Detailed information for compound 1395447

Basic information

Technical information
  • TDR Targets ID: 1395447
  • Name: 5-ethyl-N-[3-(ethyl-phenylamino)propyl]-4-oxo thieno[4,5-c]quinoline-2-carboxamide
  • MW: 433.566 | Formula: C25H27N3O2S
  • H donors: 1 H acceptors: 2 LogP: 4.88 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(c1ccccc1)CCCNC(=O)c1sc2c(c1)c(=O)n(c1c2cccc1)CC
  • InChi: 1S/C25H27N3O2S/c1-3-27(18-11-6-5-7-12-18)16-10-15-26-24(29)22-17-20-23(31-22)19-13-8-9-14-21(19)28(4-2)25(20)30/h5-9,11-14,17H,3-4,10,15-16H2,1-2H3,(H,26,29)
  • InChiKey: NTUGZRNERMIDSW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-ethyl-N-[3-(ethyl-phenyl-amino)propyl]-4-oxo-thieno[4,5-c]quinoline-2-carboxamide
  • 5-ethyl-N-[3-(ethyl-phenylamino)propyl]-4-oxo-2-thieno[4,5-c]quinolinecarboxamide
  • 5-ethyl-N-[3-(ethyl-phenyl-amino)propyl]-4-keto-thieno[4,5-c]quinoline-2-carboxamide
  • C593-0815
  • NCGC00110699-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative 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
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major hypothetical protein, conserved 0.0043 0.006 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1765 1
Brugia malayi Pre-SET motif family protein 0.0036 0.0006 0.0006
Echinococcus multilocularis BC026374 protein (S09 family) 0.0238 0.1477 0.1477
Onchocerca volvulus 0.0036 0.0006 0.0034
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.006 0.006
Schistosoma mansoni gliotactin 0.0238 0.1477 0.1477
Echinococcus granulosus para nitrobenzyl esterase 0.0238 0.1477 0.1477
Onchocerca volvulus 0.0043 0.006 0.033
Echinococcus multilocularis acetylcholinesterase 0.141 1 1
Echinococcus granulosus microtubule associated protein 2 0.0833 0.5806 0.5806
Onchocerca volvulus 0.0238 0.1477 0.8093
Loa Loa (eye worm) carboxylesterase 0.141 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.006 0.006
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0054 0.0054
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0036 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.141 1 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.006 1
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0054 0.0054
Mycobacterium leprae Probable lipase LipE 0.0043 0.006 0.5
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0006 0.0006
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.1572 0.1572
Brugia malayi beta-lactamase family protein 0.0043 0.006 0.006
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0054 0.0054
Brugia malayi Pre-SET motif family protein 0.0251 0.1572 0.1572
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.006 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.006 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.141 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0238 0.1477 0.8312
Schistosoma mansoni acetylcholinesterase 0.0238 0.1477 0.1477
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0238 0.1477 0.1477
Onchocerca volvulus 0.0238 0.1477 0.8093
Echinococcus granulosus acetylcholinesterase 0.141 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.006 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0238 0.1477 0.1477
Echinococcus multilocularis tumor protein p63 0.0408 0.2712 0.2712
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0273 0.0273
Loa Loa (eye worm) acetylcholinesterase 1 0.141 1 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0006 0.0006
Onchocerca volvulus 0.0238 0.1477 0.8093
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0583 0.0583
Loa Loa (eye worm) hypothetical protein 0.0043 0.006 0.006
Schistosoma mansoni jumonji domain containing protein 0.0092 0.041 0.041
Toxoplasma gondii ABC1 family protein 0.0043 0.006 1
Loa Loa (eye worm) carboxylesterase 0.0238 0.1477 0.1477
Echinococcus granulosus jumonji domain containing protein 0.0049 0.01 0.01
Entamoeba histolytica hypothetical protein 0.0043 0.006 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.006 0.0178 0.0178
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0006 0.1018
Trichomonas vaginalis set domain proteins, putative 0.0286 0.1825 1
Brugia malayi hypothetical protein 0.0238 0.1477 0.1477
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0182 0.0182
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.006 0.006
Loa Loa (eye worm) hypothetical protein 0.0238 0.1477 0.1477
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0182 0.0182
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0006 0.0006
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0238 0.1477 0.8312
Loa Loa (eye worm) hypothetical protein 0.0238 0.1477 0.1477
Entamoeba histolytica hypothetical protein 0.0043 0.006 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.006 0.006
Brugia malayi Carboxylesterase family protein 0.0238 0.1477 0.1477
Onchocerca volvulus 0.0043 0.006 0.033
Onchocerca volvulus 0.0238 0.1477 0.8093
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.5806 0.5806
