Detailed information for compound 376709

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1787.7 | Formula: C87H101Cl2N11O26
  • H donors: 21 H acceptors: 18 LogP: 0.24 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 4
  • SMILES: OCC1O[C@@H](Oc2c3Oc4cccc(c4)[C@@H](OC4OC(C)[C@H]([C@@](C4)(C)N)O)[C@@H]4NC(=O)[C@@H](NC(=O)[C@H]5c(c3)cc2Oc2ccc(cc2Cl)[C@H](O)[C@@H](C(=O)N[C@@H](C(=O)N5)CC(=O)N)NC(=O)[C@H](CC(C)C)NC)c2ccc(c(c2)c2c([C@@H](NC4=O)C(=O)O)cc(c(c2O)CNCc2ccc(cc2)c2ccc(cc2)Cl)O)O)[C@H]([C@H]([C@@H]1O)O)OC1OC(C)[C@H]([C@@](C1)(C)N)O
  • InChi: 1S/C87H101Cl2N11O26/c1-36(2)23-52(93-7)78(111)99-67-69(105)43-18-22-56(51(89)26-43)122-58-28-45-27-57(74(58)126-85-75(72(108)71(107)59(35-101)123-85)125-62-32-87(6,92)77(110)38(4)120-62)121-47-10-8-9-44(24-47)73(124-61-31-86(5,91)76(109)37(3)119-61)68-83(116)98-66(84(117)118)49-29-55(103)50(34-94-33-39-11-13-40(14-12-39)41-15-19-46(88)20-16-41)70(106)63(49)48-25-42(17-21-54(48)102)64(80(113)100-68)97-81(114)65(45)96-79(112)53(30-60(90)104)95-82(67)115/h8-22,24-29,36-38,52-53,59,61-62,64-69,71-73,75-77,85,93-94,101-103,105-110H,23,30-35,91-92H2,1-7H3,(H2,90,104)(H,95,115)(H,96,112)(H,97,114)(H,98,116)(H,99,111)(H,100,113)(H,117,118)/t37?,38?,52-,53+,59?,61?,62?,64-,65-,66+,67-,68+,69-,71?,72-,73-,75+,76+,77+,85+,86-,87-/m1/s1
  • InChiKey: WESSIBXALCHIDZ-GXSWAKEOSA-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 ataxia telangiectasia mutated (atm)-related 0.0047 0.0454 1
Brugia malayi Cathepsin L-like precursor 0.0018 0.0015 0.0285
Entamoeba histolytica hypothetical protein 0.0083 0.0979 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0047 0.0454 0.4557
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0748 1
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0979 0.0965
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0311 0.0296
Brugia malayi Protein kinase domain containing protein 0.0019 0.004 0.0761
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0275 0.026
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0132 0.0117
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0275 0.026
Toxoplasma gondii target of rapamycin (TOR), putative 0.0035 0.0275 1
Loa Loa (eye worm) fibroinase 0.0018 0.0015 0.0285
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0168 0.0154
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0047 0.0454 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0311 0.0296
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0275 0.026
Trichomonas vaginalis conserved hypothetical protein 0.0207 0.2817 0.2806
Echinococcus granulosus cathepsin l cysteine peptidase 0.0018 0.0015 0.0333
Onchocerca volvulus 0.0019 0.004 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0047 0.0454 0.4557
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.0132 0.0117
Echinococcus multilocularis cathepsin L cysteine protease 0.0018 0.0015 0.0333
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0979 0.0965
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0038 0.0312 0.3793
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0352 0.0337
Loa Loa (eye worm) phosphatidylinositol 3 0.0047 0.0454 0.8559
Leishmania major cathepsin L-like protease 0.0067 0.0748 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0083 0.0979 0.0965
Trichomonas vaginalis PIKK family atypical protein kinase 0.0047 0.0454 0.044
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0275 0.026
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0207 0.2817 0.2806
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0531 1
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0979 0.0965
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0748 1
Trichomonas vaginalis conserved hypothetical protein 0.0207 0.2817 0.2806
Entamoeba histolytica modulator of drug activity B homolog, putative 0.0083 0.0979 1
Leishmania major hypothetical protein, conserved 0.0019 0.004 0.0345
Toxoplasma gondii kringle domain-containing protein 0.0019 0.004 0.0973
Plasmodium falciparum cysteine repeat modular protein 1 0.0019 0.004 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0083 0.0979 0.0965
Trichomonas vaginalis modulator of drug activity B, putative 0.0083 0.0979 0.0965
Giardia lamblia NADPH oxidoreductase, putative 0.0207 0.2817 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0083 0.0979 0.0965
Trichomonas vaginalis PIKK family atypical protein kinase 0.0047 0.0454 0.044
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.0132 0.0117
Brugia malayi Cathepsin L-like precursor 0.0018 0.0015 0.0285
Trichomonas vaginalis modulator of drug activity B, putative 0.0083 0.0979 0.0965
