl]ethanone
  • ASN 05683565
  • MLS000717734
  • SMR000287412

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis tubulin alpha chain, putative 0.0027 0.0767 0.5515
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0027 0.0767 0.0906
Loa Loa (eye worm) transcription factor SMAD2 0.024 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0957 0.113
Loa Loa (eye worm) Smad1 0.0016 0.0285 0.0285
Leishmania major beta tubulin 0.0027 0.0767 0.2493
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0081 0.3077 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0081 0.3077 0.3633
Schistosoma mansoni smad1 5 8 and 0.0016 0.0285 0.0336
Brugia malayi MH2 domain containing protein 0.0016 0.0285 0.0285
Echinococcus multilocularis Tubulin beta 2C chain 0.0027 0.0767 0.0906
Leishmania major beta tubulin 0.0027 0.0767 0.2493
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.001 0 0.5
Echinococcus granulosus mothers against decapentaplegic 5 0.0016 0.0285 0.0336
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0957 0.0957
Echinococcus granulosus Smad4 0.0016 0.0285 0.0336
Loa Loa (eye worm) hypothetical protein 0.0069 0.2562 0.2562
Schistosoma mansoni tubulin subunit beta 0.0027 0.0767 0.0906
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0081 0.3077 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0081 0.3077 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0081 0.3077 1
Leishmania major beta tubulin 0.0027 0.0767 0.2493
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2762 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 0.3945 0.3945
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0081 0.3077 1
Schistosoma mansoni tubulin subunit beta 0.0027 0.0767 0.0906
Leishmania major beta tubulin 0.0027 0.0767 0.2493
Schistosoma mansoni hypothetical protein 0.0032 0.0957 0.113
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.001 0 0.5
Giardia lamblia Beta tubulin 0.0027 0.0767 0.5
Loa Loa (eye worm) MH1 domain-containing protein 0.0016 0.0285 0.0285
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0957 0.113
Schistosoma mansoni tubulin subunit beta 0.0027 0.0767 0.0906
Toxoplasma gondii isocitrate dehydrogenase 0.0081 0.3077 1
Leishmania major beta tubulin 0.0027 0.0767 0.2493
Brugia malayi Tubulin beta-1 chain 0.0027 0.0767 0.0767
Loa Loa (eye worm) MH2 domain-containing protein 0.024 1 1
Leishmania major beta tubulin 0.0027 0.0767 0.2493
Brugia malayi MH2 domain containing protein 0.0016 0.0285 0.0285
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0957 0.0957
Schistosoma mansoni hypothetical protein 0.0205 0.847 1
Schistosoma mansoni tubulin subunit beta 0.0027 0.0767 0.0906
Echinococcus multilocularis Tubulin beta 2C chain 0.0027 0.0767 0.0906
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0138 0.0163
Loa Loa (eye worm) tubulin beta chain 0.0027 0.0767 0.0767
Echinococcus multilocularis mothers against decapentaplegic 5 0.0016 0.0285 0.0336
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0957 0.113
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2762 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2762 0.3261
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0138 0.0163
Loa Loa (eye worm) BEN-1 protein 0.0027 0.0767 0.0767
Echinococcus granulosus geminin 0.0205 0.847 1
Echinococcus granulosus tubulin subunit beta 0.0027 0.0767 0.0906
Loa Loa (eye worm) hypothetical protein 0.0039 0.1262 0.1262
Loa Loa (eye worm) beta-tubulin 0.0027 0.0767 0.0767
Echinococcus multilocularis isocitrate dehydrogenase 0.0081 0.3077 0.3633
Brugia malayi beta-tubulin, identical 0.0027 0.0767 0.0767
Echinococcus granulosus Tubulin beta 2C chain 0.0027 0.0767 0.0906
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.1519 0.1793
Echinococcus granulosus Tubulin beta 2C chain 0.0027 0.0767 0.0906
Trichomonas vaginalis tubulin epsilon chain, putative 0.0027 0.0767 0.5515
Echinococcus multilocularis Tubulin beta 2C chain 0.0027 0.0767 0.0906
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2762 0.3261
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0138 0.0163
Giardia lamblia Beta tubulin 0.0027 0.0767 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.1519 0.1793
Loa Loa (eye worm) tubulin beta-2A chain 0.0027 0.0767 0.0767
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0101 0.3945 0.3945
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0081 0.3077 0.3633
Leishmania major beta tubulin 0.0027 0.0767 0.2493
Schistosoma mansoni Smad4 0.0016 0.0285 0.0336
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0016 0.0285 0.0336
Brugia malayi isocitrate dehydrogenase 0.0081 0.3077 0.3077
Loa Loa (eye worm) hypothetical protein 0.0013 0.0138 0.0138
Loa Loa (eye worm) hypothetical protein 0.0032 0.0957 0.0957
Trichomonas vaginalis tubulin epsilon chain, putative 0.0027 0.0767 0.5515
Echinococcus granulosus beta tubulin 0.0027 0.0767 0.0906
Leishmania major beta tubulin 0.0027 0.0767 0.2493
Leishmania major beta tubulin 0.0027 0.0767 0.2493
Schistosoma mansoni tubulin subunit beta 0.0027 0.0767 0.0906
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0081 0.3077 1
Trichomonas vaginalis tubulin, putative 0.0027 0.0767 0.5515
