Detailed information for compound 1404438

Basic information

Technical information
  • TDR Targets ID: 1404438
  • Name: 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(7- methyl-5,6,7,8-tetrahydro-[1]benzothiolo[3,2- e]pyrimidin-4-yl)sulfanyl]ethanone
  • MW: 456.581 | Formula: C22H24N4O3S2
  • H donors: 0 H acceptors: 4 LogP: 3.92 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCc2c(C1)sc1c2c(ncn1)SCC(=O)N1CCN(CC1)C(=O)c1ccco1
  • InChi: 1S/C22H24N4O3S2/c1-14-4-5-15-17(11-14)31-21-19(15)20(23-13-24-21)30-12-18(27)25-6-8-26(9-7-25)22(28)16-3-2-10-29-16/h2-3,10,13-14H,4-9,11-12H2,1H3
  • InChiKey: RFAWXDNQPPLHIF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(7-methyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-yl)sulfanyl]ethanone
  • 1-[4-(2-furyl-oxomethyl)-1-piperazinyl]-2-[(7-methyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-yl)thio]ethanone
  • 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(7-methyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-yl)thio]ethanone
  • 1-(4-furan-2-ylcarbonylpiperazin-1-yl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[3,2-e]pyrimidin-4-yl)sulfanyl]ethanone
  • SMR000065017
  • T5419029
  • ASN 04392302
  • MLS000098424

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.004 0.1046 0.1393
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0127 0.4877 0.5
Echinococcus granulosus Ankyrin 0.0016 0.0006 0.0006
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0069 0.0069
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.1046 0.1046
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0127 0.4877 0.4877
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0016 0.0006 0.0008
Plasmodium vivax RNA helicase-1, putative 0.0127 0.4877 1
Echinococcus granulosus eukaryotic initiation factor 4A 0.0127 0.4877 0.4877
Loa Loa (eye worm) hypothetical protein 0.0127 0.4877 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0127 0.4877 1
Schistosoma mansoni ankyrin 23/unc44 0.0016 0.000000040358 0.000000053754
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0127 0.4877 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0127 0.4877 1
Brugia malayi isocitrate dehydrogenase 0.0017 0.0069 0.0141
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0127 0.4877 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0127 0.4877 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0069 0.0069
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.1046 0.1046
Brugia malayi Death domain containing protein 0.0016 0.000000040358 0.000000082746
Brugia malayi hypothetical protein 0.004 0.1046 0.2144
Schistosoma mansoni hypothetical protein 0.0188 0.7508 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0069 0.0069
Schistosoma mansoni hypothetical protein 0.0188 0.7508 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0069 0.0069
Echinococcus multilocularis Ankyrin 0.0016 0.0006 0.0006
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0069 0.0069
Plasmodium falciparum eukaryotic initiation factor 4A 0.0127 0.4877 1
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0069 0.0141
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0127 0.4877 0.6496
Loa Loa (eye worm) hypothetical protein 0.0016 0.0006 0.0012
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0127 0.4877 1
Brugia malayi eukaryotic initiation factor 4A 0.0127 0.4877 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0069 0.0092
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0016 0.000000040358 0.000000040358
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0127 0.4877 0.6496
Brugia malayi Uncoordinated protein 44 0.0016 0.000000040358 0.000000082746
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0127 0.4877 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0127 0.4877 0.5
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0016 0.000000040358 0.000000040358
Leishmania major eukaryotic initiation factor 4a, putative 0.0127 0.4877 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0069 0.0141
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0127 0.4877 0.5
Brugia malayi Protein kinase domain containing protein 0.0016 0.000000040358 0.000000082746
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0127 0.4877 1
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0127 0.4877 1
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0127 0.4877 0.4877
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0069 0.0069
Schistosoma mansoni transcription factor LCR-F1 0.004 0.1046 0.1393
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0127 0.4877 0.4877
Echinococcus multilocularis geminin 0.0188 0.7508 0.7508
Treponema pallidum ATP-dependent RNA helicase 0.0127 0.4877 0.5
Echinococcus granulosus geminin 0.0188 0.7508 0.7508

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 18.526 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 (functional) = 39.8107 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

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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