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0019 0.004 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0748 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0083 0.0979 0.0965
Schistosoma mansoni cathepsin F (C01 family) 0.0018 0.0015 0.0333
Trichomonas vaginalis conserved hypothetical protein 0.0207 0.2817 0.2806
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0022 0.0085 0.0573
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0173 0.0158
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0748 1
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0979 0.0965
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0224 0.0209
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0748 1
Trypanosoma cruzi cysteine peptidase, putative 0.0067 0.0748 1
Brugia malayi Cathepsin L-like precursor 0.0018 0.0015 0.0285
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0748 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0015 0.0285
Trypanosoma cruzi major cysteine proteinase, putative 0.0053 0.0535 0.7098
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0047 0.0454 0.8559
Brugia malayi Kringle domain containing protein 0.0019 0.004 0.0761
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0207 0.2817 0.2806
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0311 0.0296
Echinococcus granulosus tissue type plasminogen activator 0.0019 0.004 0.089
Trichomonas vaginalis conserved hypothetical protein 0.0207 0.2817 0.2806
Loa Loa (eye worm) ctsf protein 0.0018 0.0015 0.0285
Trichomonas vaginalis conserved hypothetical protein 0.0207 0.2817 0.2806
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0748 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0173 0.0158
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0018 0.0015 0.0285
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0132 0.0117
Trichomonas vaginalis conserved hypothetical protein 0.0124 0.1593 0.158
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0132 0.0117
Trichomonas vaginalis modulator of drug activity B, putative 0.0083 0.0979 0.0965
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0531 1
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0979 0.0965
Trypanosoma cruzi cruzipain precursor, putative 0.0067 0.0748 1
Giardia lamblia NADPH oxidoreductase, putative 0.0207 0.2817 1
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0285 0.5371
Trichomonas vaginalis modulator of drug activity B, putative 0.0083 0.0979 0.0965
Trichomonas vaginalis conserved hypothetical protein 0.0207 0.2817 0.2806
Schistosoma mansoni cathepsin F (C01 family) 0.0018 0.0015 0.0333
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0047 0.0454 0.5822
Brugia malayi Papain family cysteine protease containing protein 0.0018 0.0015 0.0285
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0173 0.0158
Brugia malayi Cathepsin L-like precursor 0.0018 0.0015 0.0285
Schistosoma mansoni hypothetical protein 0.0019 0.004 0.089
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0132 0.0117
Echinococcus multilocularis cysteine protease 0.0018 0.0015 0.0333
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0311 0.0296
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0979 0.0965
Trichomonas vaginalis FMN-dependent NADH-azoreductase, putative 0.0083 0.0979 0.0965
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0748 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0275 0.026
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0207 0.2817 0.2806
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0979 0.0965
Trichomonas vaginalis PIKK family atypical protein kinase 0.0031 0.0209 0.0194
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0047 0.0454 0.5822
Trichomonas vaginalis modulator of drug activity B, putative 0.0083 0.0979 0.0965
Trichomonas vaginalis modulator of drug activity B, putative 0.0083 0.0979 0.0965
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0047 0.0454 0.5993
Trichomonas vaginalis modulator of drug activity B, putative 0.0083 0.0979 0.0965
Trichomonas vaginalis conserved hypothetical protein 0.0207 0.2817 0.2806
Brugia malayi Cathepsin L-like precursor 0.0018 0.0015 0.0285
Loa Loa (eye worm) TK/ROR protein kinase 0.0019 0.004 0.0761
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0311 0.0296
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0691 1 1
Leishmania major cathepsin L-like protease 0.0067 0.0748 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0748 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0083 0.0979 0.0965
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0168 0.0154
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0047 0.0454 0.5993
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0748 1
