Detailed information for compound 1020688

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 457.567 | Formula: C27H31N5O2
  • H donors: 1 H acceptors: 1 LogP: 4.21 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)/C(=N\OCCN1CCCC1)/c1c2c(nc2c1cccc2)N1CCNCC1
  • InChi: 1S/C27H31N5O2/c1-33-19-8-9-20-22(18-19)26(30-34-17-16-31-12-4-5-13-31)24-21-6-2-3-7-23(21)29-27(25(20)24)32-14-10-28-11-15-32/h2-3,6-9,18,28H,4-5,10-17H2,1H3/b30-26+
  • InChiKey: BVRIMJHZCNXUKZ-URGPHPNLSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens topoisomerase (DNA) I Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K03163 DNA topoisomerase I, putative Get druggable targets OG5_127702 All targets in OG5_127702
Schistosoma japonicum IPR011010,DNA breaking-rejoining enzyme, catalytic core,domain-containing Get druggable targets OG5_127702 All targets in OG5_127702
Toxoplasma gondii DNA topoisomerase I, putative Get druggable targets OG5_127702 All targets in OG5_127702
Schistosoma mansoni DNA topoisomerase type I Get druggable targets OG5_127702 All targets in OG5_127702
Candida albicans likely DNA topoisomerase I similar to S. cerevisiae TOP1 (YOL006C) Get druggable targets OG5_127702 All targets in OG5_127702
Leishmania major DNA topoisomerase IB, large subunit Get druggable targets OG5_127702 All targets in OG5_127702
Babesia bovis DNA topoisomerase Get druggable targets OG5_127702 All targets in OG5_127702
Plasmodium vivax topoisomerase I, putative Get druggable targets OG5_127702 All targets in OG5_127702
Theileria parva DNA topoisomerase I, putative Get druggable targets OG5_127702 All targets in OG5_127702
Schistosoma mansoni DNA topoisomerase type I Get druggable targets OG5_127702 All targets in OG5_127702
Loa Loa (eye worm) DNA topoisomerase I Get druggable targets OG5_127702 All targets in OG5_127702
Leishmania infantum DNA topoisomerase IB, large subunit Get druggable targets OG5_127702 All targets in OG5_127702
Echinococcus granulosus DNA topoisomerase 1 Get druggable targets OG5_127702 All targets in OG5_127702
Schistosoma mansoni DNA topoisomerase type I Get druggable targets OG5_127702 All targets in OG5_127702
Cryptosporidium hominis DNA topoisomerase I Get druggable targets OG5_127702 All targets in OG5_127702
Plasmodium falciparum topoisomerase I Get druggable targets OG5_127702 All targets in OG5_127702
Trypanosoma brucei gambiense DNA topoisomerase IB, large subunit, putative Get druggable targets OG5_127702 All targets in OG5_127702
Plasmodium berghei topoisomerase I, putative Get druggable targets OG5_127702 All targets in OG5_127702
Plasmodium knowlesi topoisomerase I, putative Get druggable targets OG5_127702 All targets in OG5_127702
Leishmania braziliensis DNA topoisomerase IB, large subunit Get druggable targets OG5_127702 All targets in OG5_127702
Neospora caninum hypothetical protein Get druggable targets OG5_127702 All targets in OG5_127702
Leishmania donovani DNA topoisomerase IB, large subunit Get druggable targets OG5_127702 All targets in OG5_127702
Leishmania mexicana DNA topoisomerase IB, large subunit Get druggable targets OG5_127702 All targets in OG5_127702
Trypanosoma brucei DNA topoisomerase IB, large subunit Get druggable targets OG5_127702 All targets in OG5_127702
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative Get druggable targets OG5_127702 All targets in OG5_127702
Candida albicans likely DNA topoisomerase I similar to S. cerevisiae TOP1 (YOL006C) Get druggable targets OG5_127702 All targets in OG5_127702
Cryptosporidium parvum eukaryotic DNA topoisomerase I Get druggable targets OG5_127702 All targets in OG5_127702
Plasmodium yoelii Eukaryotic DNA topoisomerase I, DNA binding, putative Get druggable targets OG5_127702 All targets in OG5_127702
Brugia malayi DNA topoisomerase I Get druggable targets OG5_127702 All targets in OG5_127702
Echinococcus multilocularis DNA topoisomerase 1 Get druggable targets OG5_127702 All targets in OG5_127702

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major DNA topoisomerase IB, large subunit 0.0169 0.1761 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0135 0.13 0.5147
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0169 0.1761 1
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0169 0.1761 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.024 0.0952
Loa Loa (eye worm) transcription factor SMAD2 0.0135 0.13 0.5147
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.024 0.0952
Schistosoma mansoni microtubule-associated protein tau 0.0781 1 1
Brugia malayi DNA topoisomerase I 0.0226 0.2526 1
Plasmodium vivax topoisomerase I, putative 0.0226 0.2526 0.5
Loa Loa (eye worm) DNA topoisomerase I 0.0226 0.2526 1
Echinococcus multilocularis microtubule associated protein 2 0.0781 1 1
Schistosoma mansoni DNA topoisomerase type I 0.0169 0.1761 0.1761
Plasmodium falciparum topoisomerase I 0.0226 0.2526 0.5
Schistosoma mansoni DNA topoisomerase type I 0.0226 0.2526 0.2526
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.024 0.0952
Toxoplasma gondii DNA topoisomerase I, putative 0.0226 0.2526 0.5
Brugia malayi MH2 domain containing protein 0.0135 0.13 0.5147
Schistosoma mansoni DNA topoisomerase type I 0.0169 0.1761 0.1761
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.024 0.0952

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 6.24 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay ChEMBL. 20662543
GI50 (functional) = 0.5 uM Cytotoxicity against human A549 cells after 48 hrs by MTT assay ChEMBL. 20662543
GI50 (functional) = 0.57 uM Cytotoxicity against human HeLa cells after 48 hrs by MTT assay ChEMBL. 20662543
GI50 (ADMET) = 1.47 uM Cytotoxicity against human Detroit 551 cells after 48 hrs by MTT assay ChEMBL. 20662543
GI50 (functional) = 2.43 uM Cytotoxicity against human SAS cells after 48 hrs by MTT assay ChEMBL. 20662543
GI50 (functional) = 3.37 uM Cytotoxicity against human PC3 cells after 48 hrs by MTT assay ChEMBL. 20662543
IC50 (binding) = 12.8 uM Inhibition of human topoisomerase 1 assessed as decrease in pBR322 mobility on agarose gel by electrophoresis ChEMBL. 20662543
Inhibition (binding) = 48 % Inhibition of human topoisomerase 1 assessed as decrease in pBR322 mobility on agarose gel at 10 uM by electrophoresis ChEMBL. 20662543

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

1 literature reference was collected for this gene.

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