Detailed information for compound 1119672

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 780.776 | Formula: C40H38F2N8O7
  • H donors: 2 H acceptors: 6 LogP: 3.1 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(Cc2cnc(nc2N)/N=C/2\C(=O)N(c3c2cc(F)cc3)CN2CCN(CC2)c2cc3c(cc2F)c(=O)c(cn3C2CC2)C(=O)O)cc(c1OC)OC
  • InChi: 1S/C40H38F2N8O7/c1-55-32-13-21(14-33(56-2)36(32)57-3)12-22-18-44-40(46-37(22)43)45-34-25-15-23(41)4-7-29(25)50(38(34)52)20-47-8-10-48(11-9-47)31-17-30-26(16-28(31)42)35(51)27(39(53)54)19-49(30)24-5-6-24/h4,7,13-19,24H,5-6,8-12,20H2,1-3H3,(H,53,54)(H2,43,44,46)/b45-34-
  • InChiKey: RREANTFLPGEWEN-MBLPBCRHSA-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
Entamoeba histolytica phosphofructokinase, putative 0.0121 0.2863 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0061 0.0721 0.1206
Loa Loa (eye worm) MBCTL1 0.0061 0.0721 0.0649
Echinococcus granulosus SAM and MBT domain containing protein 0.0053 0.0462 0.0771
Echinococcus multilocularis SAM and MBT domain containing protein 0.0053 0.0462 0.0771
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0061 0.0721 0.1206
Echinococcus multilocularis muscleblind protein 1 0.0167 0.4465 0.7461
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.021 0.5984 1
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0121 0.2863 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0061 0.0721 0.1206
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0104 0.2255 0.5
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0061 0.0721 0.1206
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0053 0.0462 0.0462
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0113 0.2582 0.5
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0113 0.2582 1
Brugia malayi 6-phosphofructokinase 0.0121 0.2863 0.6413
Trichomonas vaginalis phosphofructokinase, putative 0.0121 0.2863 1
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.0104 0.2255 0.678
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0974 0.0974
Entamoeba histolytica phosphofructokinase, putative 0.0121 0.2863 1
Brugia malayi glucose-6-phosphate dehydrogenase 0.0104 0.2255 0.505
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0068 0.0981 0.0045
Schistosoma mansoni 6-phosphofructokinase 0.0121 0.2863 0.2863
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.0974 0.1628
Trichomonas vaginalis phosphofructokinase, putative 0.0121 0.2863 1
Trichomonas vaginalis phosphofructokinase, putative 0.0121 0.2863 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.4465 1
Echinococcus multilocularis 6 phosphofructokinase 0.0121 0.2863 0.4784
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0121 0.2863 1
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0974 0.0974
Schistosoma mansoni sex comb on midleg homolog 0.0053 0.0462 0.0462
Brugia malayi mbt repeat family protein 0.0053 0.0462 0.1034
Echinococcus granulosus muscleblind protein 0.0167 0.4465 0.7461
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0104 0.2255 0.678
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0121 0.2863 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.0721 0.0649
Loa Loa (eye worm) 6-phosphofructokinase 0.0121 0.2863 0.5999
Leishmania major ATP-dependent phosphofructokinase 0.0121 0.2863 1
Echinococcus multilocularis polycomb protein SCMH1 0.0053 0.0462 0.0771
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.0113 0.2582 0.5
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0121 0.2863 1
Entamoeba histolytica phosphofructokinase, putative 0.0121 0.2863 1
Schistosoma mansoni 6-phosphofructokinase 0.0121 0.2863 0.2863
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0061 0.0721 0.1616
Loa Loa (eye worm) 6-phosphofructokinase 0.0121 0.2863 0.5999
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0121 0.2863 0.5
Schistosoma mansoni sex comb on midleg homolog 0.0053 0.0462 0.0462
Brugia malayi mbt repeat family protein 0.0053 0.0462 0.1034
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0104 0.2255 0.3768
Onchocerca volvulus 0.0053 0.0462 0.5
Brugia malayi 6-phosphofructokinase 0.0121 0.2863 0.6413
Brugia malayi Muscleblind-like protein 0.0167 0.4465 1
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0068 0.0981 0.0038
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0113 0.2582 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.021 0.5984 1
Trichomonas vaginalis phosphofructokinase, putative 0.0121 0.2863 1
Mycobacterium ulcerans 6-phosphofructokinase 0.0121 0.2863 1
Loa Loa (eye worm) phosphofructokinase 0.0121 0.2863 0.5999
Loa Loa (eye worm) hypothetical protein 0.0167 0.4465 1
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0104 0.2255 0.2255
Echinococcus granulosus polycomb protein SCMH1 0.0053 0.0462 0.0771
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0053 0.0462 0.5
Brugia malayi phosphofructokinase 0.0121 0.2863 0.6413
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0104 0.2255 0.448
Echinococcus multilocularis muscleblind protein 0.0167 0.4465 0.7461
Echinococcus granulosus 6 phosphofructokinase 0.0121 0.2863 0.4784
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0104 0.2255 0.3768
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.0974 0.1628
Schistosoma mansoni myelin transcription factor 1 myt1 0.0061 0.0721 0.0721

Activities

No activities found for this compound.

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

No literature references available for this target.

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