Detailed information for compound 1216426

Basic information

Technical information
  • TDR Targets ID: 1216426
  • Name: methyl 2-[1-[2-[(4-bromophenyl)amino]-2-oxoet hyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyr idine-3-carboxylate
  • MW: 510.297 | Formula: C22H16BrN5O5
  • H donors: 1 H acceptors: 6 LogP: 2.34 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)c1cccnc1n1c(=O)n(CC(=O)Nc2ccc(cc2)Br)c2c(c1=O)cccn2
  • InChi: 1S/C22H16BrN5O5/c1-33-21(31)16-5-3-11-25-19(16)28-20(30)15-4-2-10-24-18(15)27(22(28)32)12-17(29)26-14-8-6-13(23)7-9-14/h2-11H,12H2,1H3,(H,26,29)
  • InChiKey: SZCHVCFLOSNQRJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 2-[1-[2-[(4-bromophenyl)amino]-2-oxo-ethyl]-2,4-dioxo-pyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
  • 2-[1-[2-[(4-bromophenyl)amino]-2-oxoethyl]-2,4-dioxo-3-pyrido[2,3-d]pyrimidinyl]-3-pyridinecarboxylic acid methyl ester
  • 2-[1-[2-[(4-bromophenyl)amino]-2-keto-ethyl]-2,4-diketo-pyrido[2,3-d]pyrimidin-3-yl]nicotinic acid methyl ester
  • MLS000730160
  • SMR000308436
  • methyl 2-[1-{2-[(4-bromophenyl)amino]-2-oxoethyl}-2,4-dioxo-1,4-dihydropyrido[2,3-d]pyrimidin-3(2H)-yl]nicotinate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica phosphofructokinase, putative 0.0127 0.2922 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.0049 0.0474 0.0474
Trypanosoma brucei unspecified product 0.0065 0.097 0.3321
Schistosoma mansoni nuclear lim interactor-interacting factor (nli-interacting factor) (nli-if) 0.0042 0.0255 0.0255
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0321 0.0249
Trichomonas vaginalis phosphofructokinase, putative 0.0127 0.2922 1
Toxoplasma gondii phosphofructokinase PFKII 0.0034 0.0035 0.0245
Giardia lamblia DINP protein human, muc B family 0.0065 0.097 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0079 0.1428 0.4401
Loa Loa (eye worm) mbt repeat family protein 0.0049 0.0474 0.0474
Echinococcus multilocularis dna polymerase kappa 0.0065 0.097 0.097
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative 0.0042 0.0255 0.0761
Schistosoma mansoni sex comb on midleg homolog 0.0049 0.0474 0.0474
Trypanosoma cruzi DNA polymerase kappa, putative 0.0065 0.097 0.2683
Echinococcus multilocularis Carboxy terminal domain RNA polymerase II 0.0042 0.0255 0.0255
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0321 0.0992
Brugia malayi mbt repeat family protein 0.0049 0.0474 0.0934
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0321 0.0992
Plasmodium vivax 6-phosphofructokinase, putative 0.0034 0.0035 0.1373
Echinococcus granulosus histone acetyltransferase MYST2 0.0055 0.0682 0.0682
Echinococcus granulosus dna polymerase kappa 0.0065 0.097 0.097
Loa Loa (eye worm) hypothetical protein 0.0041 0.0239 0.0239
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0412 0.0412
Onchocerca volvulus 0.0114 0.2498 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0127 0.2922 0.2922
Trichomonas vaginalis dullard protein, putative 0.0042 0.0255 0.0761
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.0321 0.0992
Trichomonas vaginalis dullard protein, putative 0.0042 0.0255 0.0761
Schistosoma mansoni hypothetical protein 0.0205 0.5316 0.5316
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0055 0.0682 0.0682
Plasmodium falciparum NLI interacting factor-like phosphatase, putative 0.0042 0.0255 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0065 0.097 0.097
Trypanosoma brucei DNA polymerase eta, putative 0.0124 0.281 0.9618
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0049 0.0474 0.0474
Trypanosoma brucei DNA polymerase kappa, putative 0.0065 0.097 0.3321
Echinococcus granulosus dna polymerase eta 0.0124 0.281 0.281
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0065 0.097 0.2683
Trypanosoma brucei DNA polymerase IV, putative 0.0065 0.097 0.3321
Schistosoma mansoni sex comb on midleg homolog 0.0049 0.0474 0.0474
Schistosoma mansoni myelin transcription factor 1 myt1 0.0055 0.0682 0.0682
Brugia malayi ImpB/MucB/SamB family protein 0.0124 0.281 0.5541
Schistosoma mansoni hypothetical protein 0.0295 0.8128 0.8128
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.5072 0.5072
Loa Loa (eye worm) hypothetical protein 0.0042 0.0255 0.0255
Trypanosoma brucei glucosidase, putative 0.0044 0.0321 0.1099
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.5072 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0412 0.0412
Trypanosoma brucei DNA polymerase kappa, putative 0.0065 0.097 0.3321
