Detailed information for compound 211549

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 455.393 | Formula: C22H18FN3O7
  • H donors: 1 H acceptors: 6 LogP: 1.14 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: FCCOC1c2cc3c(nc2c2n1c(=O)c1c(c2)[C@@](O)(CC)C(=O)OC1)cccc3[N+](=O)[O-]
  • InChi: 1S/C22H18FN3O7/c1-2-22(29)14-9-17-18-12(8-11-15(24-18)4-3-5-16(11)26(30)31)20(32-7-6-23)25(17)19(27)13(14)10-33-21(22)28/h3-5,8-9,20,29H,2,6-7,10H2,1H3/t20?,22-/m0/s1
  • InChiKey: AHRSHBMIZLIIDG-IAXKEJLGSA-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
Schistosoma mansoni 6-phosphofructokinase 0.0123 0.1474 0.9705
Loa Loa (eye worm) phosphofructokinase 0.0123 0.1474 0.9705
Brugia malayi Cell death protein 3 precursor 0.0125 0.1519 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0433 0.285
Trichomonas vaginalis phosphofructokinase, putative 0.0033 0.007 0.0477
Brugia malayi phosphofructokinase 0.0123 0.1474 0.9705
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0123 0.1474 1
Trichomonas vaginalis phosphofructokinase, putative 0.0033 0.007 0.0477
Echinococcus granulosus apoptotic protease activating factor 1 0.0125 0.1519 1
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0123 0.1474 0.1474
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0154 0.1012
Echinococcus granulosus 6 phosphofructokinase 0.0123 0.1474 0.9705
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0123 0.1474 1
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0123 0.1474 1
Schistosoma mansoni hypothetical protein 0.0125 0.1519 1
Toxoplasma gondii 6-phosphofructokinase 0.0033 0.007 1
Brugia malayi hypothetical protein 0.0125 0.1519 1
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0033 0.007 1
Schistosoma mansoni caspase-7 (C14 family) 0.0125 0.1519 1
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0033 0.007 1
Onchocerca volvulus 0.0125 0.1519 1
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0033 0.007 1
Trichomonas vaginalis phosphofructokinase, putative 0.0033 0.007 0.0477
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0123 0.1474 1
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0033 0.007 0.0477
Plasmodium vivax 6-phosphofructokinase, putative 0.0033 0.007 1
Entamoeba histolytica phosphofructokinase, putative 0.0123 0.1474 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.1519 1
Mycobacterium ulcerans 6-phosphofructokinase 0.0123 0.1474 1
Entamoeba histolytica phosphofructokinase, putative 0.0123 0.1474 1
Brugia malayi 6-phosphofructokinase 0.0123 0.1474 0.9705
Echinococcus multilocularis caspase 2 0.0125 0.1519 1
Plasmodium vivax 6-phosphofructokinase, putative 0.0033 0.007 1
Trichomonas vaginalis phosphofructokinase, putative 0.0123 0.1474 1
Schistosoma mansoni hypothetical protein 0.0096 0.1051 0.6919
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0033 0.007 1
Wolbachia endosymbiont of Brugia malayi Short-chain alcohol dehydrogenase family enzyme 0.0029 0 0.5
Trypanosoma brucei RNA helicase, putative 0.0096 0.1051 0.1051
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0433 0.285
Trichomonas vaginalis phosphofructokinase, putative 0.0123 0.1474 1
Schistosoma mansoni 6-phosphofructokinase 0.0123 0.1474 0.9705
Trichomonas vaginalis phosphofructokinase, putative 0.0123 0.1474 1
Trichomonas vaginalis phosphofructokinase, putative 0.0033 0.007 0.0477
Trypanosoma brucei pteridine reductase 1 0.0666 1 1
Schistosoma mansoni hypothetical protein 0.0099 0.1106 0.7283
Schistosoma mansoni hypothetical protein 0.0038 0.0154 0.1012
Loa Loa (eye worm) 6-phosphofructokinase 0.0123 0.1474 0.9705
Echinococcus multilocularis apoptotic protease activating factor 1 0.0125 0.1519 1
Trichomonas vaginalis phosphofructokinase, putative 0.0123 0.1474 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0154 0.1012
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0033 0.007 1
Trichomonas vaginalis phosphofructokinase, putative 0.0033 0.007 0.0477
Toxoplasma gondii phosphofructokinase PFKII 0.0033 0.007 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0433 0.285
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0033 0.007 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0029 0 0.5
Echinococcus granulosus caspase 2 0.0125 0.1519 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.1519 1
Trichomonas vaginalis phosphofructokinase, putative 0.0033 0.007 0.0477
Leishmania major ATP-dependent phosphofructokinase 0.0123 0.1474 0.1474
Onchocerca volvulus Cell death protein 3 homolog 0.0125 0.1519 1
Echinococcus multilocularis 6 phosphofructokinase 0.0123 0.1474 0.9705
Entamoeba histolytica phosphofructokinase, putative 0.0123 0.1474 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0123 0.1474 0.9705
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0033 0.007 0.0477
Loa Loa (eye worm) hypothetical protein 0.0056 0.0433 0.285
Brugia malayi 6-phosphofructokinase 0.0123 0.1474 0.9705

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 0.2 uM Tested in vitro for cytotoxicity against human tumor cell line MCF-7/ADR (breast) ChEMBL. 10714502
GI50 (functional) = 0.2 uM Tested in vitro for cytotoxicity against human tumor cell line MCF-7/ADR (breast) ChEMBL. 10714502
GI50 (functional) = 0.25 uM Tested in vitro for cytotoxicity against human tumor cell line ACHN (renal). ChEMBL. 10714502
GI50 (functional) = 0.25 uM Tested in vitro for cytotoxicity against human tumor cell line ACHN (renal). ChEMBL. 10714502
GI50 (functional) = 0.31 uM Tested in vitro for cytotoxicity against human tumor cell line SF-268 (CNS). ChEMBL. 10714502
GI50 (functional) = 0.31 uM Tested in vitro for cytotoxicity against human tumor cell line SF-268 (CNS). ChEMBL. 10714502
GI50 (functional) = 0.36 uM Tested in vitro for cytotoxicity against human tumor cell line HOP62 (lung) ChEMBL. 10714502
GI50 (functional) = 0.36 uM Tested in vitro for cytotoxicity against human tumor cell line HOP62 (lung) ChEMBL. 10714502
GI50 (functional) = 0.4 uM Tested in vitro for cytotoxicity against human tumor cell line UACC 62 (melanoma) ChEMBL. 10714502
GI50 (functional) = 0.4 uM Tested in vitro for cytotoxicity against human tumor cell line UACC 62 (melanoma) ChEMBL. 10714502
GI50 (functional) = 0.63 uM Tested in vitro for cytotoxicity against human tumor cell line DU-145 (prostate) ChEMBL. 10714502
GI50 (functional) = 0.63 uM Tested in vitro for cytotoxicity against human tumor cell line DU-145 (prostate) ChEMBL. 10714502
GI50 (functional) = 0.74 uM Tested in vitro for cytotoxicity against human tumor cell line OVCAR8 (ovarian). ChEMBL. 10714502
GI50 (functional) = 0.74 uM Tested in vitro for cytotoxicity against human tumor cell line OVCAR8 (ovarian). ChEMBL. 10714502

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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