Detailed information for compound 1732551

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 366.41 | Formula: C21H22N2O4
  • H donors: 2 H acceptors: 3 LogP: 3.84 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1=C(C)N/C(=C/c2cc(n(c2C)c2cccc(c2)O)C)/C1=O
  • InChi: 1S/C21H22N2O4/c1-5-27-21(26)19-13(3)22-18(20(19)25)10-15-9-12(2)23(14(15)4)16-7-6-8-17(24)11-16/h6-11,22,24H,5H2,1-4H3/b18-10+
  • InChiKey: FGZKJZDWIFFIET-VCHYOVAHSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0393645 0.415249 0.5
Schistosoma mansoni DNA topoisomerase type I 0.0772932 1 1
Leishmania major DNA topoisomerase IB, large subunit 0.0772932 1 1
Echinococcus granulosus DNA topoisomerase 1 0.0772932 1 1
Loa Loa (eye worm) hypothetical protein 0.0363833 0.369287 0.235005
Plasmodium vivax DNA gyrase subunit B, putative 0.0337011 0.327935 0.327935
Echinococcus granulosus p2X purinoceptor 4 0.0470858 0.534289 0.261612
Loa Loa (eye worm) carboxylesterase 0.0363833 0.369287 0.235005
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0337011 0.327935 1
Plasmodium vivax topoisomerase I, putative 0.0772932 1 1
Plasmodium falciparum telomerase reverse transcriptase 0.0722265 0.921887 0.921887
Brugia malayi DNA topoisomerase I 0.0772932 1 1
Loa Loa (eye worm) TOPoisomerase family member 0.0581027 0.704138 0.641148
Plasmodium falciparum topoisomerase I 0.0772932 1 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0581027 0.704138 0.530909
Loa Loa (eye worm) hypothetical protein 0.039419 0.416089 0.291772
Plasmodium vivax DNA topoisomerase II, putative 0.0581027 0.704138 0.704138
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0581027 0.704138 0.530909
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0337011 0.327935 1
Loa Loa (eye worm) hypothetical protein 0.039419 0.416089 0.291772
Trichomonas vaginalis DNA topoisomerase II, putative 0.0581027 0.704138 0.5
Giardia lamblia DNA topoisomerase II 0.055092 0.657722 0.5
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0150175 0.0398867 0.5
Trypanosoma brucei DNA topoisomerase ii 0.0648696 0.808464 0.44311
Plasmodium vivax telomerase reverse transcriptase, putative 0.0722265 0.921887 0.921887
Loa Loa (eye worm) acetylcholinesterase 1 0.0363833 0.369287 0.235005
Loa Loa (eye worm) DNA topoisomerase I 0.0772932 1 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0393645 0.415249 0.5
Plasmodium falciparum DNA topoisomerase 2 0.0581027 0.704138 0.704138
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0581027 0.704138 0.530909
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0393645 0.415249 0.5
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0337011 0.327935 0.327935
Chlamydia trachomatis DNA gyrase subunit B 0.0337011 0.327935 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0581027 0.704138 0.704138
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0581027 0.704138 0.530909
Entamoeba histolytica DNA topoisomerase II, putative 0.0581027 0.704138 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0470858 0.534289 0.261612
Echinococcus multilocularis DNA topoisomerase 1 0.0772932 1 1
Echinococcus multilocularis p2X purinoceptor 4 0.0470858 0.534289 0.261612
Toxoplasma gondii DNA topoisomerase I, putative 0.0772932 1 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0648696 0.808464 0.44311
Echinococcus granulosus p2X purinoceptor 4 0.0470858 0.534289 0.261612
Echinococcus multilocularis p2X purinoceptor 4 0.0470858 0.534289 0.261612
Brugia malayi Probable DNA topoisomerase II 0.0581027 0.704138 0.530909
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0648696 0.808464 0.44311
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0337011 0.327935 1
Schistosoma mansoni DNA topoisomerase type I 0.0772932 1 1
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0772932 1 1
Plasmodium falciparum DNA gyrase subunit B 0.0337011 0.327935 0.327935
Echinococcus granulosus p2X purinoceptor 4 0.0470858 0.534289 0.261612
Chlamydia trachomatis DNA gyrase subunit B 0.0269342 0.223609 0.681869
Schistosoma mansoni DNA topoisomerase type I 0.0772932 1 1
Schistosoma mansoni P2X receptor subunit 0.0470858 0.534289 0.261612
Mycobacterium ulcerans DNA gyrase subunit B 0.0337011 0.327935 1
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0772932 1 1
Leishmania major mitochondrial DNA topoisomerase II 0.0648696 0.808464 0.44311
Schistosoma mansoni P2X receptor subunit 0.0470858 0.534289 0.261612
Schistosoma mansoni P2X receptor subunit 0.0470858 0.534289 0.261612
Loa Loa (eye worm) hypothetical protein 0.0363833 0.369287 0.235005
Schistosoma mansoni DNA topoisomerase II 0.0581027 0.704138 0.530909
Schistosoma mansoni P2X receptor subunit 0.0470858 0.534289 0.261612

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 4.5 uM Antimalarial activity against erythrocytic stage of chloroquine and pyrimethamine-resistant Plasmodium falciparum K1 assessed as inhibition of [3H]-hypoxanthine incorporation incubated for 48 hrs prior to [3H]-hypoxanthine addition measured after 24 hrs by liquid scintillation counting ChEMBL. 23517371
PB (ADMET) = 93.7 % Binding affinity to human albumin by HPLC analysis relative to control ChEMBL. 23517371

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 23517371

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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