Echinococcus multilocularis neutral alpha glucosidase AB 0.0044 0.0321 0.0321
Schistosoma mansoni 6-phosphofructokinase 0.0127 0.2922 0.2922
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.5072 0.5072
Trypanosoma brucei DNA polymerase IV, putative 0.0065 0.097 0.3321
Trypanosoma brucei DNA polymerase kappa, putative 0.0065 0.097 0.3321
Trypanosoma brucei DNA polymerase kappa, putative 0.0065 0.097 0.3321
Leishmania major ATP-dependent phosphofructokinase 0.0127 0.2922 1
Brugia malayi phosphofructokinase 0.0127 0.2922 0.5761
Brugia malayi 6-phosphofructokinase 0.0127 0.2922 0.5761
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0034 0.0035 0.1373
Loa Loa (eye worm) hypothetical protein 0.0124 0.281 0.281
Trypanosoma brucei unspecified product 0.0045 0.0348 0.1192
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0079 0.1428 1
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative 0.0042 0.0255 0.0761
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0321 0.0992
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0191 0.4905 0.4905
Brugia malayi mbt repeat family protein 0.0049 0.0474 0.0934
Schistosoma mansoni nuclear lim interactor-interacting factor (nli-interacting factor) (nli-if) 0.0042 0.0255 0.0255
Trypanosoma brucei DNA polymerase kappa, putative 0.0065 0.097 0.3321
Plasmodium vivax NLI interacting factor-like phosphatase, putative 0.0042 0.0255 1
Leishmania major DNA polymerase eta, putative 0.0124 0.281 0.9582
Trypanosoma brucei DNA polymerase kappa, putative 0.0065 0.097 0.3321
Loa Loa (eye worm) MBCTL1 0.0055 0.0682 0.0682
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0034 0.0035 0.1373
Schistosoma mansoni alpha-glucosidase 0.0169 0.4222 0.4222
Echinococcus granulosus geminin 0.0205 0.5316 0.5316
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0127 0.2922 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0065 0.097 0.324
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative 0.0042 0.0255 0.0761
Brugia malayi Carboxy-terminal domain RNA polymerase II polypeptide A smallphosphatase 1 0.0042 0.0255 0.0502
Schistosoma mansoni DNA polymerase eta 0.0124 0.281 0.281
Loa Loa (eye worm) hypothetical protein 0.0055 0.0682 0.0682
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0065 0.097 0.097
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0356 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0412 0.0412
Trichomonas vaginalis sucrase-isomaltase, putative 0.0044 0.0321 0.0992
Schistosoma mansoni alpha glucosidase 0.0044 0.0321 0.0321
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0348 0.1192
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0412 0.0412
Trypanosoma cruzi DNA polymerase eta, putative 0.0124 0.281 0.9582
Trichomonas vaginalis phosphofructokinase, putative 0.0127 0.2922 1
Mycobacterium ulcerans 6-phosphofructokinase 0.0127 0.2922 1
Echinococcus multilocularis snurportin 1 0.0356 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0348 0.1192
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0044 0.0321 0.0321
Loa Loa (eye worm) 6-phosphofructokinase 0.0127 0.2922 0.2922
Entamoeba histolytica phosphofructokinase, putative 0.0127 0.2922 1
Trichomonas vaginalis dullard protein, putative 0.0042 0.0255 0.0761
Trichomonas vaginalis phosphofructokinase, putative 0.0127 0.2922 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.0321 0.0992
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0412 0.0412
Trypanosoma brucei unspecified product 0.0045 0.0348 0.1192
Toxoplasma gondii Dullard family phosphatase domain-containing protein 0.0042 0.0255 0.1783
Toxoplasma gondii 6-phosphofructokinase 0.0034 0.0035 0.0245
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0348 0.1192
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0412 0.0412
Brugia malayi ImpB/MucB/SamB family protein 0.0065 0.097 0.1913
Trypanosoma brucei DNA polymerase IV, putative 0.0065 0.097 0.3321
Entamoeba histolytica deoxycytidyl transferase, putative 0.0065 0.097 0.324
Trichomonas vaginalis maltase-glucoamylase, putative 0.0044 0.0321 0.0992
Brugia malayi Glycosyl hydrolases family 31 protein 0.0044 0.0321 0.0633
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0321 0.0249
Brugia malayi 6-phosphofructokinase 0.0127 0.2922 0.5761
Echinococcus granulosus polycomb protein SCMH1 0.0049 0.0474 0.0474
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0055 0.0682 0.1345
Trypanosoma brucei DNA polymerase kappa, putative 0.0065 0.097 0.3321
Loa Loa (eye worm) phosphofructokinase 0.0127 0.2922 0.2922