Brugia malayi Cathepsin L-like precursor 0.0018 0.0015 0.0285
Trichomonas vaginalis modulator of drug activity B, putative 0.0083 0.0979 0.0965
Trichomonas vaginalis modulator of drug activity B, putative 0.0083 0.0979 0.0965
Leishmania major cathepsin L-like protease 0.0067 0.0748 1
Trichomonas vaginalis conserved hypothetical protein 0.0207 0.2817 0.2806
Trichomonas vaginalis conserved hypothetical protein 0.0207 0.2817 0.2806
Trypanosoma cruzi hypothetical protein, conserved 0.0019 0.004 0.0345
Trichomonas vaginalis modulator of drug activity B, putative 0.0083 0.0979 0.0965
Loa Loa (eye worm) hypothetical protein 0.0036 0.0285 0.5371
Trichomonas vaginalis conserved hypothetical protein 0.0207 0.2817 0.2806
Echinococcus granulosus cathepsin L cysteine proteinase 0.0018 0.0015 0.0333
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0275 0.026
Trichomonas vaginalis conserved hypothetical protein 0.0207 0.2817 0.2806
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.0132 0.0117
Trypanosoma cruzi cysteine peptidase, putative 0.0067 0.0748 1
Echinococcus multilocularis cysteine protease 0.0018 0.0015 0.0333
Trichomonas vaginalis PIKK family atypical protein kinase 0.0047 0.0454 0.044
Schistosoma mansoni hypothetical protein 0.0036 0.0285 0.6276
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0018 0.0015 0.0285
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0018 0.0015 0.0333
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0038 0.0312 0.4046
Echinococcus multilocularis cathepsin L cysteine protease 0.0018 0.0015 0.0333
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0275 0.026
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0047 0.0454 0.5993
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0047 0.0454 1
Trichomonas vaginalis conserved hypothetical protein 0.0207 0.2817 0.2806
Trypanosoma cruzi cysteine peptidase, putative 0.0067 0.0748 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.004 0.0761
Loa Loa (eye worm) hypothetical protein 0.0052 0.0531 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0083 0.0979 0.0965
Trichomonas vaginalis modulator of drug activity B, putative 0.0083 0.0979 0.0965
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0061 0.0662 0.8824
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0047 0.0454 0.5993
Echinococcus granulosus cathepsin l1 0.0018 0.0015 0.0333
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0979 0.0965
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0531 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0748 1
Giardia lamblia NADPH oxidoreductase, putative 0.0207 0.2817 1
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0979 0.0965
Entamoeba histolytica iron-sulfur flavoprotein, putative 0.0083 0.0979 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0018 0.0015 0.0333
Trichomonas vaginalis conserved hypothetical protein 0.0207 0.2817 0.2806
Echinococcus multilocularis tissue type plasminogen activator 0.0019 0.004 0.089
Trypanosoma cruzi target of rapamycin kinase 3 0.0038 0.0312 0.4046
Trichomonas vaginalis modulator of drug activity B, putative 0.0083 0.0979 0.0965
Trichomonas vaginalis modulator of drug activity B, putative 0.0083 0.0979 0.0965
Trichomonas vaginalis modulator of drug activity B, putative 0.0083 0.0979 0.0965
Loa Loa (eye worm) cysteine protease 0.0018 0.0015 0.0285

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.25 Antibacterial activity evaluated as minimum inhibitory concentration against 602 S. haemolyticus ChEMBL. 11882003
MIC (functional) = 0.5 Antibacterial activity evaluated as minimum inhibitory concentration against 533 S. epidermidis ChEMBL. 11882003
MIC (functional) = 1 Antibacterial activity evaluated as minimum inhibitory concentration against 568 E. faecium (GSE) ChEMBL. 11882003
MIC (functional) = 1 Antibacterial activity evaluated as minimum inhibitory concentration against 559 E. faecalis (GSE) ChEMBL. 11882003
MIC (functional) = 2 Antibacterial activity evaluated as minimum inhibitory concentration against 3797 S. aureus (GISA) ChEMBL. 11882003
MIC (functional) = 2 Antibacterial activity evaluated as minimum inhibitory concentration against 3798 S. aureus (GISA) ChEMBL. 11882003
MIC (functional) = 8 Antibacterial activity evaluated as minimum inhibitory concentration against 569 E. faecium (GRE) ChEMBL. 11882003
MIC (functional) = 16 Antibacterial activity evaluated as minimum inhibitory concentration against 560 E. faecalis (GRE) ChEMBL. 11882003

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

1 literature reference was collected for this gene.

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