Detailed information for compound 147817

Basic information

Technical information
  • TDR Targets ID: 147817
  • Name: sodium 2-[1-amino-8-(hydroxymethyl)-9-oxo-11H -indolizino[1,2-b]quinolin-7-yl]-2-hydroxybut anoate
  • MW: 403.364 | Formula: C20H18N3NaO5
  • H donors: 3 H acceptors: 6 LogP: 0.72 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(c1cc2c3nc4cccc(c4cc3Cn2c(=O)c1CO)N)(C(=O)[O-])O.[Na+]
  • InChi: 1S/C20H19N3O5.Na/c1-2-20(28,19(26)27)13-7-16-17-10(8-23(16)18(25)12(13)9-24)6-11-14(21)4-3-5-15(11)22-17;/h3-7,24,28H,2,8-9,21H2,1H3,(H,26,27);/q;+1/p-1
  • InChiKey: YXCNTVOJVSGRHA-UHFFFAOYSA-M  

Network

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Synonyms

  • sodium 2-[1-amino-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-butanoate
  • sodium 2-[1-azanyl-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-butanoate
  • sodium 2-(1-amino-9-keto-8-methylol-11H-indolizino[1,2-b]quinolin-7-yl)-2-hydroxy-butyrate
  • 122842-24-4
  • Indolizino(1,2-b)quinoline-7-acetic acid, 1-amino-alpha-ethyl-9,11-dihydro-alpha-hydroxy-8-(hydroxymethyl)-9-oxo-, monosodium salt

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
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
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
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 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 japonicum IPR011010,DNA breaking-rejoining enzyme, catalytic core,domain-containing 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
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 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 brucei gambiense DNA topoisomerase IB, large subunit, 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
Plasmodium berghei topoisomerase I, putative 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
Echinococcus multilocularis DNA topoisomerase 1 0.0226 0.9216 0.9216
Loa Loa (eye worm) DNA topoisomerase I 0.0226 0.9216 0.9216
Plasmodium vivax topoisomerase I, putative 0.0226 0.9216 0.5
Loa Loa (eye worm) hypothetical protein 0.0242 1 1
Schistosoma mansoni DNA topoisomerase type I 0.0169 0.6428 0.6975
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0169 0.6428 1
Toxoplasma gondii DNA topoisomerase I, putative 0.0226 0.9216 1
Onchocerca volvulus 0.0049 0.0545 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0342 0.0371
Leishmania major DNA topoisomerase IB, large subunit 0.0169 0.6428 1
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0038 0 0.5
Echinococcus granulosus DNA topoisomerase 1 0.0226 0.9216 0.9216
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0342 0.0342
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0038 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0342 0.0371
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.1172 0.5
Brugia malayi DNA topoisomerase I 0.0226 0.9216 0.9216
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.1172 0.1272
Schistosoma mansoni hypothetical protein 0.0049 0.0545 0.0591
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0342 0.0342
Echinococcus multilocularis survival motor neuron protein 1 0.0242 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.1172 0.1172
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0038 0 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.1172 0.1172
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0038 0 0.5
Leishmania major DNA topoisomerase type IB small subunit 0.0057 0.091 0.1415
Echinococcus granulosus survival motor neuron protein 1 0.0242 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0342 0.0342
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.1172 0.1823
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0342 0.0371
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0342 0.0342
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.1172 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0545 0.0545
Trypanosoma brucei DNA topoisomerase type IB small subunit 0.0057 0.091 0.1415
Plasmodium falciparum topoisomerase I 0.0226 0.9216 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0038 0 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.1172 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.1172 0.1272
Schistosoma mansoni DNA topoisomerase type I 0.0226 0.9216 1
Schistosoma mansoni survival motor neuron protein 0.0049 0.0545 0.0591
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.1172 0.5
Schistosoma mansoni DNA topoisomerase type I 0.0169 0.6428 0.6975
Trypanosoma cruzi DNA topoisomerase type IB small subunit, putative 0.0057 0.091 0.1415
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0169 0.6428 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0342 0.0342
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0342 0.0342

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 13 uM Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells ChEMBL. 8410981
IC50 (binding) = 13 uM Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells ChEMBL. 8410981

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.

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