Detailed information for compound 1537015

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 497.676 | Formula: C27H43N7O2
  • H donors: 2 H acceptors: 2 LogP: 3.33 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2c(cc1OCC1CCNCC1)nc(nc2NC1CCN(CC1)C)N1CCCN(CC1)C
  • InChi: 1S/C27H43N7O2/c1-32-11-4-12-34(16-15-32)27-30-23-18-25(36-19-20-5-9-28-10-6-20)24(35-3)17-22(23)26(31-27)29-21-7-13-33(2)14-8-21/h17-18,20-21,28H,4-16,19H2,1-3H3,(H,29,30,31)
  • InChiKey: TXVOPNXCDSVQCN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens flap structure-specific endonuclease 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04799 flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania donovani flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Neospora caninum flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma congolense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus multilocularis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Brugia malayi Flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania mexicana flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Theileria parva flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium yoelii flap endonuclease-1-related Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium falciparum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma mansoni flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania infantum flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Trichomonas vaginalis flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma brucei gambiense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania braziliensis flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania major flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium knowlesi flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Giardia lamblia Flap structure-specific endonuclease Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium vivax flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Babesia bovis XPG N-terminal domain and XPG I-region domain containing protein Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium parvum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Entamoeba histolytica Flap nuclease, putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium berghei flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium hominis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Toxoplasma gondii flap structure-specific endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus granulosus flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei exonuclease, putative flap structure-specific endonuclease 1 380 aa 322 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni DNA polymerase eta 0.0023 0.6637 0.7583
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.6637 0.6637
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.6637 0.6637
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.6637 0.6637
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.6637 0.6637
Trypanosoma brucei unspecified product 0.0023 0.6637 0.6637
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.6637 0.6637
Loa Loa (eye worm) hypothetical protein 0.0023 0.6637 0.6637
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.6637 0.6637
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.6637 0.6637
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.365 0.365
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.6637 0.6637
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0031 1 1
Giardia lamblia Flap structure-specific endonuclease 0.0031 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.365 0.365
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.6637 0.6637
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.6637 0.6637
Plasmodium falciparum flap endonuclease 1 0.0031 1 1
Plasmodium vivax flap endonuclease 1, putative 0.0031 1 1
Loa Loa (eye worm) flap endonuclease-1 0.0031 1 1
Trypanosoma brucei unspecified product 0.0016 0.365 0.365
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.6637 0.6637
Leishmania major DNA polymerase kappa, putative 0.0023 0.6637 0.6637
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.6637 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.6637 0.6637
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.6637 0.6637
Echinococcus multilocularis flap endonuclease 1 0.0031 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.6637 0.6637
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.6637 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.6637 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.6637 0.6637
Giardia lamblia DINP protein human, muc B family 0.0023 0.6637 0.6637
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.6637 0.6637
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0031 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.6637 0.6637
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.6637 0.6637
Trichomonas vaginalis flap endonuclease-1, putative 0.0031 1 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.6637 0.7583
Entamoeba histolytica Flap nuclease, putative 0.0031 1 1
Schistosoma mansoni flap endonuclease-1 0.0028 0.8752 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.6637 0.6637
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0031 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.365 0.365
Echinococcus granulosus flap endonuclease 1 0.0031 1 1
Trypanosoma brucei unspecified product 0.0016 0.365 0.365
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.6637 1
Leishmania major DNA polymerase eta, putative 0.0023 0.6637 0.6637
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.6637 0.6637
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.6637 0.6637
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.6637 0.6637
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.6637 0.6637
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0031 1 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.6637 0.7583

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 10 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
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 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) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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