Detailed information for compound 23541

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 592.51 | Formula: C28H24N4O11
  • H donors: 9 H acceptors: 10 LogP: -2.08 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 3
  • SMILES: OCC1OC(C(C(C1O)O)O)n1c2c(O)cccc2c2c1c1[nH]c3c(c1c1c2c(=O)n(c1=O)NCC(=O)O)cccc3O
  • InChi: 1S/C28H24N4O11/c33-8-13-23(38)24(39)25(40)28(43-13)31-21-10(4-2-6-12(21)35)16-18-17(26(41)32(27(18)42)29-7-14(36)37)15-9-3-1-5-11(34)19(9)30-20(15)22(16)31/h1-6,13,23-25,28-30,33-35,38-40H,7-8H2,(H,36,37)
  • InChiKey: NGHPWWBIKILVLH-UHFFFAOYSA-N  

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 topoisomerase (DNA) I Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Brugia malayi 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
Echinococcus multilocularis DNA topoisomerase 1 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
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
Trypanosoma brucei DNA topoisomerase IB, large subunit 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 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
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
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
Loa Loa (eye worm) DNA topoisomerase I 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
Leishmania infantum 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
Leishmania major DNA topoisomerase IB, large subunit 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
Schistosoma japonicum ko:K03163 DNA topoisomerase I, putative 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

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
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0083 0.1675 0.3418
Mycobacterium leprae PROBABLE DNA POLYMERASE I POLA 0.0054 0.0592 0.5
Schistosoma mansoni beta-hexosaminidase B 0.0175 0.5132 0.6516
Plasmodium falciparum telomerase reverse transcriptase 0.0083 0.1675 0.2382
Trichomonas vaginalis beta-hexosaminidase, putative 0.011 0.2661 1
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0175 0.5132 0.5
Toxoplasma gondii DNA topoisomerase I, putative 0.0226 0.7033 1
Trichomonas vaginalis beta-hexosaminidase, putative 0.011 0.2661 1
Chlamydia trachomatis DNA polymerase I 0.0054 0.0592 0.5
Trypanosoma brucei telomerase reverse transcriptase 0.0083 0.1675 0.3418
Echinococcus multilocularis beta hexosaminidase subunit beta 0.0175 0.5132 0.5651
Loa Loa (eye worm) glycosyl hydrolase family 20 0.0175 0.5132 0.7267
Leishmania major DNA topoisomerase type IB small subunit 0.0057 0.0679 0.1386
Trichomonas vaginalis beta-hexosaminidase B, putative 0.011 0.2661 1
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0175 0.5132 0.5
Wolbachia endosymbiont of Brugia malayi DNA polymerase I 0.0054 0.0592 0.5
Giardia lamblia Telomerase catalytic subunit 0.0083 0.1675 0.5
Brugia malayi Cation transporter family protein 0.0081 0.1574 0.2154
Leishmania major DNA topoisomerase IB, large subunit 0.0169 0.4901 1
Trichomonas vaginalis beta-hexosaminidase, putative 0.011 0.2661 1
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0169 0.4901 1
Trypanosoma cruzi DNA topoisomerase type IB small subunit, putative 0.0057 0.0679 0.1386
Schistosoma mansoni DNA topoisomerase type I 0.0169 0.4901 0.6094
Loa Loa (eye worm) hypothetical protein 0.0075 0.1365 0.1854
Leishmania major telomerase reverse transcriptase, putative 0.0083 0.1675 0.3418
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0169 0.4901 1
Onchocerca volvulus 0.0081 0.1574 0.1511
Loa Loa (eye worm) DNA topoisomerase I 0.0226 0.7033 1
Brugia malayi DNA topoisomerase I 0.0226 0.7033 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.1574 0.2154
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0083 0.1675 0.3418
Onchocerca volvulus 0.0081 0.1574 0.1511
Brugia malayi Glycosyl hydrolase family 20, catalytic domain containing protein 0.0175 0.5132 0.7267
Treponema pallidum DNA polymerase I (polA) 0.0054 0.0592 0.5
Schistosoma mansoni DNA topoisomerase type I 0.0169 0.4901 0.6094
Mycobacterium ulcerans DNA polymerase I 0.0054 0.0592 1
Entamoeba histolytica beta-N-acetylhexosaminidase, alpha subunit 0.0175 0.5132 0.5
Trypanosoma brucei DNA topoisomerase type IB small subunit 0.0057 0.0679 0.1386
Onchocerca volvulus 0.0081 0.1574 0.1511
Echinococcus granulosus DNA topoisomerase 1 0.0226 0.7033 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.1574 0.2154
Plasmodium vivax telomerase reverse transcriptase, putative 0.0083 0.1675 0.2382
Entamoeba histolytica beta-N-acetylhexosaminidase, beta subunit 0.0175 0.5132 0.5
Brugia malayi Telomerase reverse transcriptase 0.0222 0.6872 0.9768
Schistosoma mansoni beta-hexosaminidase B 0.0175 0.5132 0.6516
Echinococcus granulosus beta hexosaminidase subunit beta 0.0175 0.5132 0.5651
Mycobacterium tuberculosis Probable DNA polymerase I PolA 0.0054 0.0592 1
Schistosoma mansoni DNA topoisomerase type I 0.0226 0.7033 1
Echinococcus multilocularis DNA topoisomerase 1 0.0226 0.7033 1
Plasmodium falciparum topoisomerase I 0.0226 0.7033 1
Plasmodium vivax topoisomerase I, putative 0.0226 0.7033 1

