Detailed information for compound 1293159

Basic information

Technical information
  • TDR Targets ID: 1293159
  • Name: N-(2-furan-2-yl-2-piperidin-1-ylethyl)-9,10,1 0-trioxothioxanthene-3-carboxamide
  • MW: 464.533 | Formula: C25H24N2O5S
  • H donors: 1 H acceptors: 4 LogP: 3.02 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(c1)S(=O)(=O)c1c(C2=O)cccc1)NCC(c1ccco1)N1CCCCC1
  • InChi: 1S/C25H24N2O5S/c28-24-18-7-2-3-9-22(18)33(30,31)23-15-17(10-11-19(23)24)25(29)26-16-20(21-8-6-14-32-21)27-12-4-1-5-13-27/h2-3,6-11,14-15,20H,1,4-5,12-13,16H2,(H,26,29)
  • InChiKey: DRIMNVWMVLZLHJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-(2-furyl)-2-(1-piperidyl)ethyl]-9,10,10-trioxo-thioxanthene-3-carboxamide
  • N-[2-(2-furyl)-2-(1-piperidyl)ethyl]-9,10,10-trioxo-3-thioxanthenecarboxamide
  • N-[2-(2-furyl)-2-piperidino-ethyl]-9,10,10-triketo-thioxanthene-3-carboxamide
  • N-(2-furan-2-yl-2-piperidin-1-yl-ethyl)-9,10,10-trioxo-thioxanthene-3-carboxamide
  • MLS001007020
  • SMR000384435
  • T5340743

