Detailed information for compound 1004079

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 642.572 | Formula: C31H26N6O10
  • H donors: 8 H acceptors: 10 LogP: 0.5 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c2c2[nH]c4c(c2c2c3c(=O)n(c2=O)NCc2nccnc2)ccc(c4)O)[C@@H]([C@H]([C@@H]1O)O)O
  • InChi: 1S/C31H26N6O10/c38-11-19-26(41)27(42)28(43)31(46-19)47-37-18-8-14(40)2-4-16(18)21-23-22(20-15-3-1-13(39)7-17(15)35-24(20)25(21)37)29(44)36(30(23)45)34-10-12-9-32-5-6-33-12/h1-9,19,26-28,31,34-35,38-43H,10-11H2/t19-,26-,27+,28-,31+/m1/s1
  • InChiKey: ZKTWDOVLQKYFQC-ZYOMLLCTSA-N  


Substructure search Similarity search

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
Mus musculus topoisomerase (DNA) I Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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 mexicana 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
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
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
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
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
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
Plasmodium vivax topoisomerase I, putative 0.0452 0.5356 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.0738 0.0984
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0042 0.0144 0.5
Schistosoma mansoni DNA topoisomerase type I 0.0339 0.3912 0.5519
Mycobacterium tuberculosis Conserved protein 0.0039 0.0109 0.0078
Schistosoma mansoni sex comb on midleg homolog 0.0049 0.0237 0.0268
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0089 0.0738 0.0636
Echinococcus multilocularis polycomb protein SCMH1 0.0049 0.0237 0.0129
Brugia malayi Inositol-1 0.0042 0.0144 0.0136
Schistosoma mansoni hypothetical protein 0.0303 0.3458 0.487
Brugia malayi mbt repeat family protein 0.0049 0.0237 0.0268
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0407 0.0429
Mycobacterium tuberculosis Probable lipase LipE 0.0039 0.0109 0.0078
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0089 0.0738 0.1198
Echinococcus granulosus SAM and MBT domain containing protein 0.0049 0.0237 0.0243
Loa Loa (eye worm) hypothetical protein 0.0039 0.0109 0.0086
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0058 0.035 0.097
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0049 0.0237 0.0268
Brugia malayi beta-lactamase family protein 0.0039 0.0109 0.0086
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.0407 0.0568
Mycobacterium tuberculosis Probable lipase LipD 0.0039 0.0109 0.0078
Leishmania major DNA topoisomerase type IB small subunit 0.0114 0.1055 0.2488
Loa Loa (eye worm) DNA topoisomerase I 0.0452 0.5356 0.7581
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.0407 0.076
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0339 0.3912 1
Mycobacterium tuberculosis Conserved protein 0.0039 0.0109 0.0078
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0407 0.0429
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.0144 0.005
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0407 0.0429
Loa Loa (eye worm) beta-lactamase 0.0039 0.0109 0.0086
Schistosoma mansoni DNA topoisomerase type I 0.0339 0.3912 0.5519
Mycobacterium tuberculosis Conserved protein 0.0039 0.0109 0.0078
Brugia malayi DNA topoisomerase I 0.0452 0.5356 0.7581
Mycobacterium leprae Probable lipase LipE 0.0039 0.0109 0.1479
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0089 0.0738 0.1378
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0339 0.3912 1
Mycobacterium tuberculosis Probable hydrolase 0.0039 0.0109 0.0078
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0056 0.0323 0.0216
Brugia malayi glutaminase DH11.1 0.0586 0.7049 1
Toxoplasma gondii DNA topoisomerase I, putative 0.0452 0.5356 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0058 0.035 0.4744
Loa Loa (eye worm) glutaminase 2 0.0586 0.7049 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0109 0.0086
Onchocerca volvulus 0.0049 0.0237 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0089 0.0738 0.0984
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0144 0.0091
Schistosoma mansoni sex comb on midleg homolog 0.0049 0.0237 0.0268
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0056 0.0323 0.0408
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.0407 0.0301
Loa Loa (eye worm) hypothetical protein 0.0049 0.0237 0.0268
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0109 0.0086
Loa Loa (eye worm) glutaminase 0.0586 0.7049 1
Trypanosoma brucei DNA topoisomerase type IB small subunit 0.0114 0.1055 0.2488
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0089 0.0738 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0042 0.0144 0.0269
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0144 0.0091
Schistosoma mansoni glutaminase 0.0586 0.7049 1
Schistosoma mansoni inositol monophosphatase 0.0042 0.0144 0.0136
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0089 0.0738 1
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0407 0.0512
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0039 0.0109 0.0078
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0056 0.0323 0.0392