Leishmania major beta tubulin 0.0027 0.0767 0.2493
Loa Loa (eye worm) isocitrate dehydrogenase 0.0081 0.3077 0.3077
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.2762 0.3261
Entamoeba histolytica tubulin family protein 0.0027 0.0767 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 0.3945 0.3945
Leishmania major beta tubulin 0.0027 0.0767 0.2493
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.1391 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0081 0.3077 0.3633
Trichomonas vaginalis tubulin gamma chain, putative 0.0027 0.0767 0.5515
Echinococcus granulosus GPCR family 2 0.0032 0.0957 0.113
Echinococcus granulosus Tubulin beta 2C chain 0.0027 0.0767 0.0906
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0081 0.3077 0.3633
Echinococcus multilocularis Tubulin beta 2C chain 0.0027 0.0767 0.0906
Schistosoma mansoni hypothetical protein 0.0032 0.0957 0.113
Schistosoma mansoni smad1 5 8 and 0.0016 0.0285 0.0336
Loa Loa (eye worm) BEN-1 protein 0.0027 0.0767 0.0767
Loa Loa (eye worm) MH2 domain-containing protein 0.0016 0.0285 0.0285
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2762 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0081 0.3077 1
Schistosoma mansoni tubulin subunit beta 0.0027 0.0767 0.0906
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.2562 0.2562
Echinococcus granulosus tubulin beta 1 chain 0.0027 0.0767 0.0906
Echinococcus multilocularis tubulin beta 1 chain 0.0027 0.0767 0.0906
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0016 0.0285 0.0336
Echinococcus granulosus beta tubulin 0.0027 0.0767 0.0906
Echinococcus multilocularis smad 0.0016 0.0285 0.0336
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1697 0.2004
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.2762 0.8636
Echinococcus granulosus tubulin beta 4A class IVa 0.0027 0.0767 0.0906
Echinococcus multilocularis beta tubulin 0.0027 0.0767 0.0906
Echinococcus multilocularis geminin 0.0205 0.847 1
Brugia malayi MH1 domain containing protein 0.0016 0.0285 0.0285
Echinococcus multilocularis Tubulin beta 2C chain 0.0027 0.0767 0.0906
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0138 0.0163
Echinococcus granulosus smad 0.0016 0.0285 0.0336
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.1391 1
Echinococcus granulosus Tubulin beta 2C chain 0.0027 0.0767 0.0906
Brugia malayi Smad1 0.0016 0.0285 0.0285
Brugia malayi Isocitrate dehydrogenase 0.0081 0.3077 0.3077
Schistosoma mansoni smad1 5 8 and 0.0016 0.0285 0.0336
Entamoeba histolytica tubulin family protein 0.0027 0.0767 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.1519 0.1519
Schistosoma mansoni hypothetical protein 0.0069 0.2562 0.3025
Leishmania major beta tubulin 0.0027 0.0767 0.2493
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0138 0.0163
Schistosoma mansoni hypothetical protein 0.0032 0.0957 0.113
Leishmania major beta tubulin 0.0027 0.0767 0.2493
Echinococcus granulosus Tubulin beta 2C chain 0.0027 0.0767 0.0906
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0081 0.3077 0.3633
Leishmania major beta tubulin 0.0027 0.0767 0.2493
Leishmania major beta tubulin 0.0027 0.0767 0.2493
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0081 0.3077 0.3633
Echinococcus multilocularis beta tubulin 0.0027 0.0767 0.0906
Schistosoma mansoni hypothetical protein 0.0032 0.0957 0.113
Echinococcus multilocularis tubulin subunit beta 0.0027 0.0767 0.0906
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0957 0.0957
Toxoplasma gondii isocitrate dehydrogenase 0.0081 0.3077 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0016 0.0285 0.0336
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.2762 0.8976
Leishmania major beta tubulin 0.0027 0.0767 0.2493
Echinococcus multilocularis Smad4 0.0016 0.0285 0.0336
Echinococcus multilocularis GPCR, family 2 0.0032 0.0957 0.113
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0957 0.113
Brugia malayi MH1 domain containing protein 0.0016 0.0285 0.0285
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.1519 0.1519
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1697 0.2004
Loa Loa (eye worm) tubulin beta-4 chain 0.0027 0.0767 0.0767
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0138 0.0138
Trichomonas vaginalis tubulin beta chain, putative 0.0027 0.0767 0.5515
Leishmania major beta tubulin 0.0027 0.0767 0.2493
Schistosoma mansoni hypothetical protein 0.0205 0.847 1
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0138 0.0163
Schistosoma mansoni smad 0.0016 0.0285 0.0336
Loa Loa (eye worm) hypothetical protein 0.0101 0.3945 0.3945
Loa Loa (eye worm) tubulin beta-1 chain 0.0027 0.0767 0.0767
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.2762 0.3261
Giardia lamblia Beta tubulin 0.0027 0.0767 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0081 0.3077 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.2762 0.8976
Leishmania major beta tubulin 0.0027 0.0767 0.2493

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.1582 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference

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

No literature references available for this target.

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