Detailed information for compound 1865000

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1432.24 | Formula: C55H85NO42
  • H donors: 25 H acceptors: 25 LogP: -15.38 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 4
  • SMILES: OCC1OC2OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC1C(C2O)O)C(O)C5O)NC(=O)COc1ccc(cc1)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)C(O)C4O)CO)C(O)C3O)CO
  • InChi: 1S/C55H85NO42/c57-5-15-23(65)24(66)32(74)48(84-15)83-14-3-1-13(2-4-14)82-12-22(64)56-47-46-31(73)39(81)55(98-47)96-45-21(11-63)89-53(37(79)29(45)71)94-43-19(9-61)87-51(35(77)27(43)69)92-41-17(7-59)85-49(33(75)25(41)67)91-40-16(6-58)86-50(34(76)26(40)68)93-42-18(8-60)88-52(36(78)28(42)70)95-44-20(10-62)90-54(97-46)38(80)30(44)72/h1-4,15-21,23-55,57-63,65-81H,5-12H2,(H,56,64)/t15-,16?,17?,18?,19?,20?,21?,23+,24-,25?,26?,27?,28?,29?,30?,31?,32-,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48+,49?,50?,51?,52?,53?,54?,55?/m0/s1
  • InChiKey: CWZBFRDKWNLOJF-OWLRVXLOSA-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
Trypanosoma cruzi hypothetical protein, conserved 0.0032 0.0007 0.0007
Loa Loa (eye worm) hypothetical protein 0.1437 0.8591 0.8598
Schistosoma mansoni hypothetical protein 0.0248 0.1328 0.1328
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0229 0.1213 0.1214
Schistosoma mansoni fk506 binding protein 0.0229 0.1213 0.1213
Brugia malayi Pre-SET motif family protein 0.0052 0.0129 0.0129
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0115 0.0513 0.0513
Loa Loa (eye worm) FKBP5 protein 0.1666 0.9992 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0032 0.0008 0.0008
Leishmania major alpha glucosidase II subunit, putative 0.0032 0.0007 0.0007
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.0229 0.1213 0.1214
Trichomonas vaginalis conserved hypothetical protein 0.0229 0.1213 0.1214
Brugia malayi MH1 domain containing protein 0.0037 0.0036 0.0036
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0032 0.0007 0.0057
Loa Loa (eye worm) hypothetical protein 0.0248 0.1328 0.1329
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0052 0.0129 0.0129
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1666 0.9992 1
Brugia malayi MH2 domain containing protein 0.0037 0.0036 0.0036
Schistosoma mansoni microtubule-associated protein tau 0.0638 0.3711 0.3711
Schistosoma mansoni smad1 5 8 and 0.0037 0.0036 0.0036
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0231 0.1221 0.1221
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0197 0.1015 0.8371
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.1666 0.9992 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.1667 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0032 0.0007 0.0007
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0115 0.0513 0.0513
Loa Loa (eye worm) MH2 domain-containing protein 0.0037 0.0036 0.0036
Schistosoma mansoni hypothetical protein 0.0032 0.0008 0.0008
Trichomonas vaginalis fk506-binding protein, putative 0.1666 0.9992 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0032 0.0007 0.0007
Trypanosoma brucei glucosidase, putative 0.0032 0.0007 0.0007
Trichomonas vaginalis fk506-binding protein, putative 0.0229 0.1213 0.1214
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0229 0.1213 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0037 0.0036 0.0036
Trichomonas vaginalis immunophilin, putative 0.1666 0.9992 1
Echinococcus multilocularis 0.0229 0.1213 0.1213
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0229 0.1213 0.5
Schistosoma mansoni alpha-glucosidase 0.0124 0.0569 0.0569
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.0229 0.1213 0.1214
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.1666 0.9992 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0052 0.0129 0.1064
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0229 0.1213 0.1214
Schistosoma mansoni smad1 5 8 and 0.0037 0.0036 0.0036
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1666 0.9992 1
Schistosoma mansoni hypothetical protein 0.0115 0.0513 0.0513
Trypanosoma cruzi hypothetical protein, conserved 0.0032 0.0007 0.0007
Loa Loa (eye worm) hypothetical protein 0.0115 0.0513 0.0514
Onchocerca volvulus 0.018 0.0909 0.3902
Loa Loa (eye worm) MH2 domain-containing protein 0.054 0.3108 0.3111
Schistosoma mansoni hypothetical protein 0.0229 0.1213 0.1213
Brugia malayi Pre-SET motif family protein 0.0362 0.2024 0.2026
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.1666 0.9992 0.9992
Brugia malayi Calcitonin receptor-like protein seb-1 0.0363 0.203 0.2031
Plasmodium vivax SET domain protein, putative 0.0052 0.0129 0.0129
Loa Loa (eye worm) hypothetical protein 0.0229 0.1213 0.1214
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0052 0.0129 0.0129
