Detailed information for compound 1277329

Basic information

Technical information
  • TDR Targets ID: 1277329
  • Name: N-[3-(butyl-ethylamino)propyl]-4-oxo-5H-thien o[4,5-c]quinoline-2-carboxamide
  • MW: 385.523 | Formula: C21H27N3O2S
  • H donors: 2 H acceptors: 2 LogP: 3.8 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN(CCCNC(=O)c1cc2c(s1)c1ccccc1[nH]c2=O)CC
  • InChi: 1S/C21H27N3O2S/c1-3-5-12-24(4-2)13-8-11-22-21(26)18-14-16-19(27-18)15-9-6-7-10-17(15)23-20(16)25/h6-7,9-10,14H,3-5,8,11-13H2,1-2H3,(H,22,26)(H,23,25)
  • InChiKey: ZCBDWNADSHNQNG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-(butyl-ethyl-amino)propyl]-4-oxo-5H-thieno[4,5-c]quinoline-2-carboxamide
  • N-[3-(butyl-ethyl-amino)propyl]-4-keto-5H-thieno[4,5-c]quinoline-2-carboxamide
  • C448-0445
  • NCGC00108368-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0513 0.7658 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0291 0.038
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0513 0.7658 0.7658
Trichomonas vaginalis conserved hypothetical protein 0.0513 0.7658 0.7658
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.0291 0.0291
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0158 0.0206
Entamoeba histolytica hypothetical protein 0.0043 0.0158 0.0158
Plasmodium falciparum polyprenol reductase, putative 0.0513 0.7658 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0158 0.0158
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0513 0.7658 0.7658
Giardia lamblia Synaptic glycoprotein SC2 0.0513 0.7658 1
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0513 0.7658 1
Entamoeba histolytica hypothetical protein 0.0043 0.0158 0.0158
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0093 0.0958 0.0958
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0659 1 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0659 1 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0659 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0291 0.0291
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.0513 0.7658 1
Entamoeba histolytica hypothetical protein 0.0043 0.0158 0.0158
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0093 0.0958 0.0958
Trichomonas vaginalis conserved hypothetical protein 0.0513 0.7658 0.7658
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0513 0.7658 0.5
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0513 0.7658 0.7658
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0659 1 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0513 0.7658 0.7658
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0513 0.7658 0.7658
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0158 0.0206
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0291 0.038
Brugia malayi Synaptic glycoprotein SC2 0.0513 0.7658 0.7658
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0291 0.038
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0659 1 1
Loa Loa (eye worm) hypothetical protein 0.0513 0.7658 0.7658
Onchocerca volvulus 0.0513 0.7658 1
Plasmodium vivax polyprenol reductase, putative 0.0513 0.7658 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0659 1 1
Loa Loa (eye worm) hypothetical protein 0.0513 0.7658 0.7658
Echinococcus granulosus synaptic glycoprotein sc2 0.0513 0.7658 1
Schistosoma mansoni hypothetical protein 0.0043 0.0158 0.0206
Loa Loa (eye worm) hypothetical protein 0.0093 0.0958 0.0958
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0158 0.0206
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0513 0.7658 0.7658
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0291 0.038
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0291 0.038
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0513 0.7658 0.7658
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0291 0.038
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0513 0.7658 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0034 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0659 1 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0659 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0291 0.038
Brugia malayi hypothetical protein 0.0043 0.0158 0.0158
Entamoeba histolytica trans-2,3-enoyl-CoA reductase, putative 0.0513 0.7658 0.7658
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0659 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0034 0 0.5
Entamoeba histolytica 3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein 0.0513 0.7658 0.7658
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0513 0.7658 0.7658
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0659 1 1
Loa Loa (eye worm) hypothetical protein 0.0659 1 1
Entamoeba histolytica hypothetical protein 0.0513 0.7658 0.7658
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.0513 0.7658 1
Echinococcus multilocularis synaptic glycoprotein sc2 0.0513 0.7658 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10.4179 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) 12.5893 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No 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) 16.3601 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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