Detailed information for compound 1495579

Basic information

Technical information
  • TDR Targets ID: 1495579
  • Name: 5,6-di(furan-2-yl)-N-(2-methylpropyl)furo[3,2 -e]pyrimidin-4-amine
  • MW: 323.346 | Formula: C18H17N3O3
  • H donors: 1 H acceptors: 2 LogP: 4.08 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CNc1ncnc2c1c(c1ccco1)c(o2)c1ccco1)C
  • InChi: 1S/C18H17N3O3/c1-11(2)9-19-17-15-14(12-5-3-7-22-12)16(13-6-4-8-23-13)24-18(15)21-10-20-17/h3-8,10-11H,9H2,1-2H3,(H,19,20,21)
  • InChiKey: SCVBHABKDAXCJZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5,6-bis(2-furyl)-N-isobutyl-furo[3,2-e]pyrimidin-4-amine
  • 5,6-bis(2-furyl)-N-isobutyl-4-furo[3,2-e]pyrimidinamine
  • [5,6-bis(2-furyl)furo[3,2-e]pyrimidin-4-yl]-isobutyl-amine
  • NCGC00161995-01
  • ZINC05350271

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica hypothetical protein 0.0043 0.0604 0.5
Echinococcus granulosus chromobox protein 1 0.0084 0.44 1
Toxoplasma gondii apocytochrome b, putative 0.0069 0.3005 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0604 0.5
Schistosoma mansoni cytochrome b 0.0069 0.3005 0.6326
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.44 0.44
Brugia malayi chromobox protein homolog 3 0.0047 0.0951 0.0369
Schistosoma mansoni chromobox protein 0.0084 0.44 1
Entamoeba histolytica hypothetical protein 0.0043 0.0604 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0604 0.5
Brugia malayi cytochrome b 0.0069 0.3005 0.2556
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.1285 1
Echinococcus granulosus cytochrome B 0.0069 0.3005 0.6326
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Plasmodium vivax cytochrome b 0.0069 0.3005 0.5
Schistosoma mansoni cytochrome b 0.0069 0.3005 0.6326
Echinococcus granulosus chromobox protein 1 0.0084 0.44 1
Wolbachia endosymbiont of Brugia malayi cytochrome b subunit of the bc complex 0.0069 0.3005 0.5
Echinococcus multilocularis chromobox protein 1 0.0084 0.44 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0951 0.0951
Loa Loa (eye worm) cytochrome b 0.0069 0.3005 0.3005
Trichomonas vaginalis chromobox protein, putative 0.0084 0.44 1
Echinococcus multilocularis chromobox protein 1 0.0084 0.44 1
Plasmodium falciparum cytochrome b 0.0069 0.3005 0.5
Trichomonas vaginalis chromobox protein, putative 0.0084 0.44 1
Trichomonas vaginalis chromobox protein, putative 0.0051 0.1285 0.0969
Brugia malayi Heterochromatin protein 1 0.0084 0.44 0.404
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Schistosoma mansoni chromobox protein 0.0084 0.44 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0951 0.7399
Toxoplasma gondii cytochrome b 0.0069 0.3005 0.5
Trichomonas vaginalis chromobox protein, putative 0.0051 0.1285 0.0969

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.9811 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) 11.2202 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.