Detailed information for compound 1468085

Basic information

Technical information
  • TDR Targets ID: 1468085
  • Name: 6-(2-furylmethyl)-7-[(3,4,5-trimethoxyphenyl) amino]-7H-pyrrolo[4,3-b]pyridin-5-one
  • MW: 395.409 | Formula: C21H21N3O5
  • H donors: 1 H acceptors: 2 LogP: 2.24 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(NC2c3ncccc3C(=O)N2Cc2ccco2)cc(c1OC)OC
  • InChi: 1S/C21H21N3O5/c1-26-16-10-13(11-17(27-2)19(16)28-3)23-20-18-15(7-4-8-22-18)21(25)24(20)12-14-6-5-9-29-14/h4-11,20,23H,12H2,1-3H3
  • InChiKey: NRZNTBLCTSKDKR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-(2-furylmethyl)-7-[(3,4,5-trimethoxyphenyl)amino]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
  • 6-(furan-2-ylmethyl)-7-[(3,4,5-trimethoxyphenyl)amino]-7H-pyrrolo[4,3-b]pyridin-5-one
  • MLS000731330
  • SMR000309605

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica exodeoxyribonuclease III, 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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 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
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 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
Brugia malayi exodeoxyribonuclease III family protein 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
Trypanosoma congolense apurinic/apyrimidinic endonuclease, 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative 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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva 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
Trichomonas vaginalis ap endonuclease, putative 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative 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
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein 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
Trypanosoma brucei 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
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0386 0.057
Echinococcus granulosus fatty acid amide hydrolase 1 0.0204 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0386 0.057
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0025 0.0453 0.067
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0354 0.0523
Brugia malayi Amidase family protein 0.0025 0.0453 0.0102
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0025 0.0453 1
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.0143 0.6761 0.6643
Leishmania major hypothetical protein, conserved 0.0143 0.6761 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0386 0.057
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0386 0.057
Echinococcus granulosus fatty acid amide hydrolase 1 0.0204 1 1
Schistosoma mansoni amidase 0.0204 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2088 0.1798
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0025 0.0453 1
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0025 0.0453 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0386 0.3206
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0204 1 1
Mycobacterium ulcerans amidase 0.0025 0.0453 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0386 0.3206
Trypanosoma brucei unspecified product 0.0023 0.0386 0.057
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0386 0.0033
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0025 0.0453 0.0102
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2088 0.1798
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.0386 0.0049
Schistosoma mansoni fatty-acid amide hydrolase 0.0204 1 1
Mycobacterium ulcerans amidase 0.0025 0.0453 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0386 0.057
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0386 0.057
Trichomonas vaginalis lipase containing protein, putative 0.0143 0.6761 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0386 0.0049
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0025 0.0453 1
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0025 0.0453 1
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0025 0.0453 1
Leishmania major hypothetical protein, conserved 0.0025 0.0453 0.0154
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0025 0.0453 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0143 0.6761 1
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.0143 0.6761 0.6643
Leishmania major DNA polymerase kappa, putative 0.0023 0.0386 0.0049
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.0386 0.0049
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2088 0.1798
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0386 0.0033
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0025 0.0453 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0386 0.0033
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0386 0.057
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2088 0.1798
Trichomonas vaginalis lipase containing protein, putative 0.0143 0.6761 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0386 0.057
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0386 0.0033
Trypanosoma cruzi hypothetical protein, conserved 0.0143 0.6761 1
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0025 0.0453 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0386 0.0049
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2088 0.1798
Mycobacterium ulcerans peptide amidase, GatA 0.0025 0.0453 1
Brugia malayi putative amidase 0.0025 0.0453 0.0102
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0386 0.0033
Schistosoma mansoni fatty-acid amide hydrolase 0.0025 0.0453 0.0102
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0386 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0386 0.057
Echinococcus granulosus dna polymerase kappa 0.0023 0.0386 0.0033
Echinococcus multilocularis dna polymerase eta 0.0023 0.0386 0.0033
Onchocerca volvulus 0.0143 0.6761 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0204 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2088 0.1798
Mycobacterium ulcerans amidase 0.0025 0.0453 1
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.0386 0.057
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0386 0.0033
Trypanosoma cruzi amidase, putative 0.0025 0.0453 0.0154
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0386 0.0033
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0025 0.0453 0.0102
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.2088 0.1798
Toxoplasma gondii exonuclease III APE 0.0023 0.0354 0.5
Trypanosoma brucei lipase domain protein, putative 0.0143 0.6761 1
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0025 0.0453 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0386 0.3206
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0025 0.0453 0.0102
Loa Loa (eye worm) hypothetical protein 0.0204 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0386 0.3206
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2088 0.1798
Loa Loa (eye worm) amidase 0.0025 0.0453 0.0102
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0025 0.0453 0.5
Leishmania major DNA polymerase eta, putative 0.0023 0.0386 0.0049
Trypanosoma brucei lipase domain protein, putative 0.0143 0.6761 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0386 0.0033
Loa Loa (eye worm) lipase 0.0143 0.6761 0.6643
Brugia malayi Amidase family protein 0.0025 0.0453 0.0102
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0386 0.0049
Schistosoma mansoni DNA polymerase eta 0.0023 0.0386 0.0033
Trypanosoma cruzi amidase, putative 0.0025 0.0453 0.0154
Echinococcus granulosus dna polymerase eta 0.0023 0.0386 0.0033
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0025 0.0453 1
Loa Loa (eye worm) amidase 0.0025 0.0453 0.0102
Echinococcus granulosus fatty acid amide hydrolase 1 0.0025 0.0453 0.0102
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0386 0.057
Brugia malayi Lipase family protein 0.0143 0.6761 0.6643
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0025 0.0453 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0386 0.0033
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0386 0.057
Giardia lamblia DINP protein human, muc B family 0.0023 0.0386 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0386 0.057
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0386 0.0049
Mycobacterium ulcerans amidase 0.0025 0.0453 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0386 0.0049
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0386 0.057
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.2088 0.1798
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0386 0.0049
Mycobacterium ulcerans amidase 0.0025 0.0453 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0025 0.0453 0.0102

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0501 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.0418 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) 10 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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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