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0362 0.2024 0.2026
Echinococcus multilocularis GPCR, family 2 0.0115 0.0513 0.0513
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.1666 0.9992 1
Echinococcus multilocularis fk506 binding protein 0.1666 0.9992 0.9992
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1666 0.9992 1
Entamoeba histolytica hypothetical protein 0.0032 0.0008 0.0001
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1666 0.9992 1
Schistosoma mansoni immunophilin 0.1667 1 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0229 0.1213 0.1207
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0229 0.1213 1
Trichomonas vaginalis conserved hypothetical protein 0.0229 0.1213 0.1214
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.005 0.0117 0.0117
Loa Loa (eye worm) MH1 domain-containing protein 0.0037 0.0036 0.0036
Echinococcus multilocularis neutral alpha glucosidase AB 0.0032 0.0007 0.0007
Plasmodium vivax peptidyl-prolyl cis-trans isomerase, putative 0.0229 0.1213 0.1214
Trichomonas vaginalis set domain proteins, putative 0.0412 0.233 0.2332
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.1666 0.9992 1
Entamoeba histolytica hypothetical protein 0.0032 0.0008 0.0001
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0229 0.1213 0.1213
Brugia malayi Glycosyl hydrolases family 31 protein 0.0144 0.0691 0.0692
Trichomonas vaginalis alpha-glucosidase, putative 0.0032 0.0007 0.0007
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1666 0.9992 1
Schistosoma mansoni transcription factor LCR-F1 0.0032 0.0008 0.0008
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0032 0.0007 0.0007
Trichomonas vaginalis maltase-glucoamylase, putative 0.0032 0.0007 0.0007
Schistosoma mansoni hypothetical protein 0.0115 0.0513 0.0513
Echinococcus granulosus smad 0.0037 0.0036 0.0036
Leishmania major fk506-binding protein 1-like protein 0.1666 0.9992 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0144 0.0691 0.0691
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.0229 0.1213 0.1214
Echinococcus granulosus microtubule associated protein 2 0.0638 0.3711 0.3711
Schistosoma mansoni immunophilin 0.1667 1 1
Schistosoma mansoni alpha glucosidase 0.0032 0.0007 0.0007
Leishmania major peptidylprolyl isomerase-like protein 0.1666 0.9992 1
Trichomonas vaginalis fk506 binding protein, putative 0.0229 0.1213 0.1214
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0032 0.0008 0.0008
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0032 0.0007 0.0007
Schistosoma mansoni cellular tumor antigen P53 0.018 0.0909 0.0909
Brugia malayi latrophilin 2 splice variant baaae 0.0248 0.1328 0.1329
Onchocerca volvulus 0.0412 0.233 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.1666 0.9992 0.9992
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0363 0.203 0.2031
Echinococcus granulosus histone lysine methyltransferase setb 0.0052 0.0129 0.0129
Brugia malayi hypothetical protein 0.0032 0.0008 0.0008
Schistosoma mansoni hypothetical protein 0.0115 0.0513 0.0513
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0229 0.1213 0.1214
Schistosoma mansoni immunophilin 0.1438 0.8599 0.8599
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0229 0.1213 0.1214
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.1667 1 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0037 0.0036 0.0036
Echinococcus multilocularis Smad4 0.0037 0.0036 0.0036
Echinococcus granulosus tumor protein p63 0.1227 0.731 0.731
Schistosoma mansoni hypothetical protein 0.0115 0.0513 0.0513
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0052 0.0129 0.0129
Echinococcus granulosus TGF beta signal transducer SmadC 0.0037 0.0036 0.0036
Loa Loa (eye worm) hypothetical protein 0.0052 0.0129 0.0129
Loa Loa (eye worm) transcription factor SMAD2 0.054 0.3108 0.3111
Entamoeba histolytica hypothetical protein 0.0032 0.0008 0.0001
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative 0.0229 0.1213 0.1214
Trichomonas vaginalis alpha-glucosidase, putative 0.0032 0.0007 0.0007
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1666 0.9992 1
Echinococcus granulosus GPCR family 2 0.0115 0.0513 0.0513
Loa Loa (eye worm) hypothetical protein 0.018 0.0909 0.091
Trichomonas vaginalis fk506-binding protein, putative 0.0229 0.1213 0.1214
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0229 0.1213 0.1214
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1666 0.9992 1
Trypanosoma brucei FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0229 0.1213 0.1214
Onchocerca volvulus 0.0229 0.1213 0.5204
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0229 0.1213 1
Trypanosoma cruzi FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0229 0.1213 0.1214
