Detailed information for compound 1342021

Basic information

Technical information
  • TDR Targets ID: 1342021
  • Name: 1-ethyl-6-fluoro-7-[4-[(4-methoxyphenyl)carba mothioyl]piperazin-1-yl]-4-oxoquinoline-3-car boxylic acid
  • MW: 484.543 | Formula: C24H25FN4O4S
  • H donors: 1 H acceptors: 3 LogP: 4.24 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)N=C(N1CCN(CC1)c1cc2n(CC)cc(c(=O)c2cc1F)C(=O)O)S
  • InChi: 1S/C24H25FN4O4S/c1-3-27-14-18(23(31)32)22(30)17-12-19(25)21(13-20(17)27)28-8-10-29(11-9-28)24(34)26-15-4-6-16(33-2)7-5-15/h4-7,12-14H,3,8-11H2,1-2H3,(H,26,34)(H,31,32)
  • InChiKey: KFCRIRTVUJYNPH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-ethyl-6-fluoro-7-[4-[(4-methoxyphenyl)carbamothioyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid
  • 1-ethyl-6-fluoro-7-[4-[[(4-methoxyphenyl)amino]-thioxomethyl]-1-piperazinyl]-4-oxo-3-quinolinecarboxylic acid
  • 1-ethyl-6-fluoro-4-keto-7-[4-[(4-methoxyphenyl)thiocarbamoyl]piperazin-1-yl]quinoline-3-carboxylic acid
  • STOCK2S-86611
  • 1-Ethyl-6-fluoro-7-[4-(4-methoxy-phenylthiocarbamoyl)-piperazin-1-yl]-4-oxo-1,4-dihydro-quinoline-3-car boxylic acid
  • MLS000777989
  • SMR000414383

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Streptococcus pyogenes serotype M1 Streptokinase A Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Plasmodium falciparum basic transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Leishmania braziliensis basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Trypanosoma cruzi transcription factor btf3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Entamoeba histolytica transcription factor BTF3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Leishmania mexicana basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Candida albicans similar to S. cerevisiae GAL4 enhancer protein EGD1 (YPL037C) subunit alpha of the nascent polypeptide-associated chaperone comp Get druggable targets OG5_127333 All targets in OG5_127333
Plasmodium yoelii basic transcription factor 3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Trypanosoma cruzi transcription factor btf3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Babesia bovis NAC domain containing protein Get druggable targets OG5_127333 All targets in OG5_127333
Echinococcus multilocularis transcription factor btf3 Get druggable targets OG5_127333 All targets in OG5_127333
Cryptosporidium parvum BTF domain, basal transcription factor Get druggable targets OG5_127333 All targets in OG5_127333
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Candida albicans similar to S. cerevisiae GAL4 enhancer protein EGD1 (YPL037C) subunit alpha of the nascent polypeptide-associated chaperone comp Get druggable targets OG5_127333 All targets in OG5_127333
Plasmodium knowlesi basic transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma mansoni transcription factor btf3 Get druggable targets OG5_127333 All targets in OG5_127333
Leishmania major basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Echinococcus granulosus transcription factor btf3 Get druggable targets OG5_127333 All targets in OG5_127333
Trypanosoma brucei gambiense nascent polypeptide associated complex alpha subunit, putative Get druggable targets OG5_127333 All targets in OG5_127333
Plasmodium vivax basic transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Brugia malayi beta-NAC-like protein Get druggable targets OG5_127333 All targets in OG5_127333
Toxoplasma gondii NAC domain-containing protein Get druggable targets OG5_127333 All targets in OG5_127333
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K01527 nascent polypeptide-associated complex subunit beta, putative Get druggable targets OG5_127333 All targets in OG5_127333
Trypanosoma brucei transcription factor BTF3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Loa Loa (eye worm) ICD-1 protein Get druggable targets OG5_127333 All targets in OG5_127333
Leishmania infantum basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Leishmania donovani transcription factor btf3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Theileria parva transcription factor BTF3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Cryptosporidium hominis NAC domain protein Get druggable targets OG5_127333 All targets in OG5_127333
Plasmodium berghei transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
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
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0019 0.1287 0.1135
Trypanosoma brucei transcription factor BTF3, putative 0.0042 0.4191 0.4089
Schistosoma mansoni phosphatidylserine receptor 0.0019 0.1287 0.1287
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0264 0.0264
Loa Loa (eye worm) hypothetical protein 0.0019 0.1287 0.1135
Plasmodium falciparum basic transcription factor 3b, putative 0.0042 0.4191 0.4089
