Detailed information for compound 24120

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 612.565 | Formula: C27H24N4O11S
  • H donors: 8 H acceptors: 10 LogP: 0.14 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 3
  • SMILES: OCC1OC(C(C(C1O)O)O)n1c2c(O)cccc2c2c1c1[nH]c3c(c1c1c2c(=O)n(c1=O)NS(=O)(=O)C)cccc3O
  • InChi: 1S/C27H24N4O11S/c1-43(40,41)29-31-25(38)16-14-9-4-2-6-11(33)18(9)28-19(14)21-15(17(16)26(31)39)10-5-3-7-12(34)20(10)30(21)27-24(37)23(36)22(35)13(8-32)42-27/h2-7,13,22-24,27-29,32-37H,8H2,1H3
  • InChiKey: RQYPDXKJPLPQNA-UHFFFAOYSA-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
Theileria parva DNA topoisomerase I, putative 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
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
Plasmodium vivax topoisomerase I, putative 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
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
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
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
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
Trypanosoma cruzi DNA topoisomerase IB, large subunit, 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
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
Cryptosporidium parvum eukaryotic DNA topoisomerase 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
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
Trypanosoma brucei gambiense DNA topoisomerase IB, large subunit, putative 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 braziliensis 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
Leishmania donovani DNA topoisomerase IB, large subunit 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
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0169 0.1926 1
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0217 0.5
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0217 0.0819
Onchocerca volvulus 0.0036 0.0217 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0217 1
Loa Loa (eye worm) DNA topoisomerase I 0.0226 0.2652 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0217 0.0819
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.2667 1
Mycobacterium ulcerans lipase LipD 0.0036 0.0217 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0217 0.0814
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0217 1
Trichomonas vaginalis esterase, putative 0.0036 0.0217 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0217 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0217 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0217 0.0819
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0217 0.0814
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0217 0.1127
Loa Loa (eye worm) hypothetical protein 0.0036 0.0217 0.0819
Schistosoma mansoni DNA topoisomerase type I 0.0169 0.1926 0.7262
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0217 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0217 0.1127
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0217 1
Brugia malayi beta-lactamase family protein 0.0036 0.0217 0.0819
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0217 0.0814
Schistosoma mansoni DNA topoisomerase type I 0.0169 0.1926 0.7262
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0217 0.0819
Mycobacterium ulcerans hypothetical protein 0.0036 0.0217 1
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0217 0.0814
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0217 0.0819
Leishmania major DNA topoisomerase IB, large subunit 0.0169 0.1926 1
Brugia malayi DNA topoisomerase I 0.0226 0.2652 1
Trypanosoma brucei DNA topoisomerase type IB small subunit 0.0057 0.0489 0.2537
Mycobacterium tuberculosis Conserved protein 0.0036 0.0217 0.0814
Trypanosoma cruzi DNA topoisomerase type IB small subunit, putative 0.0057 0.0489 0.2537
Onchocerca volvulus 0.0036 0.0217 0.5
Plasmodium falciparum topoisomerase I 0.0226 0.2652 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0217 0.0819
Toxoplasma gondii DNA topoisomerase I, putative 0.0226 0.2652 1
Schistosoma mansoni DNA topoisomerase type I 0.0226 0.2652 1
Toxoplasma gondii ABC1 family protein 0.0036 0.0217 0.0819
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0217 0.0819
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0217 0.0814
Loa Loa (eye worm) beta-lactamase 0.0036 0.0217 0.0819
Mycobacterium ulcerans beta-lactamase 0.0036 0.0217 1
Plasmodium vivax topoisomerase I, putative 0.0226 0.2652 1
Brugia malayi beta-lactamase family protein 0.0036 0.0217 0.0819
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0217 1
Brugia malayi beta-lactamase 0.0036 0.0217 0.0819
Echinococcus granulosus DNA topoisomerase 1 0.0226 0.2652 1
Mycobacterium leprae Probable lipase LipE 0.0036 0.0217 0.5
Mycobacterium tuberculosis Conserved protein 0.0036 0.0217 0.0814
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0169 0.1926 1
Onchocerca volvulus 0.0036 0.0217 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0217 0.0819
Loa Loa (eye worm) hypothetical protein 0.0036 0.0217 0.0819
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0217 0.0819
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0217 0.1127
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0217 0.0217
Leishmania major hypothetical protein, conserved 0.0036 0.0217 0.1127
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0217 0.0814
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0217 0.0814
Leishmania major DNA topoisomerase type IB small subunit 0.0057 0.0489 0.2537
Echinococcus multilocularis DNA topoisomerase 1 0.0226 0.2652 0.2652
Loa Loa (eye worm) hypothetical protein 0.0036 0.0217 0.0819
Mycobacterium tuberculosis Conserved protein 0.0036 0.0217 0.0814

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) = 0.58 uM In vitro activity against topoisomerase-I mediated cleavage of supercoiled pBR322 plasmid DNA ChEMBL. 10340602
EC50 (functional) = 0.58 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) = 0.06 uM In vitro cytotoxicity (CTX) against murine leukemia cells (P388) using colorimeric tetrazolium-formazan method ChEMBL. 10340602
IC50 (functional) = 0.06 uM In vitro cytotoxicity (CTX) against murine leukemia cells (P388) using colorimeric tetrazolium-formazan method ChEMBL. 10340602
IC50 (functional) = 0.27 uM In vitro cytotoxicity (CTX) against human stomach cancer cells (MKN-45) using sulforhodamine B dye-staining method ChEMBL. 10340602
IC50 (functional) = 0.27 uM In vitro cytotoxicity (CTX) against human stomach cancer cells (MKN-45) using sulforhodamine B dye-staining method 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 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 evaluated against protein kinase C (using histone II-As 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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