Detailed information for compound 1355803

Basic information

Technical information
  • TDR Targets ID: 1355803
  • Name: 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4 -oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)quinol ine-3-carboxamide
  • MW: 458.552 | Formula: C22H27FN6O2S
  • H donors: 1 H acceptors: 4 LogP: 3.11 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCc1nnc(s1)NC(=O)c1cn(CC)c2c(c1=O)cc(c(c2)N1CCN(CC1)C)F
  • InChi: 1S/C22H27FN6O2S/c1-4-6-19-25-26-22(32-19)24-21(31)15-13-28(5-2)17-12-18(16(23)11-14(17)20(15)30)29-9-7-27(3)8-10-29/h11-13H,4-10H2,1-3H3,(H,24,26,31)
  • InChiKey: VLFZTKWMHNVSJB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-ethyl-6-fluoro-7-(4-methyl-1-piperazinyl)-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-quinolinecarboxamide
  • 1-ethyl-6-fluoro-4-keto-7-(4-methylpiperazin-1-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)quinoline-3-carboxamide
  • MLS001049245
  • SMR000427610
  • 1-Ethyl-6-fluoro-7-(4-methyl-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid (5-propyl-[1,3,4]thiadiazol-2-yl)-amide
  • STOCK1S-63341
  • Oprea1_638278

