Detailed information for compound 1294634

Basic information

Technical information
  • TDR Targets ID: 1294634
  • Name: 2-[4-[(3-ethoxycarbonylphenyl)carbamothioyl]p iperazin-1-yl]-8-ethyl-5-oxopyrido[6,5-d]pyri midine-6-carboxylic acid
  • MW: 510.565 | Formula: C24H26N6O5S
  • H donors: 2 H acceptors: 6 LogP: 2.9 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)c1cccc(c1)NC(=S)N1CCN(CC1)c1ncc2c(n1)n(CC)cc(c2=O)C(=O)O
  • InChi: 1S/C24H26N6O5S/c1-3-28-14-18(21(32)33)19(31)17-13-25-23(27-20(17)28)29-8-10-30(11-9-29)24(36)26-16-7-5-6-15(12-16)22(34)35-4-2/h5-7,12-14H,3-4,8-11H2,1-2H3,(H,26,36)(H,32,33)
  • InChiKey: CWULQULDCAFHBO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-[(3-ethoxycarbonylphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxo-pyrido[6,5-d]pyrimidine-6-carboxylic acid
  • 2-[4-[[(3-ethoxycarbonylphenyl)amino]-thioxomethyl]-1-piperazinyl]-8-ethyl-5-oxo-6-pyrido[6,5-d]pyrimidinecarboxylic acid
  • 2-[4-[(3-carbethoxyphenyl)thiocarbamoyl]piperazin-1-yl]-8-ethyl-5-keto-pyrido[6,5-d]pyrimidine-6-carboxylic acid
  • A3190/0135148
  • 2-[4-({[3-(ethoxycarbonyl)phenyl]amino}carbonothioyl)piperazin-1-yl]-8-ethyl-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid
  • MLS000689716
  • SMR000313320