Plasmodium vivax basic transcription factor 3b, putative 0.0042 0.4191 0.4089
Brugia malayi jmjC domain containing protein 0.0019 0.1287 0.1135
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.1287 0.1135
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0089 1 1
Plasmodium vivax flavodoxin domain containing protein 0.0023 0.1813 0.167
Schistosoma mansoni jumonji/arid domain-containing protein 0.0073 0.8029 0.8029
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.8029 0.7994
Loa Loa (eye worm) FAD binding domain-containing protein 0.0026 0.2184 0.2047
Echinococcus granulosus phd:f box containing protein 0.0019 0.1287 0.1287
Leishmania major basic transcription factor 3a, putative 0.0042 0.4191 0.4089
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0089 1 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0023 0.1813 0.4084
Schistosoma mansoni NADPH flavin oxidoreductase 0.0013 0.0567 0.0567
Entamoeba histolytica hypothetical protein 0.0042 0.4191 1
Brugia malayi jmjC domain containing protein 0.0073 0.8029 0.7994
Toxoplasma gondii histone lysine demethylase JMJD6a 0.0019 0.1287 0.0788
Brugia malayi FAD binding domain containing protein 0.0026 0.2184 0.2047
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0089 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.1287 0.1135
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0026 0.2184 0.2047
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0026 0.2184 0.2047
Echinococcus multilocularis cpg binding protein 0.0037 0.3497 0.3497
Brugia malayi jmjC domain containing protein 0.0019 0.1287 0.1135
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0089 1 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.7782 0.7782
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0264 0.0264
Leishmania major hypothetical protein, conserved 0.0019 0.1287 0.1135
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0089 1 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.7119 0.6954
Schistosoma mansoni cpg binding protein 0.0037 0.3497 0.3497
Brugia malayi flavodoxin family protein 0.0026 0.2184 0.2047
Loa Loa (eye worm) ICD-1 protein 0.0042 0.4191 0.4089
Trypanosoma cruzi p450 reductase, putative 0.0026 0.2184 0.2047
Brugia malayi beta-NAC-like protein 0.0042 0.4191 0.4089
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0089 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0026 0.2184 0.5006
Leishmania major p450 reductase, putative 0.0026 0.2184 0.2047
Echinococcus granulosus fructose bisphosphate aldolase class I 0.0089 1 1
Entamoeba histolytica transcription factor BTF3, putative 0.0042 0.4191 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0026 0.2184 0.2047
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.7782 0.7782
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0026 0.2184 0.2047
Loa Loa (eye worm) FAD binding domain-containing protein 0.0016 0.0937 0.0779
Trypanosoma brucei fructose-bisphosphate aldolase, glycosomal, putative 0.0089 1 1
Echinococcus multilocularis transcription factor btf3 0.0042 0.4191 0.4191
Echinococcus granulosus lysine specific demethylase 6a 0.0019 0.1287 0.1287
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0089 1 1
Trypanosoma cruzi transcription factor btf3, putative 0.0042 0.4191 0.4089
Trypanosoma cruzi transcription factor btf3, putative 0.0042 0.4191 0.4089
Schistosoma mansoni cytochrome P450 reductase 0.0026 0.2184 0.2184
Echinococcus multilocularis methionine synthase reductase 0.0016 0.0937 0.0937
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0264 0.0093
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0021 0.1534 0.1534
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0026 0.2184 0.2184
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0026 0.2184 0.2184
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0016 0.0937 0.0937
Echinococcus granulosus lysine specific demethylase 5A 0.0073 0.8029 0.8029
Brugia malayi jmjC domain containing protein 0.0019 0.1287 0.1135
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.1287 0.1135
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0089 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.1287 0.1135
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.4191 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0026 0.2184 0.2184
Loa Loa (eye worm) fructose-bisphosphate aldolase 1 0.0089 1 1
Plasmodium falciparum fructose-bisphosphate aldolase 0.0089 1 1
Echinococcus granulosus transcription factor btf3 0.0042 0.4191 0.4191
Leishmania major cytochrome P450 reductase, putative 0.0023 0.1813 0.167
Giardia lamblia Nitric oxide synthase, inducible 0.0023 0.1813 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0026 0.2184 0.2047
Schistosoma mansoni diflavin oxidoreductase 0.0013 0.0542 0.0542
Onchocerca volvulus 0.0035 0.325 0.5
Brugia malayi FAD binding domain containing protein 0.0016 0.0937 0.0779