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
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
Loa Loa (eye worm) hypothetical protein 0.0088 0.0563 0.0563
Brugia malayi Carboxylesterase family protein 0.0146 0.1272 0.1272
Loa Loa (eye worm) hypothetical protein 0.0088 0.0563 0.0563
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0088 0.0563 0.0563
Echinococcus granulosus acetylcholinesterase 0.0864 1 1
Schistosoma mansoni coup transcription factor 0.0088 0.0563 0.0563
Loa Loa (eye worm) carboxylesterase 0.0146 0.1272 0.1272
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0088 0.0563 0.0563
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0088 0.0563 0.0563
Mycobacterium ulcerans carboxylesterase, LipT 0.0146 0.1272 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.006 0.006
Brugia malayi Carboxylesterase family protein 0.0146 0.1272 0.1272
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0088 0.0563 0.0563
Onchocerca volvulus 0.0146 0.1272 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0146 0.1272 0.5
Echinococcus granulosus para nitrobenzyl esterase 0.0146 0.1272 0.1272
Loa Loa (eye worm) hypothetical protein 0.0146 0.1272 0.1272
Onchocerca volvulus Protein ultraspiracle homolog 0.0088 0.0563 0.4428
Brugia malayi steroid hormone receptor 0.0088 0.0563 0.0563
Echinococcus multilocularis neuroligin 0.0146 0.1272 0.1272
Echinococcus multilocularis thyroid hormone receptor alpha 0.0088 0.0563 0.0563
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0046 0.006 0.006
Brugia malayi nuclear receptor NHR-88 0.0088 0.0563 0.0563
Schistosoma mansoni BC026374 protein (S09 family) 0.0146 0.1272 0.1272
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0088 0.0563 0.0563
Loa Loa (eye worm) acetylcholinesterase 1 0.0864 1 1
Brugia malayi Carboxylesterase family protein 0.0146 0.1272 0.1272
Schistosoma mansoni RAR-like nuclear receptor 0.0088 0.0563 0.0563
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0088 0.0563 0.0563
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0146 0.1272 0.1272
Loa Loa (eye worm) hypothetical protein 0.0864 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0088 0.0563 0.0563
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0088 0.0563 0.0563
Echinococcus multilocularis ecdysone induced protein 78C 0.0088 0.0563 0.0563
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0088 0.0563 0.0563
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0088 0.0563 0.0563
Brugia malayi Nuclear hormone receptor-like 1 0.0046 0.006 0.006
Brugia malayi Carboxylesterase family protein 0.0146 0.1272 0.1272
Echinococcus multilocularis para nitrobenzyl esterase 0.0146 0.1272 0.1272
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0088 0.0563 0.0563
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0088 0.0563 0.0563
Schistosoma mansoni steroid hormone receptor ad4bp 0.0088 0.0563 0.0563
Loa Loa (eye worm) hypothetical protein 0.0088 0.0563 0.0563
Brugia malayi ecdysteroid receptor 0.0088 0.0563 0.0563
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0088 0.0563 0.0563
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0088 0.0563 0.0563
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0088 0.0563 0.0563
Brugia malayi nuclear receptor RXR 0.0046 0.006 0.006
Brugia malayi hypothetical protein 0.0046 0.006 0.006
Loa Loa (eye worm) hypothetical protein 0.0146 0.1272 0.1272
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0088 0.0563 0.0563
Echinococcus granulosus carboxylesterase 5A 0.0864 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0146 0.1272 0.1272
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0088 0.0563 0.0563
Echinococcus multilocularis acetylcholinesterase 0.0864 1 1
Onchocerca volvulus 0.0146 0.1272 1
Brugia malayi Carboxylesterase family protein 0.0864 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0146 0.1272 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0088 0.0563 0.0563
Brugia malayi nuclear hormone receptor 0.0088 0.0563 0.0563
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0088 0.0563 0.0563
Loa Loa (eye worm) hypothetical protein 0.0088 0.0563 0.0563
Onchocerca volvulus 0.0146 0.1272 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0088 0.0563 0.0563
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0088 0.0563 0.0563
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0088 0.0563 0.0563
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0088 0.0563 0.0563
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0088 0.0563 0.4428
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0088 0.0563 0.0563
Loa Loa (eye worm) hypothetical protein 0.0046 0.006 0.006
Loa Loa (eye worm) carboxylesterase 0.0864 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0088 0.0563 0.0563
Onchocerca volvulus 0.0146 0.1272 1
Onchocerca volvulus 0.0146 0.1272 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.0563 0.0563
Brugia malayi Nuclear hormone receptor-like 1 0.0088 0.0563 0.0563
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0088 0.0563 0.0563
Onchocerca volvulus Bile acid receptor homolog 0.0088 0.0563 0.4428
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0046 0.006 0.006
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0046 0.006 0.006
Brugia malayi hypothetical protein 0.0046 0.006 0.006
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0088 0.0563 0.0563
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0146 0.1272 0.1272
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0088 0.0563 0.0563
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0146 0.1272 0.5
Loa Loa (eye worm) hypothetical protein 0.0864 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0146 0.1272 0.1272
Loa Loa (eye worm) hypothetical protein 0.0146 0.1272 0.1272
Loa Loa (eye worm) hypothetical protein 0.0146 0.1272 0.1272
Echinococcus multilocularis acetylcholinesterase 0.0864 1 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.006 0.006
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0088 0.0563 0.0563
Loa Loa (eye worm) hypothetical protein 0.0146 0.1272 0.1272
Brugia malayi photoreceptor-specific nuclear receptor 0.0088 0.0563 0.0563
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0088 0.0563 0.0563
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0088 0.0563 0.0563
Schistosoma mansoni acetylcholinesterase 0.0146 0.1272 0.1272
Echinococcus multilocularis BC026374 protein (S09 family) 0.0146 0.1272 0.1272
Loa Loa (eye worm) hypothetical protein 0.0088 0.0563 0.0563
Echinococcus granulosus acetylcholinesterase 0.0864 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0088 0.0563 0.0563
Schistosoma mansoni nuclear hormone receptor 0.0088 0.0563 0.0563
Loa Loa (eye worm) hypothetical protein 0.0146 0.1272 0.1272
Trichomonas vaginalis spcc417.12 protein, putative 0.0146 0.1272 0.5
Echinococcus granulosus neuroligin 0.0146 0.1272 0.1272
Echinococcus multilocularis carboxylesterase 5A 0.0864 1 1
Schistosoma mansoni thyroid hormone receptor 0.0088 0.0563 0.0563
Onchocerca volvulus 0.0088 0.0563 0.4428
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0864 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0088 0.0563 0.0563
Schistosoma mansoni thyroid hormone receptor 0.0088 0.0563 0.0563
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0146 0.1272 0.1272
Schistosoma mansoni gliotactin 0.0146 0.1272 0.1272
Loa Loa (eye worm) hypothetical protein 0.0088 0.0563 0.0563
Loa Loa (eye worm) hypothetical protein 0.0046 0.006 0.006
Brugia malayi hypothetical protein 0.0146 0.1272 0.1272
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0088 0.0563 0.0563
Echinococcus granulosus FTZ F1 alpha 0.0088 0.0563 0.0563
Loa Loa (eye worm) carboxylesterase 0.0146 0.1272 0.1272
Loa Loa (eye worm) hypothetical protein 0.0046 0.006 0.006
Mycobacterium tuberculosis Carboxylesterase LipT 0.0146 0.1272 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0088 0.0563 0.0563
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0088 0.0563 0.0563
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0146 0.1272 0.1272
Brugia malayi Nuclear hormone receptor-like 1 0.0046 0.006 0.006
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0046 0.006 0.006
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0046 0.006 0.006
Loa Loa (eye worm) hypothetical protein 0.0088 0.0563 0.0563
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0088 0.0563 0.0563
Loa Loa (eye worm) steroid hormone receptor 0.0088 0.0563 0.0563
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0088 0.0563 0.0563
Echinococcus granulosus ecdysone induced protein 78C 0.0088 0.0563 0.0563
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0088 0.0563 0.0563
Loa Loa (eye worm) hypothetical protein 0.0146 0.1272 0.1272
Echinococcus multilocularis FTZ F1 alpha 0.0088 0.0563 0.0563
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0088 0.0563 0.0563
Echinococcus granulosus BC026374 protein S09 family 0.0146 0.1272 0.1272
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0088 0.0563 0.0563

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3696 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) 1.1689 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) 7.9433 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) 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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