Activities

Activity type Activity value Assay description Source Reference
EC200 (functional) > 10 uM Effect on the formation of protein-DNA complex in P388 cells K+/SDS method ChEMBL. 10340602
EC200 (functional) > 10 uM Effect on the formation of protein-DNA complex in P388 cells K+/SDS method ChEMBL. 10340602
EC50 (functional) = 9.5 uM In vitro activity against topoisomerase-I mediated cleavage of supercoiled pBR322 plasmid DNA ChEMBL. 10340602
EC50 (functional) = 9.5 uM In vitro activity against topoisomerase-I mediated cleavage of supercoiled pBR322 plasmid DNA ChEMBL. 10340602
EC50 (functional) > 50 uM In vitro activity against topoisomerase-II mediated cleavage of supercoiled pBR322 plasmid DNA ChEMBL. 10340602
EC50 (functional) > 50 uM In vitro activity against topoisomerase-II mediated cleavage of supercoiled pBR322 plasmid DNA ChEMBL. 10340602
IC50 (functional) = 0.8 uM In vitro cytotoxicity (CTX) against murine leukemia cells (P388) using colorimeric tetrazolium-formazan method ChEMBL. 10340602
IC50 (functional) = 0.8 uM In vitro cytotoxicity (CTX) against murine leukemia cells (P388) using colorimeric tetrazolium-formazan method ChEMBL. 10340602
IC50 (functional) = 2.9 uM In vitro cytotoxicity (CTX) against human stomach cancer cells (MKN-45) using sulforhodamine B dye-staining method ChEMBL. 10340602
IC50 (functional) = 2.9 uM In vitro cytotoxicity (CTX) against human stomach cancer cells (MKN-45) using sulforhodamine B dye-staining method ChEMBL. 10340602
IC50 (binding) = 110 uM In vitro activity evaluated against protein kinase C (using histone II-As as a substrate) ChEMBL. 10340602
IC50 (binding) = 110 uM In vitro activity evaluated against protein kinase C (using histone II-As as a substrate) ChEMBL. 10340602
IC50 (binding) > 200 uM In vitro activity against Epidermal growth factor receptor (using poly(Glu4Tyr1) as a substrate) ChEMBL. 10340602
IC50 (binding) > 200 uM In vitro activity against Epidermal growth factor receptor (using poly(Glu4Tyr1) as a substrate) ChEMBL. 10340602

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 10340602
Mus musculus ChEMBL23 10340602

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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