Detailed information for compound 820785

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 529.691 | Formula: C28H39N3O5S
  • H donors: 1 H acceptors: 2 LogP: 3.58 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(CN([C@@H]2CCCCNC2=O)C(=O)Cc2cscc2)cc(c1OCCC1CCCN1C)OC
  • InChi: 1S/C28H39N3O5S/c1-30-12-6-7-22(30)9-13-36-27-24(34-2)15-21(16-25(27)35-3)18-31(23-8-4-5-11-29-28(23)33)26(32)17-20-10-14-37-19-20/h10,14-16,19,22-23H,4-9,11-13,17-18H2,1-3H3,(H,29,33)/t22?,23-/m0/s1
  • InChiKey: UEWYCQLYADIHDF-WCSIJFPASA-N  


Substructure search Similarity search

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 Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0455 0.0839
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.002 0.0051
Schistosoma mansoni tar DNA-binding protein 0.007 0.0696 0.1284
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0153 0.1633 0.4117
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0437 0.4837 0.8288
Toxoplasma gondii exonuclease III APE 0.0039 0.0347 0.0645
Onchocerca volvulus 0.0031 0.0259 0.0043
Schistosoma mansoni hypothetical protein 0.005 0.0468 0.0863
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.005 0.0468 0.118
Entamoeba histolytica protein tyrosine phosphatase, putative 0.052 0.5764 0.5616
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.052 0.5764 0.5611
Echinococcus granulosus GPCR family 2 0.005 0.0468 0.118
Trichomonas vaginalis glycoside hydrolase, putative 0.0824 0.92 0.9171
Brugia malayi Latrophilin receptor protein 2 0.005 0.0468 0.0782
Echinococcus granulosus tar DNA binding protein 0.007 0.0696 0.1756
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0153 0.1633 0.1332
Echinococcus multilocularis tar DNA binding protein 0.007 0.0696 0.1756
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0039 0.0347 0.001
Echinococcus multilocularis cpg binding protein 0.0031 0.0254 0.064
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.052 0.5764 1
Brugia malayi Pre-SET motif family protein 0.0215 0.2325 0.4015
Schistosoma mansoni hypothetical protein 0.005 0.0468 0.0863
Schistosoma mansoni ap endonuclease 0.0039 0.0347 0.064
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.0347 0.0645
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0895 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0259 0.0477
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0455 0.0839
Brugia malayi hypothetical protein 0.0038 0.0338 0.0556
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0235 0.0374
Trichomonas vaginalis set domain proteins, putative 0.0244 0.2659 0.2394
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0455 0.1148
Schistosoma mansoni tar DNA-binding protein 0.007 0.0696 0.1284
Trichomonas vaginalis conserved hypothetical protein 0.0516 0.5725 0.5571
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0153 0.1633 0.4117
Schistosoma mansoni tar DNA-binding protein 0.007 0.0696 0.1284
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0215 0.2325 0.4013
Brugia malayi TAR-binding protein 0.007 0.0696 0.118
Schistosoma mansoni cpg binding protein 0.0029 0.0235 0.0433
Schistosoma mansoni hypothetical protein 0.005 0.0468 0.0863
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0455 0.0758
Loa Loa (eye worm) TAR-binding protein 0.007 0.0696 0.1178
Loa Loa (eye worm) hypothetical protein 0.005 0.0468 0.078
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0895 1 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.052 0.5764 0.5611
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.005 0.0468 0.118
Brugia malayi Calcitonin receptor-like protein seb-1 0.0158 0.1684 0.2898
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.002 0.0051
Loa Loa (eye worm) hypothetical protein 0.0031 0.0259 0.0415
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0455 0.076
Echinococcus granulosus geminin 0.036 0.3966 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.007 0.0696 0.1178
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0153 0.1633 0.3009
Brugia malayi latrophilin 2 splice variant baaae 0.0108 0.1121 0.1919
Schistosoma mansoni beta-mannosidase 0.0167 0.1793 0.3304
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0153 0.1633 0.2807
Schistosoma mansoni hypothetical protein 0.0108 0.1121 0.2066
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0158 0.1684 0.2898
Schistosoma mansoni ap endonuclease 0.0039 0.0347 0.064
Schistosoma mansoni cpg binding protein 0.0031 0.0254 0.0468
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.052 0.5764 0.5611
Schistosoma mansoni hypothetical protein 0.049 0.5426 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0455 0.0839
Loa Loa (eye worm) latrophilin receptor protein 2 0.005 0.0468 0.078
Entamoeba histolytica beta-galactosidase, putative 0.0349 0.3837 0.3622
Brugia malayi Pre-SET motif family protein 0.0031 0.0259 0.0418
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0259 0.0652
Loa Loa (eye worm) hypothetical protein 0.0108 0.1121 0.1917
Schistosoma mansoni tar DNA-binding protein 0.007 0.0696 0.1284
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0239 0.0602