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0089 0.0738 0.0906
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0049 0.0237 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.0407 0.1182
Loa Loa (eye worm) mbt repeat family protein 0.0049 0.0237 0.0268
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0058 0.035 0.097
Schistosoma mansoni inositol monophosphatase 0.0042 0.0144 0.0136
Brugia malayi beta-lactamase 0.0039 0.0109 0.0086
Toxoplasma gondii ABC1 family protein 0.0039 0.0109 0.0204
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0042 0.0144 0.005
Loa Loa (eye worm) hypothetical protein 0.0039 0.0109 0.0086
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0089 0.0738 0.1378
Echinococcus multilocularis inositol monophosphatase 1 0.0042 0.0144 0.0035
Schistosoma mansoni DNA topoisomerase type I 0.0452 0.5356 0.7581
Mycobacterium leprae conserved hypothetical protein 0.0039 0.0109 0.1479
Trichomonas vaginalis inositol monophosphatase, putative 0.0042 0.0144 0.005
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0039 0.0109 0.0078
Echinococcus granulosus polycomb protein SCMH1 0.0049 0.0237 0.0243
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0089 0.0738 0.5
Schistosoma mansoni myelin transcription factor 1 myt1 0.0056 0.0323 0.0392
Brugia malayi beta-lactamase family protein 0.0039 0.0109 0.0086
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0251 0.0289
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0109 0.0086
Brugia malayi mbt repeat family protein 0.0049 0.0237 0.0268
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0089 0.0738 0.5
Loa Loa (eye worm) inositol-1 0.0042 0.0144 0.0136
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0109 0.0086
Echinococcus granulosus inositol monophosphatase 1 0.0042 0.0144 0.0066
Echinococcus granulosus DNA topoisomerase 1 0.0452 0.5356 1
Trypanosoma cruzi DNA topoisomerase type IB small subunit, putative 0.0114 0.1055 0.2488
Echinococcus multilocularis DNA topoisomerase 1 0.0452 0.5356 0.5304
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0251 0.0289
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0109 0.0086
Echinococcus granulosus peptidase Clp S14 family 0.0058 0.035 0.0459
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.0144 0.005
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0089 0.0738 0.0906
Loa Loa (eye worm) MBCTL1 0.0056 0.0323 0.0392
Echinococcus multilocularis histone acetyltransferase MYST2 0.0056 0.0323 0.0216
Mycobacterium ulcerans glutaminase 0.0586 0.7049 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0144 0.0091
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0109 0.0204
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0037 0.0088 0.1194
Loa Loa (eye worm) hypothetical protein 0.0039 0.0109 0.0086
Mycobacterium tuberculosis Probable esterase LipL 0.0039 0.0109 0.0078
Trichomonas vaginalis glutaminase, putative 0.0586 0.7049 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0089 0.0738 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0056 0.0323 0.0408
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0198 0.2123 0.3838
Echinococcus multilocularis SAM and MBT domain containing protein 0.0049 0.0237 0.0129
Brugia malayi Probable ClpP-like protease 0.0089 0.0738 0.0984
Mycobacterium tuberculosis Possible penicillin-binding protein 0.025 0.2787 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0089 0.0738 0.1378
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0089 0.0738 0.1378
Echinococcus multilocularis peptidase Clp (S14 family) 0.0058 0.035 0.0244
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0144 0.0091
Loa Loa (eye worm) hypothetical protein 0.005 0.0251 0.0289
Loa Loa (eye worm) hypothetical protein 0.0056 0.0323 0.0392
Loa Loa (eye worm) hypothetical protein 0.0039 0.0109 0.0086
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0407 0.0512
Loa Loa (eye worm) hypothetical protein 0.0039 0.0109 0.0086
Leishmania major DNA topoisomerase IB, large subunit 0.0339 0.3912 1
Plasmodium falciparum topoisomerase I 0.0452 0.5356 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0251 0.0289
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0198 0.2123 0.2036
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.0407 0.0783
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0039 0.0109 0.0078

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 35 nM Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer ChEMBL. 19397324
EC50 (binding) = 210 nM Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method ChEMBL. 19397324
IC50 (functional) = 0.6 nM Cytotoxicity against mouse P388/S cells after 72 hrs by colorimetric tetrazolium-formazan method ChEMBL. 19397324
IC50 (functional) = 2.8 nM Cytotoxicity against human MKN45 cells after 72 hrs ChEMBL. 19397324
IC50 (functional) = 36 nM Cytotoxicity against human DLD1 cells after 72 hrs ChEMBL. 19397324
IC50 (functional) = 300 nM Cytotoxicity against human HeLa cells after 72 hrs ChEMBL. 19397324

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 19397324
Homo sapiens ChEMBL23 19397324

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.

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