Detailed information for compound 1567218

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 711.026 | Formula: C33H36Cl3F2N5O4
  • H donors: 2 H acceptors: 3 LogP: 6.1 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: FC(CNCCc1ccc(c(c1)CN(C(=O)[C@H]1CNCC(=O)N1c1ccc(nc1)OCCOc1c(Cl)cc(cc1Cl)C)C1CC1)Cl)F
  • InChi: 1S/C33H36Cl3F2N5O4/c1-20-12-26(35)32(27(36)13-20)47-11-10-46-30-7-5-24(15-41-30)43-28(16-40-18-31(43)44)33(45)42(23-3-4-23)19-22-14-21(2-6-25(22)34)8-9-39-17-29(37)38/h2,5-7,12-15,23,28-29,39-40H,3-4,8-11,16-19H2,1H3/t28-/m1/s1
  • InChiKey: HPJMPIDAOUPQKP-MUUNZHRXSA-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
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1017 1 1
Entamoeba histolytica fatty acid elongase, putative 0.0132 0.0875 0.2019
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0752 0.7275 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0287 0.2475 1
Loa Loa (eye worm) hypothetical protein 0.0353 0.3159 0.4219
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1017 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0752 0.7275 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0287 0.2475 1
Entamoeba histolytica fatty acid elongase, putative 0.0132 0.0875 0.2019
Brugia malayi Pre-SET motif family protein 0.0204 0.1622 0.2061
Loa Loa (eye worm) hypothetical protein 0.0353 0.3159 0.4219
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.014 0.096 0.5
Echinococcus multilocularis carbonic anhydrase II 0.0752 0.7275 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0353 0.3159 0.4219
Onchocerca volvulus 0.0233 0.1914 1
Entamoeba histolytica fatty acid elongase, putative 0.0132 0.0875 0.2019
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.1017 1 1
Entamoeba histolytica fatty acid elongase, putative 0.0132 0.0875 0.2019
Echinococcus multilocularis geminin 0.0166 0.1231 0.151
Schistosoma mansoni carbonic anhydrase-related 0.0353 0.3159 0.4343
Echinococcus multilocularis carbonic anhydrase 0.0353 0.3159 0.4219
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0155 0.0214
Brugia malayi serine/threonine-protein kinase plk-2 0.0093 0.0471 0.0443
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0093 0.0471 0.0443
Echinococcus granulosus carbonic anhydrase II 0.0752 0.7275 1
Schistosoma mansoni microtubule-associated protein tau 0.0678 0.6506 0.8944
Toxoplasma gondii hypothetical protein 0.0353 0.3159 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0155 0.0214
Trichomonas vaginalis set domain proteins, putative 0.0233 0.1914 0.72
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0752 0.7275 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.1017 1 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0353 0.3159 0.4219
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0287 0.2475 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0752 0.7275 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.1017 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0287 0.2475 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0353 0.3159 0.4219
Echinococcus multilocularis carbonic anhydrase 0.0353 0.3159 0.4219
Echinococcus granulosus microtubule associated protein 2 0.0678 0.6506 0.892
Echinococcus granulosus carbonic anhydrase 0.0353 0.3159 0.4219
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0155 0.0214
Entamoeba histolytica fatty acid elongase, putative 0.0132 0.0875 0.2019
Schistosoma mansoni carbonic anhydrase-related 0.0353 0.3159 0.4343
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0353 0.3159 0.4219
Echinococcus multilocularis microtubule associated protein 2 0.0678 0.6506 0.892
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.1622 0.2061
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0287 0.2475 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0353 0.3159 0.4219
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0752 0.7275 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0353 0.3159 0.4219
Loa Loa (eye worm) carbonic anhydrase 3 0.0752 0.7275 1
Treponema pallidum fructose-bisphosphate aldolase 0.0287 0.2475 0.5
Schistosoma mansoni hypothetical protein 0.0166 0.1231 0.1692
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0752 0.7275 1
Echinococcus granulosus carbonic anhydrase 0.0353 0.3159 0.4219
Loa Loa (eye worm) hypothetical protein 0.0353 0.3159 0.4219
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.0471 0.0647
Schistosoma mansoni hypothetical protein 0.0353 0.3159 0.4343
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0155 0.0214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0287 0.2475 1
Echinococcus granulosus carbonic anhydrase 0.0353 0.3159 0.4219
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0752 0.7275 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0155 0.0214
Schistosoma mansoni carbonic anhydrase-related 0.0353 0.3159 0.4343
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.1017 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0287 0.2475 1
Echinococcus granulosus geminin 0.0166 0.1231 0.151
Schistosoma mansoni carbonic anhydrase 0.0353 0.3159 0.4343
Leishmania major carbonic anhydrase-like protein 0.0752 0.7275 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0093 0.0471 0.0443
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0093 0.0471 0.0443
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.1017 1 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0287 0.2475 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0287 0.2475 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0287 0.2475 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0287 0.2475 1
Schistosoma mansoni hypothetical protein 0.0166 0.1231 0.1692
Echinococcus multilocularis carbonic anhydrase 0.0353 0.3159 0.4219
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0752 0.7275 1

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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