Detailed information for compound 1305741

Basic information

Technical information
  • TDR Targets ID: 1305741
  • Name: methyl 5-[6-(3-chlorophenyl)-1-methyl-2,4-dio xo-7H-pyrrolo[4,5-e]pyrimidin-5-yl]-4-hydroxy -2-methylthiophene-3-carboxylate
  • MW: 445.876 | Formula: C20H16ClN3O5S
  • H donors: 3 H acceptors: 4 LogP: 3.83 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1c(C)sc(c1O)c1c([nH]c2c1c(=O)[nH]c(=O)n2C)c1cccc(c1)Cl
  • InChi: 1S/C20H16ClN3O5S/c1-8-11(19(27)29-3)15(25)16(30-8)12-13-17(24(2)20(28)23-18(13)26)22-14(12)9-5-4-6-10(21)7-9/h4-7,22,25H,1-3H3,(H,23,26,28)
  • InChiKey: HEPRVZYGLZYOST-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 5-[6-(3-chlorophenyl)-1-methyl-2,4-dioxo-7H-pyrrolo[4,5-e]pyrimidin-5-yl]-4-hydroxy-2-methyl-thiophene-3-carboxylate
  • 5-[6-(3-chlorophenyl)-1-methyl-2,4-dioxo-7H-pyrrolo[4,5-e]pyrimidin-5-yl]-4-hydroxy-2-methyl-3-thiophenecarboxylic acid methyl ester
  • 5-[6-(3-chlorophenyl)-2,4-diketo-1-methyl-7H-pyrrolo[4,5-e]pyrimidin-5-yl]-4-hydroxy-2-methyl-thiophene-3-carboxylic acid methyl ester
  • D343-0046
  • NCGC00118866-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens v-ets avian erythroblastosis virus E26 oncogene homolog Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 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) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Brugia malayi Glycosyl hydrolases family 31 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
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
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
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Candida albicans hypothetical protein 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
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase 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
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni 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 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
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0444 0.5711
Schistosoma mansoni alpha-glucosidase 0.0169 0.6003 0.5817
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.1101 0.1101
Schistosoma mansoni tar DNA-binding protein 0.0197 0.7173 0.7041
Brugia malayi RNA recognition motif domain containing protein 0.0197 0.7173 0.7173
Echinococcus granulosus neutral alpha glucosidase AB 0.0044 0.0778 0.0496
Echinococcus multilocularis GA binding protein alpha chain 0.0087 0.2598 0.3201
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0044 0.0778 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0444 0.0444
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0444 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0044 0.0778 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.7142 0.9954
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0228 0.8427 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0444 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0778 1
Loa Loa (eye worm) TAR-binding protein 0.0197 0.7173 0.7173
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.1101 0.0977
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0087 0.2598 0.2598
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.7142 0.9954
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.7142 0.7142
Brugia malayi Ets-domain containing protein 0.0087 0.2598 0.2598
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0444 0.0444
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4956 0.4956
Brugia malayi MH2 domain containing protein 0.0144 0.4956 0.4956
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.0778 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0778 1
Brugia malayi beta-lactamase 0.0036 0.0444 0.0444
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.0778 0.5
Brugia malayi beta-lactamase family protein 0.0036 0.0444 0.0444
Brugia malayi hypothetical protein 0.0121 0.4003 0.4003
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.1101 0.0977
Schistosoma mansoni alpha glucosidase 0.0044 0.0778 0.0349
Loa Loa (eye worm) beta-lactamase 0.0036 0.0444 0.0444
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.1101 0.0688
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.7142 0.7142
Schistosoma mansoni tar DNA-binding protein 0.0197 0.7173 0.7041
Loa Loa (eye worm) hypothetical protein 0.0036 0.0444 0.0444
Brugia malayi beta-lactamase family protein 0.0036 0.0444 0.0444
Onchocerca volvulus 0.0114 0.3693 0.9129
Schistosoma mansoni alpha-glucosidase 0.0169 0.6003 0.5817
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4956 0.4956
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0778 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.7142 0.9954
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0444 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0197 0.7173 0.7173
Schistosoma mansoni tar DNA-binding protein 0.0197 0.7173 0.7041
Loa Loa (eye worm) hypothetical protein 0.0121 0.4003 0.4003
Leishmania major alpha glucosidase II subunit, putative 0.0044 0.0778 1
Schistosoma mansoni ets-related 0.0265 1 1
Schistosoma mansoni tar DNA-binding protein 0.0197 0.7173 0.7041
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0444 0.5711
Loa Loa (eye worm) hypothetical protein 0.0036 0.0444 0.0444
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0778 1
Mycobacterium ulcerans beta-lactamase 0.0036 0.0444 0.5
Echinococcus granulosus tar DNA binding protein 0.0197 0.7173 1
Trypanosoma brucei glucosidase, putative 0.0044 0.0778 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.0778 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.1101 0.0688
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.1101 0.0688
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0444 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0 0.5
Echinococcus granulosus GA binding protein alpha chain 0.0087 0.2598 0.3201
Loa Loa (eye worm) fli-1 protein 0.0265 1 1
Leishmania major hypothetical protein, conserved 0.0036 0.0444 0.5711
Loa Loa (eye worm) RNA binding protein 0.0197 0.7173 0.7173
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0044 0.0778 0.0778
Schistosoma mansoni gabp alpha 0.0087 0.2598 0.2254
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0778 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.2071 0.2071
Onchocerca volvulus Huntingtin homolog 0.0121 0.4003 1
Echinococcus multilocularis tar DNA binding protein 0.0197 0.7173 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0444 0.0444
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0778 1
Toxoplasma gondii ABC1 family protein 0.0036 0.0444 0.5711
Schistosoma mansoni tar DNA-binding protein 0.0197 0.7173 0.7041
Mycobacterium leprae Probable lipase LipE 0.0036 0.0444 0.5
Onchocerca volvulus Huntingtin homolog 0.0121 0.4003 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0044 0.0778 0.0778
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.0778 1
Mycobacterium ulcerans lipase LipD 0.0036 0.0444 0.5
Echinococcus multilocularis neutral alpha glucosidase AB 0.0044 0.0778 0.0496
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0444 0.0444
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0444 0.5711
Loa Loa (eye worm) hypothetical protein 0.0036 0.0444 0.0444
Mycobacterium ulcerans hypothetical protein 0.0036 0.0444 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.1101 0.0977
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0778 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0 0.5
Trichomonas vaginalis sucrase-isomaltase, putative 0.0044 0.0778 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.4003 0.4003
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.1101 0.0977
Brugia malayi TAR-binding protein 0.0197 0.7173 0.7173
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.1101 0.1101
Brugia malayi RNA binding protein 0.0197 0.7173 0.7173
Loa Loa (eye worm) hypothetical protein 0.0036 0.0444 0.0444
Brugia malayi Ets-domain containing protein 0.0087 0.2598 0.2598

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.0119 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) 6.3096 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) = 31.6228 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 (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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