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0412 0.0812
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0034 0.0035 0.5
Schistosoma mansoni alpha-glucosidase 0.0169 0.4222 0.4222
Schistosoma mansoni hypothetical protein 0.0041 0.0239 0.0239
Entamoeba histolytica phosphofructokinase, putative 0.0127 0.2922 1
Schistosoma mansoni hypothetical protein 0.0356 1 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.0321 0.0992
Plasmodium vivax 6-phosphofructokinase, putative 0.0034 0.0035 0.1373
Trypanosoma cruzi DNA polymerase kappa, putative 0.0065 0.097 0.2683
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0034 0.0035 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0065 0.097 0.2683
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative 0.0042 0.0255 0.0761
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0065 0.097 0.324
Echinococcus multilocularis histone acetyltransferase MYST2 0.0055 0.0682 0.0682
Loa Loa (eye worm) hypothetical protein 0.0049 0.0474 0.0474
Schistosoma mansoni terminal deoxycytidyl transferase 0.0065 0.097 0.097
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0412 0.0412
Echinococcus multilocularis dna polymerase eta 0.0124 0.281 0.281
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.5072 0.5072
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0127 0.2922 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0044 0.0321 0.0321
Entamoeba histolytica NLI interacting factor-like phosphatase domain-containing protein 0.0042 0.0255 0.0761
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0127 0.2922 1
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0127 0.2922 1
Schistosoma mansoni hypothetical protein 0.0205 0.5316 0.5316
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0321 0.0992
Trypanosoma brucei Mitochondrial import inner membrane translocase subunit TIM50 0.0042 0.0255 0.0872
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0321 0.0992
Leishmania major alpha glucosidase II subunit, putative 0.0044 0.0321 0.0249
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0127 0.2922 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0065 0.097 0.3321
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0065 0.097 0.097
Leishmania major DNA polymerase kappa, putative 0.0065 0.097 0.2683
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0044 0.0321 0.2249
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0065 0.097 0.097
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0034 0.0035 0.0245
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0055 0.0682 0.0682
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0412 0.0412
Echinococcus granulosus SAM and MBT domain containing protein 0.0049 0.0474 0.0474
Trichomonas vaginalis phosphofructokinase, putative 0.0127 0.2922 1
Echinococcus multilocularis 0.0042 0.0255 0.0255
Echinococcus granulosus CTD small phosphatase protein like 0.0042 0.0255 0.0255
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.5072 0.5072
Echinococcus multilocularis 6 phosphofructokinase 0.0127 0.2922 0.2922
Trypanosoma brucei DNA polymerase kappa, putative 0.0065 0.097 0.3321
Echinococcus granulosus Carboxy terminal domain RNA polymerase II 0.0042 0.0255 0.0255
Echinococcus multilocularis polycomb protein SCMH1 0.0049 0.0474 0.0474
Schistosoma mansoni 6-phosphofructokinase 0.0127 0.2922 0.2922
Echinococcus granulosus 6 phosphofructokinase 0.0127 0.2922 0.2922
Plasmodium vivax NLI interacting factor-like phosphatase, putative 0.0042 0.0255 1
Leishmania major DNA polymerase eta, putative 0.0079 0.1428 0.4401
Brugia malayi RNA, U transporter 1 0.0095 0.1906 0.3757
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.0321 0.0992
Trypanosoma brucei DNA polymerase kappa, putative 0.0065 0.097 0.3321
Echinococcus multilocularis geminin 0.0205 0.5316 0.5316
Trypanosoma cruzi DNA polymerase kappa, putative 0.0065 0.097 0.2683
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0191 0.4905 0.4905
Giardia lamblia Nuclear LIM interactor-interacting factor 1 0.0042 0.0255 0.235

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.2512 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 0.2512 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 6.5131 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No 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) 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

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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