Detailed information for compound 1000790

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 924.061 | Formula: C47H59F2N5O10S
  • H donors: 3 H acceptors: 6 LogP: 4.91 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)[C@@]1(C[C@@H]2CN(CCc3c1[nH]c1c3cc(cc1)NS(=O)(=O)C)C[C@@H](C2)C(F)(F)C)c1cc2c(cc1OC)N([C@@H]1[C@@]32CCN2[C@H]3[C@@]([C@H]([C@]1(O)C(=O)OC)OC(=O)C)(CC)C=CC2)C
  • InChi: 1S/C47H59F2N5O10S/c1-9-44-14-10-16-54-18-15-45(38(44)54)32-21-33(36(61-5)22-35(32)52(4)39(45)47(58,42(57)63-7)40(44)64-26(2)55)46(41(56)62-6)23-27-19-28(43(3,48)49)25-53(24-27)17-13-30-31-20-29(51-65(8,59)60)11-12-34(31)50-37(30)46/h10-12,14,20-22,27-28,38-40,50-51,58H,9,13,15-19,23-25H2,1-8H3/t27-,28-,38+,39-,40-,44-,45-,46+,47+/m1/s1
  • InChiKey: QFSTWCBSIPCQBD-UNWVXJCSSA-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
Loa Loa (eye worm) carbonic anhydrase 3 0.0409 0.1745 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0221 0.0794 0.3624
Chlamydia trachomatis sulfate transporter 0.0065 0 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0409 0.1745 1
Mycobacterium ulcerans 6-phosphofructokinase 0.0115 0.0254 0.0254
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0409 0.1745 1
Entamoeba histolytica phosphofructokinase, putative 0.0115 0.0254 1
Echinococcus granulosus carbonic anhydrase II 0.0409 0.1745 1
Loa Loa (eye worm) hypothetical protein 0.0221 0.0794 0.3624
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1937 0.9502 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0221 0.0794 0.3624
Schistosoma mansoni 6-phosphofructokinase 0.0115 0.0254 0.0537
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.047 0.2055 0.1948
Leishmania major carbonic anhydrase-like protein 0.0409 0.1745 1
Schistosoma mansoni carbonic anhydrase 0.0221 0.0794 0.3966
Echinococcus multilocularis carbonic anhydrase 0.0221 0.0794 0.3624
Echinococcus multilocularis carbonic anhydrase 0.0221 0.0794 0.3624
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0115 0.0254 0.0449
Mycobacterium ulcerans carbonic anhydrase 0.0098 0.0169 0.0169
Onchocerca volvulus Putative sulfate transporter 0.0407 0.1735 0.5
Echinococcus multilocularis carbonic anhydrase 0.0221 0.0794 0.3624
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0409 0.1745 1
Plasmodium vivax sulfate transporter, putative 0.0065 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0221 0.0794 0.3624
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0409 0.1745 1
Schistosoma mansoni 6-phosphofructokinase 0.0115 0.0254 0.0537
Echinococcus granulosus carbonic anhydrase 0.0221 0.0794 0.3624
Schistosoma mansoni carbonic anhydrase-related 0.0221 0.0794 0.3966
Schistosoma mansoni carbonic anhydrase-related 0.0221 0.0794 0.3966
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0115 0.0254 0.1455
Toxoplasma gondii hypothetical protein 0.0221 0.0794 1
Echinococcus granulosus carbonic anhydrase 0.0221 0.0794 0.3624
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0409 0.1745 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0221 0.0794 0.3624
Trypanosoma brucei carbonic anhydrase-like protein 0.0409 0.1745 1
Schistosoma mansoni hypothetical protein 0.0221 0.0794 0.3966
Schistosoma mansoni carbonic anhydrase-related 0.0221 0.0794 0.3966
Entamoeba histolytica phosphofructokinase, putative 0.0115 0.0254 1
Echinococcus multilocularis carbonic anhydrase II 0.0409 0.1745 1
Trichomonas vaginalis conserved hypothetical protein 0.2036 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0221 0.0794 0.3624
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0221 0.0794 0.3624
Entamoeba histolytica phosphofructokinase, putative 0.0115 0.0254 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0409 0.1745 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0221 0.0794 0.3624
Trichomonas vaginalis conserved hypothetical protein 0.2036 1 1
Leishmania major ATP-dependent phosphofructokinase 0.0115 0.0254 0.0537
Mycobacterium leprae Probable transmembrane transport protein 0.047 0.2055 1
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0115 0.0254 0.5
Plasmodium falciparum carbonic anhydrase 0.0221 0.0794 1
Echinococcus granulosus carbonic anhydrase 0.0221 0.0794 0.3624
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0568 0.2553 0.2486
Loa Loa (eye worm) hypothetical protein 0.0221 0.0794 0.3624
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0115 0.0254 0.1455
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0409 0.1745 1
Onchocerca volvulus 0.0407 0.1735 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.32 uM Cytotoxicity against human A549 cells by SRB assay ChEMBL. 18653334

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18653334

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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