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative 0.0229 0.1213 0.1214
Trypanosoma brucei hypothetical protein, conserved 0.0229 0.1213 0.1214
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0229 0.1213 0.1207
Brugia malayi Latrophilin receptor protein 2 0.0115 0.0513 0.0514
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0052 0.0129 0.0129
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0229 0.1213 0.1214
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0115 0.0513 0.0514
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0229 0.1213 1
Onchocerca volvulus 0.0229 0.1213 0.5204
Brugia malayi MH2 domain containing protein 0.054 0.3108 0.3111
Brugia malayi MH1 domain containing protein 0.0037 0.0036 0.0036
Echinococcus multilocularis lysosomal alpha glucosidase 0.0144 0.0691 0.0691
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.1438 0.8599 0.8599
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.1666 0.9992 1
Schistosoma mansoni Smad4 0.0037 0.0036 0.0036
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0144 0.0691 0.0692
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0032 0.0007 0.0007
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative 0.0229 0.1213 0.1214
Brugia malayi MH2 domain containing protein 0.0037 0.0036 0.0036
Onchocerca volvulus 0.0052 0.0129 0.0554
Echinococcus granulosus mothers against decapentaplegic 5 0.0037 0.0036 0.0036
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0229 0.1213 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0363 0.203 0.2031
Echinococcus granulosus Smad4 0.0037 0.0036 0.0036
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.1666 0.9992 1
Schistosoma mansoni smad1 5 8 and 0.0037 0.0036 0.0036
Echinococcus granulosus neutral alpha glucosidase AB 0.0032 0.0007 0.0007
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.1666 0.9992 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.1666 0.9992 1
Echinococcus granulosus FK506 binding protein 2 0.0229 0.1213 0.1213
Mycobacterium ulcerans hypothetical protein 0.0229 0.1213 0.1214
Onchocerca volvulus 0.0083 0.0321 0.1376
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0037 0.0036 0.0036
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.1438 0.8599 0.8599
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0229 0.1213 0.5
Brugia malayi Smad1 0.0037 0.0036 0.0036
Trypanosoma cruzi FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0229 0.1213 0.1214
Trichomonas vaginalis alpha-glucosidase, putative 0.0032 0.0007 0.0007
Echinococcus multilocularis smad 0.0037 0.0036 0.0036
Trichomonas vaginalis alpha-glucosidase, putative 0.0032 0.0007 0.0007
Trichomonas vaginalis sucrase-isomaltase, putative 0.0032 0.0007 0.0007
Loa Loa (eye worm) latrophilin receptor protein 2 0.0115 0.0513 0.0514
Echinococcus granulosus lysosomal alpha glucosidase 0.0144 0.0691 0.0691
Loa Loa (eye worm) Smad1 0.0037 0.0036 0.0036
Entamoeba histolytica hypothetical protein 0.0032 0.0008 0.0001
Loa Loa (eye worm) hypothetical protein 0.0363 0.203 0.2031
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0052 0.0129 0.0129
Echinococcus multilocularis tumor protein p63 0.1227 0.731 0.731
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0052 0.0129 0.0129
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0229 0.1213 1
Schistosoma mansoni smad 0.0037 0.0036 0.0036
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0115 0.0513 0.0513
Schistosoma mansoni alpha-glucosidase 0.0124 0.0569 0.0569
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0115 0.0513 0.0513
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0229 0.1213 0.1214
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0229 0.1213 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0638 0.3711 0.3711
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.1666 0.9992 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.1667 1 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.1666 0.9992 1
Trypanosoma cruzi macrophage infectivity potentiator, precursor, putative 0.0229 0.1213 0.1214

Activities

Activity type Activity value Assay description Source Reference
K ass (binding) = 18 10E3*1/M*1/s Association rate constant for doxorubicin binding to endo-beta-N-acetylglucosaminidase of Mucor hiemalis by SPR biosensor ChEMBL. 15686902
K diss (binding) = 0.34 10E-2*1/s Dissociation rate constant for doxorubicin binding to endo-beta-N-acetylglucosaminidase of Mucor hiemalis by SPR biosensor ChEMBL. 15686902
Ka (binding) = 5300 10E3*1/M Association constant for doxorubicin binding to endo-beta-N-acetylglucosaminidase of Mucor hiemalis by SPR biosensor ChEMBL. 15686902

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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