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0089 1 1
Schistosoma mansoni phd/f-box containing protein 0.0019 0.1287 0.1287
Schistosoma mansoni jumonji domain containing protein 0.0019 0.1287 0.1287
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0019 0.1287 0.1135
Loa Loa (eye worm) fructose-bisphosphate aldolase 2 0.0089 1 1
Echinococcus granulosus methionine synthase reductase 0.0016 0.0937 0.0937
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.1287 0.1135
Schistosoma mansoni cpg binding protein 0.0037 0.3497 0.3497
Toxoplasma gondii fructose-bisphosphate aldolase, putative 0.0089 1 1
Plasmodium falciparum JmjC domain-containing protein, putative 0.0019 0.1287 0.1135
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0019 0.1287 0.0788
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0021 0.1534 0.1534
Brugia malayi fructose-bisphosphate aldolase 1 0.0089 1 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.325 0.3132
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0089 1 1
Giardia lamblia Hypothetical protein 0.0023 0.1813 0.5
Schistosoma mansoni protein phosphatase 2C 0.0019 0.1287 0.1287
Treponema pallidum flavodoxin 0.001 0.0172 0.5
Echinococcus multilocularis fructose bisphosphate aldolase class I 0.0089 1 1
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0019 0.1287 0.1135
Echinococcus granulosus cpg binding protein 0.0037 0.3497 0.3497
Plasmodium vivax JmjC domain containing protein 0.0019 0.1287 0.1135
Leishmania major fructose-1,6-bisphosphate aldolase 0.0089 1 1
Schistosoma mansoni transcription factor btf3 0.0042 0.4191 0.4191
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.8099 0.8099
Schistosoma mansoni jumonji/arid domain-containing protein 0.0073 0.8029 0.8029
Brugia malayi jmjC domain containing protein 0.0071 0.7782 0.7744
Echinococcus granulosus JmjC domain containing protein 4 0.0019 0.1287 0.1287
Loa Loa (eye worm) hypothetical protein 0.0026 0.2184 0.2047
Echinococcus multilocularis JmjC domain containing protein 4 0.0019 0.1287 0.1287
Toxoplasma gondii NAC domain-containing protein 0.0042 0.4191 0.3858
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0026 0.2184 0.2184
Chlamydia trachomatis sulfite reductase 0.0016 0.0937 0.5
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0089 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0026 0.2184 0.2047
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0089 1 1
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0089 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0026 0.2184 0.2047
Schistosoma mansoni cpg binding protein 0.0035 0.325 0.325
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0247 0.0076
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0026 0.2184 0.2047
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0019 0.1287 0.1287
Plasmodium falciparum nitric oxide synthase, putative 0.0026 0.2184 0.2047
Echinococcus multilocularis lysine specific demethylase 6a 0.0019 0.1287 0.1287
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.325 0.3132
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.7782 0.7782
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0026 0.2184 0.2047
Schistosoma mansoni jumonji domain containing protein 0.0071 0.7782 0.7782
Echinococcus multilocularis phd:f box containing protein 0.0019 0.1287 0.1287
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0089 1 1
Echinococcus granulosus jumonji domain containing 1A 0.0019 0.1287 0.1287
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.4191 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0026 0.2184 0.5
Plasmodium vivax fructose 1,6-bisphosphate aldolase, putative 0.0089 1 1
Brugia malayi jmjC domain containing protein 0.0019 0.1287 0.1135
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.4191 1
Echinococcus multilocularis jumonji domain containing 1A 0.0019 0.1287 0.1287

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 2.515 uM PUBCHEM_BIOASSAY: Bacterial Growth Inhibition Counterscreen using BacTiter-Glo Measured in Microorganism System Using Plate Reader - 2093-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488938] ChEMBL. No reference
EC50 (functional) = 3.178 um PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)] ChEMBL. No reference
IC50 (functional) 73.8 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 80 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.2617 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) 0.7375 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) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) = 8.9125 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 Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (binding) = 100 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Escherichia coli ChEMBL23
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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