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Streptococcus pyogenes serotype M1 Streptokinase A Starlite/ChEMBL No references
Homo sapiens galactosidase, alpha Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) ICD-1 protein Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Plasmodium knowlesi basic transcription factor 3b, putative 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
Brugia malayi beta-NAC-like protein 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 japonicum Alpha-N-acetylgalactosaminidase precursor, putative Get druggable targets OG5_127620 All targets in OG5_127620
Trypanosoma brucei transcription factor BTF3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Neospora caninum hypothetical protein Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Trypanosoma brucei gambiense nascent polypeptide associated complex alpha subunit, putative 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
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Entamoeba histolytica hypothetical 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
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Trypanosoma cruzi transcription factor btf3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Echinococcus multilocularis Glycoside hydrolase, family 27 Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum ko:K01204 alpha-N-acetylgalactosaminidase [EC3.2.1.49], putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Plasmodium falciparum basic transcription factor 3b, 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
Leishmania donovani transcription factor btf3, 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
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Leishmania mexicana basic transcription factor 3a, 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
Plasmodium yoelii basic transcription factor 3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Toxoplasma gondii melibiase subfamily protein Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Toxoplasma gondii NAC domain-containing 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis transcription factor btf3 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
Echinococcus granulosus transcription factor btf3 Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma japonicum expressed protein Get druggable targets OG5_127620 All targets in OG5_127620
Leishmania braziliensis 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
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Neospora caninum hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Brugia malayi Melibiase family protein Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum ko:K01527 nascent polypeptide-associated complex subunit beta, 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
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
Leishmania major basic transcription factor 3a, 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 granulosus Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
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
Toxoplasma gondii NAC domain-containing protein 0.0042 0.0364 0.2327
Onchocerca volvulus 0.005 0.0477 0.0947
Echinococcus granulosus transcription factor btf3 0.0042 0.0364 0.0355
Toxoplasma gondii melibiase subfamily protein 0.0124 0.1564 1
Brugia malayi Pre-SET motif family protein 0.0034 0.0238 0.0627
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.1564 0.1564
Loa Loa (eye worm) hypothetical protein 0.003 0.019 0.0498
Echinococcus multilocularis lamin 0.0027 0.0143 0.0134
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.0957 0.0957
Loa Loa (eye worm) hypothetical protein 0.0027 0.0136 0.0348
Brugia malayi Melibiase family protein 0.0082 0.0957 0.2598
Loa Loa (eye worm) ICD-1 protein 0.0042 0.0364 0.0973
Loa Loa (eye worm) hypothetical protein 0.0082 0.0957 0.2598
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0238 0.0238
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.0238 0.152
Brugia malayi MH2 domain containing protein 0.0266 0.3657 1
Echinococcus multilocularis tumor protein p63 0.0341 0.4765 0.476
Brugia malayi hypothetical protein 0.002 0.0032 0.0062
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0143 0.0368
Plasmodium falciparum basic transcription factor 3b, putative 0.0042 0.0364 1
Echinococcus multilocularis transcription factor btf3 0.0042 0.0364 0.0355
Trichomonas vaginalis set domain proteins, putative 0.0267 0.3674 1
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.019 0.1218
Echinococcus granulosus tumor protein p63 0.0341 0.4765 0.476
Loa Loa (eye worm) transcription factor SMAD2 0.0266 0.3657 1
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0082 0.0957 0.1791
Trypanosoma brucei transcription factor BTF3, putative 0.0042 0.0364 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0238 0.0229
Schistosoma mansoni lamin 0.0027 0.0143 0.0143
Echinococcus granulosus lamin 0.0027 0.0143 0.0134
Plasmodium vivax basic transcription factor 3b, putative 0.0042 0.0364 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0238 0.0229
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.1564 0.1564
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0235 0.3197 0.8738
Schistosoma mansoni lamin 0.0027 0.0143 0.0143
Plasmodium vivax SET domain protein, putative 0.0034 0.0238 0.2721
Brugia malayi hypothetical protein 0.003 0.019 0.0498
Schistosoma mansoni cellular tumor antigen P53 0.005 0.0477 0.0477
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0124 0.1564 0.1556
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0219 0.0211
Entamoeba histolytica hypothetical protein 0.0042 0.0364 0.5
Echinococcus granulosus lamin dm0 0.0027 0.0143 0.0134
Loa Loa (eye worm) MH2 domain-containing protein 0.0266 0.3657 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0238 0.0627
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0238 0.0238
Entamoeba histolytica transcription factor BTF3, putative 0.0042 0.0364 0.5
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0124 0.1564 0.1556
Trypanosoma cruzi transcription factor btf3, putative 0.0042 0.0364 1
Echinococcus multilocularis musashi 0.0027 0.0143 0.0134
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0238 0.0238
Loa Loa (eye worm) hypothetical protein 0.005 0.0477 0.1284
Schistosoma mansoni smad 0.0018 0.0009 0.0009
Schistosoma mansoni transcription factor btf3 0.0042 0.0364 0.0364
Schistosoma mansoni smad1 5 8 and 0.0018 0.0009 0.0009
Schistosoma mansoni smad1 5 8 and 0.0018 0.0009 0.0009
Leishmania major basic transcription factor 3a, putative 0.0042 0.0364 1
Brugia malayi Pre-SET motif family protein 0.0235 0.3197 0.8738
Schistosoma mansoni smad1 5 8 and 0.0018 0.0009 0.0009
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0018 0.0009 0.0009
Schistosoma mansoni Smad4 0.0018 0.0009 0.0009
Loa Loa (eye worm) hypothetical protein 0.0027 0.0143 0.0368
Onchocerca volvulus 0.0267 0.3674 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.0957 0.0957
Onchocerca volvulus 0.0034 0.0238 0.0268
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0124 0.1564 0.1556
Schistosoma mansoni intermediate filament proteins 0.0027 0.0143 0.0143
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0143 0.0368
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0238 0.0238
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.1564 0.1564
Echinococcus multilocularis lamin dm0 0.0027 0.0143 0.0134
Brugia malayi intermediate filament protein 0.0027 0.0143 0.0368
Echinococcus granulosus intermediate filament protein 0.0027 0.0143 0.0134
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0238 0.0229
Trypanosoma cruzi transcription factor btf3, putative 0.0042 0.0364 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0143 0.0368
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.1564 0.1564
Brugia malayi beta-NAC-like protein 0.0042 0.0364 0.0973

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 6.282 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
EC50 (functional) > 150 um PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)] ChEMBL. No reference
IC50 (functional) 80 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) 0.3359 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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

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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