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Candida albicans Mitochondrial aldehyde dehydrogenase 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
Schistosoma japonicum Retinal dehydrogenase 1, putative 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
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium ulcerans 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
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative 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 microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor 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
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable 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 mansoni 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 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
Mycobacterium ulcerans aldehyde dehydrogenase 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
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0238 0.052 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0238 0.052 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.016 0.0322 0.1077
Brugia malayi RNA binding protein 0.0964 0.2359 0.4553
Brugia malayi Isocitrate dehydrogenase 0.016 0.0322 0.0621
Schistosoma mansoni tar DNA-binding protein 0.0964 0.2359 1
Schistosoma mansoni tar DNA-binding protein 0.0964 0.2359 1
Schistosoma mansoni hypothetical protein 0.0553 0.1318 0.5441
Toxoplasma gondii isocitrate dehydrogenase 0.016 0.0322 0.5816
Echinococcus granulosus smad 0.0141 0.0274 0.0869
Brugia malayi Calcitonin receptor-like protein seb-1 0.0809 0.1967 0.3797
Loa Loa (eye worm) hypothetical protein 0.0809 0.1967 0.3741
Schistosoma mansoni hypothetical protein 0.0256 0.0565 0.2141
Echinococcus multilocularis Smad4 0.0141 0.0274 0.0869
Echinococcus granulosus Smad4 0.0141 0.0274 0.0869
Brugia malayi MH2 domain containing protein 0.0141 0.0274 0.0529
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0082 0.0124 0.1636
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0102 0.0112
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0102 0.0112
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0384 0.089 0.3565
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.016 0.0322 0.1077
Loa Loa (eye worm) hypothetical protein 0.018 0.0373 0.0636
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.016 0.0322 1
Loa Loa (eye worm) hypothetical protein 0.0238 0.052 0.0923
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0102 0.0112
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.016 0.0322 1
Loa Loa (eye worm) Smad1 0.0141 0.0274 0.0444
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0256 0.0565 0.2141
Brugia malayi MH1 domain containing protein 0.0078 0.0114 0.022
Echinococcus granulosus GPCR family 2 0.0256 0.0565 0.2141
Brugia malayi TAR-binding protein 0.0964 0.2359 0.4553
Brugia malayi Latrophilin receptor protein 2 0.0256 0.0565 0.109
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.1131 0.2785 0.2647
Schistosoma mansoni tar DNA-binding protein 0.0964 0.2359 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0102 0.0112
Loa Loa (eye worm) MH2 domain-containing protein 0.2076 0.5182 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.016 0.0322 0.1077
Echinococcus multilocularis isocitrate dehydrogenase 0.016 0.0322 0.1077
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0238 0.052 1
Brugia malayi MH2 domain containing protein 0.0141 0.0274 0.0529
Schistosoma mansoni smad1 5 8 and 0.0141 0.0274 0.0869
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0964 0.2359 0.4504
Schistosoma mansoni hypothetical protein 0.0256 0.0565 0.2141
Schistosoma mansoni hypothetical protein 0.0256 0.0565 0.2141
Schistosoma mansoni hypothetical protein 0.0107 0.0188 0.049
Brugia malayi latrophilin 2 splice variant baaae 0.0553 0.1318 0.2544
Brugia malayi Smad1 0.0141 0.0274 0.0529
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0156 0.0312 0.4744
Loa Loa (eye worm) isocitrate dehydrogenase 0.016 0.0322 0.0537
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.016 0.0322 0.1077
Echinococcus granulosus muscleblind protein 0.018 0.0373 0.1301
Echinococcus multilocularis muscleblind protein 0.018 0.0373 0.1301
Brugia malayi MH2 domain containing protein 0.0063 0.0076 0.0147
Loa Loa (eye worm) MH2 domain-containing protein 0.0063 0.0076 0.0058
Loa Loa (eye worm) MH1 domain-containing protein 0.0063 0.0076 0.0058
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0107 0.0188 0.049
Schistosoma mansoni smad1 5 8 and 0.0141 0.0274 0.0869
Echinococcus granulosus microtubule associated protein 2 0.0833 0.2029 0.8553
Loa Loa (eye worm) latrophilin receptor protein 2 0.0256 0.0565 0.101
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0102 0.2002
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0256 0.0565 0.2141
Echinococcus granulosus mothers against decapentaplegic 5 0.0141 0.0274 0.0869
Toxoplasma gondii hypothetical protein 0.0082 0.0124 0.1636
Echinococcus multilocularis GPCR, family 2 0.0256 0.0565 0.2141
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.2029 0.8553
Loa Loa (eye worm) transcription factor SMAD2 0.2076 0.5182 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0107 0.0188 0.049
Loa Loa (eye worm) hypothetical protein 0.0078 0.0114 0.0132
Loa Loa (eye worm) MH2 domain-containing protein 0.0141 0.0274 0.0444
Loa Loa (eye worm) hypothetical protein 0.0063 0.0076 0.0058
Schistosoma mansoni transcription factor LCR-F1 0.0107 0.0188 0.049
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0238 0.052 0.5
Schistosoma mansoni Smad4 0.0141 0.0274 0.0869
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0238 0.052 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0156 0.0312 0.9545
Brugia malayi MH2 domain containing protein 0.2076 0.5182 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0238 0.052 1
Schistosoma mansoni tar DNA-binding protein 0.0964 0.2359 1
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.2029 0.8553
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0238 0.052 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.016 0.0322 1
Echinococcus granulosus peptidase Clp S14 family 0.0156 0.0312 0.1034
Echinococcus multilocularis tar DNA binding protein 0.0964 0.2359 1
Onchocerca volvulus Mothers against decapentaplegic homolog 0.0063 0.0076 0.5
Schistosoma mansoni tar DNA-binding protein 0.0964 0.2359 1
Brugia malayi MH1 domain containing protein 0.0141 0.0274 0.0529
Loa Loa (eye worm) hypothetical protein 0.018 0.0373 0.0636
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0238 0.052 0.1946
Brugia malayi hypothetical protein 0.0107 0.0188 0.0362
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0238 0.052 0.1946
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0238 0.052 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0809 0.1967 0.3741
Loa Loa (eye worm) hypothetical protein 0.0553 0.1318 0.2477
Loa Loa (eye worm) RNA binding protein 0.0964 0.2359 0.4504
Toxoplasma gondii isocitrate dehydrogenase 0.016 0.0322 0.5816
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.016 0.0322 0.1077
Schistosoma mansoni peptidase Clp (S14 family) 0.0238 0.052 0.1946
Schistosoma mansoni hypothetical protein 0.0256 0.0565 0.2141
Brugia malayi mothers against decapentaplegic homolog 3 0.0063 0.0076 0.0147
Echinococcus granulosus tar DNA binding protein 0.0964 0.2359 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0141 0.0274 0.0444
Trypanosoma brucei isocitrate dehydrogenase, putative 0.016 0.0322 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0082 0.0124 0.1636
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0809 0.1967 0.3797
Echinococcus multilocularis peptidase Clp (S14 family) 0.0156 0.0312 0.1034
Entamoeba histolytica hypothetical protein 0.1131 0.2785 0.2647
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0238 0.052 0.5
Loa Loa (eye worm) TAR-binding protein 0.0964 0.2359 0.4504
Echinococcus multilocularis muscleblind protein 1 0.018 0.0373 0.1301
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0256 0.0565 0.2141
Brugia malayi MH1 domain containing protein 0.0141 0.0274 0.0529
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0256 0.0565 0.109
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.016 0.0322 0.1077
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.016 0.0322 0.5816
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.016 0.0322 1
Echinococcus multilocularis smad 0.0141 0.0274 0.0869
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0238 0.052 0.5
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.0384 0.089 0.3565
Brugia malayi MH1 domain containing protein 0.0078 0.0114 0.022
Brugia malayi RNA recognition motif domain containing protein 0.0964 0.2359 0.4553
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0141 0.0274 0.0869
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0156 0.0312 0.9545
Brugia malayi Muscleblind-like protein 0.018 0.0373 0.072
Echinococcus granulosus TGF beta signal transducer SmadC 0.0141 0.0274 0.0869
Schistosoma mansoni smad1 5 8 and 0.0141 0.0274 0.0869
Brugia malayi isocitrate dehydrogenase 0.016 0.0322 0.0621
Brugia malayi hypothetical protein 0.0052 0.0046 0.0089
Schistosoma mansoni smad 0.0141 0.0274 0.0869
Loa Loa (eye worm) nuclear factor I 0.0078 0.0114 0.0132
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0238 0.052 1
Brugia malayi Probable ClpP-like protease 0.0238 0.052 0.1004
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0141 0.0274 0.0869
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.016 0.0322 0.5816
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0256 0.0565 0.2141
Echinococcus multilocularis mothers against decapentaplegic 5 0.0141 0.0274 0.0869
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.016 0.0322 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0102 0.1164
Loa Loa (eye worm) hypothetical protein 0.0256 0.0565 0.101

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.2213 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) 5.6234 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 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 (binding) = 19.9526 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 25.929 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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