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0455 0.1148
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0039 0.0347 0.0876
Loa Loa (eye worm) RNA binding protein 0.007 0.0696 0.1178
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0437 0.4837 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0039 0.0347 0.5
Brugia malayi Glycosyl hydrolases family 2, sugar binding domain containing protein 0.0181 0.195 0.3361
Schistosoma mansoni tar DNA-binding protein 0.007 0.0696 0.1284
Echinococcus multilocularis GPCR, family 2 0.005 0.0468 0.118
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0338 0.0623
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0153 0.1633 1
Brugia malayi RNA binding protein 0.007 0.0696 0.118
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0259 0.0652
Schistosoma mansoni hypothetical protein 0.0038 0.0338 0.0623
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0455 0.1148
Schistosoma mansoni hypothetical protein 0.036 0.3966 0.7309
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0895 1 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0259 0.0477
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0259 0.0652
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0259 0.0477
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0153 0.1633 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0338 0.0852
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0153 0.1633 0.2807
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0153 0.1633 1
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0153 0.1633 0.2809
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0153 0.1633 1
Brugia malayi Beta-glucuronidase precursor 0.0167 0.1793 0.3088
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.052 0.5764 0.5611
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.052 0.5764 0.5611
Loa Loa (eye worm) beta-glucuronidase 0.0167 0.1793 0.3086
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0153 0.1633 1
Treponema pallidum fructose-bisphosphate aldolase 0.0895 1 1
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0153 0.1633 0.134
Onchocerca volvulus 0.052 0.5764 1
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.052 0.5764 0.5611
Loa Loa (eye worm) glycosyl hydrolase family 2 0.0181 0.195 0.336
Brugia malayi CXXC zinc finger family protein 0.0029 0.0235 0.0376
Onchocerca volvulus 0.0244 0.2659 0.4383
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0153 0.1633 0.2809
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.005 0.0468 0.0782
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.052 0.5764 0.5611
Loa Loa (eye worm) hypothetical protein 0.0158 0.1684 0.2896
Brugia malayi RNA recognition motif domain containing protein 0.007 0.0696 0.118
Echinococcus granulosus cpg binding protein 0.0031 0.0254 0.064
Trichomonas vaginalis beta-galactosidase, putative 0.0516 0.5725 0.5571
Giardia lamblia Fructose-bisphosphate aldolase 0.0895 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0259 0.0477
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.052 0.5764 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.052 0.5764 0.5616
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0158 0.1684 0.2896
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.005 0.0468 0.118
Brugia malayi exodeoxyribonuclease III family protein 0.0039 0.0347 0.0572
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0338 0.0852
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0895 1 1
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0153 0.1633 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0895 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0895 1 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0039 0.0347 0.057
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0895 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0455 0.1148
Schistosoma mansoni cpg binding protein 0.0031 0.0254 0.0468
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0039 0.0347 0.0876
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.052 0.5764 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0056 0.0542 0.2065
Trichomonas vaginalis beta-mannosidase, putative 0.0167 0.1793 0.1497
Schistosoma mansoni hypothetical protein 0.036 0.3966 0.7309
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0895 1 1
Schistosoma mansoni hypothetical protein 0.005 0.0468 0.0863
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0153 0.1633 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0437 0.4837 0.8288
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.0617 0.1137
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0153 0.1633 0.1332
Brugia malayi manba-prov protein 0.0167 0.1793 0.3088
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0895 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.005 0.0468 0.118
Echinococcus multilocularis geminin 0.036 0.3966 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.052 0.5764 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.
 
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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