Entamoeba histolytica hypothetical protein 0.0043 0.006 0.5
Echinococcus granulosus carboxylesterase 5A 0.141 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.006 0.006
Schistosoma mansoni BC026374 protein (S09 family) 0.0238 0.1477 0.1477
Loa Loa (eye worm) hypothetical protein 0.0043 0.006 0.006
Echinococcus granulosus BC026374 protein S09 family 0.0238 0.1477 0.1477
Schistosoma mansoni hypothetical protein 0.0043 0.006 0.006
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0238 0.1477 0.1477
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0054 0.0054
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.006 0.006
Plasmodium falciparum phd finger protein, putative 0.0035 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.006 0.006
Brugia malayi Carboxylesterase family protein 0.141 1 1
Brugia malayi hypothetical protein 0.0043 0.006 0.006
Brugia malayi MH2 domain containing protein 0.0144 0.0793 0.0793
Echinococcus multilocularis para nitrobenzyl esterase 0.0238 0.1477 0.1477
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0006 0.0006
Echinococcus multilocularis acetylcholinesterase 0.141 1 1
Echinococcus granulosus neuroligin 0.0238 0.1477 0.1477
Loa Loa (eye worm) hypothetical protein 0.0043 0.006 0.006
Mycobacterium tuberculosis Carboxylesterase LipT 0.0238 0.1477 0.8312
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0238 0.1477 0.1477
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.006 0.006
Loa Loa (eye worm) hypothetical protein 0.006 0.0182 0.0182
Loa Loa (eye worm) carboxylesterase 0.0238 0.1477 0.1477
Trichomonas vaginalis spcc417.12 protein, putative 0.0238 0.1477 0.8028
Entamoeba histolytica hypothetical protein 0.0043 0.006 0.5
Echinococcus granulosus tumor protein p63 0.0408 0.2712 0.2712
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.01 0.01
Echinococcus multilocularis neuroligin 0.0238 0.1477 0.1477
Giardia lamblia PHD finger protein 15 0.0035 0 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.006 0.006
Onchocerca volvulus 0.0286 0.1825 1
Brugia malayi jmjC domain containing protein 0.0043 0.0054 0.0054
Schistosoma mansoni neuroligin 3 (S09 family) 0.0238 0.1477 0.1477
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0583 0.0583
Brugia malayi Carboxylesterase family protein 0.0238 0.1477 0.1477
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0238 0.1477 0.1477
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0793 0.0793
Echinococcus granulosus acetylcholinesterase 0.141 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0238 0.1477 0.8028
Brugia malayi beta-lactamase family protein 0.0043 0.006 0.006
Plasmodium vivax SET domain protein, putative 0.0036 0.0006 0.1018
Loa Loa (eye worm) hypothetical protein 0.0041 0.0043 0.0043
Loa Loa (eye worm) hypothetical protein 0.0238 0.1477 0.1477
Loa Loa (eye worm) hypothetical protein 0.0238 0.1477 0.1477
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0178 0.0178
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0182 0.0182
Loa Loa (eye worm) hypothetical protein 0.0238 0.1477 0.1477
Echinococcus multilocularis carboxylesterase 5A 0.141 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0183 0.0183
Onchocerca volvulus 0.006 0.0178 0.0977
Loa Loa (eye worm) hypothetical protein 0.141 1 1
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.5806 0.5806
Onchocerca volvulus 0.0238 0.1477 0.8093
Loa Loa (eye worm) beta-lactamase 0.0043 0.006 0.006
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0793 0.0793
Mycobacterium leprae conserved hypothetical protein 0.0043 0.006 0.5
Brugia malayi Carboxylesterase family protein 0.0238 0.1477 0.1477
Mycobacterium ulcerans carboxylesterase, LipT 0.0238 0.1477 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.006 0.006
Loa Loa (eye worm) hypothetical protein 0.0043 0.006 0.006
Brugia malayi jmjC domain containing protein 0.0115 0.0583 0.0583
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0043 0.0043
Brugia malayi beta-lactamase 0.0043 0.006 0.006
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0238 0.1477 0.1477
Loa Loa (eye worm) hypothetical protein 0.0043 0.006 0.006
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0006 0.0006
Schistosoma mansoni hypothetical protein 0.0041 0.0043 0.0043
Brugia malayi Carboxylesterase family protein 0.0238 0.1477 0.1477
Loa Loa (eye worm) hypothetical protein 0.0238 0.1477 0.1477
Onchocerca volvulus 0.0043 0.006 0.033

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3162 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 0.8913 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 3.2643 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) 8.9125 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) 8.9125 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) 11.2202 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] 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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