Detailed information for compound 406061

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1533.65 | Formula: C76H108O32
  • H donors: 16 H acceptors: 19 LogP: 2.23 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 4
  • SMILES: OCC1O[C@@H](O[C@@H]2[C@@H](OC([C@H](C2O[C@@H]2OC(CO)[C@@H](C([C@@H]2OC2O[C@@H](C)C([C@@H](C2OC2O[C@@H](C)[C@@H](C([C@@H]2O)O)O)O)O)O)O)O)C(=O)O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC[C@]34[C@@]2(C)C[C@H]([C@@]2(C4CC(C)(C)[C@H]([C@@H]2OC(=O)/C=C\c2ccccc2)OC(=O)c2ccccc2)[C@H](O3)O)O)C)C)[C@H](C([C@@H]1O)O)O
  • InChi: 1S/C76H108O32/c1-32-44(81)48(85)52(89)64(96-32)104-57-50(87)45(82)33(2)97-66(57)105-58-51(88)47(84)37(31-78)99-67(58)102-55-54(91)56(62(92)93)103-68(59(55)106-65-53(90)49(86)46(83)36(30-77)98-65)100-42-24-25-72(7)38(71(42,5)6)22-26-73(8)39(72)23-27-75-40-28-70(3,4)60(107-63(94)35-18-14-11-15-19-35)61(101-43(80)21-20-34-16-12-10-13-17-34)76(40,69(95)108-75)41(79)29-74(73,75)9/h10-21,32-33,36-42,44-61,64-69,77-79,81-91,95H,22-31H2,1-9H3,(H,92,93)/b21-20-/t32-,33-,36?,37?,38?,39?,40?,41+,42-,44-,45?,46+,47-,48?,49?,50-,51?,52-,53-,54-,55?,56?,57?,58-,59-,60-,61-,64?,65-,66?,67-,68+,69-,72-,73+,74-,75-,76+/m0/s1
  • InChiKey: AFPMUEHLKHIPFM-NTFZBYNHSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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) hypothetical protein 0.0458 0.0189 0.1003
Echinococcus granulosus integrin beta 2 0.0274 0.0047 0.0047
Schistosoma mansoni hypothetical protein 0.0245 0.0025 0.0059
Brugia malayi hypothetical protein 0.0245 0.0025 0.0133
Brugia malayi von Willebrand factor type A domain containing protein 0.0245 0.0025 0.0133
Entamoeba histolytica hypothetical protein 0.0245 0.0025 0.5
Brugia malayi von Willebrand factor type A domain containing protein 0.0245 0.0025 0.0133
Loa Loa (eye worm) hypothetical protein 0.0245 0.0025 0.0133
Loa Loa (eye worm) integrin alpha pat-2 0.0278 0.005 0.0267
Onchocerca volvulus 0.0245 0.0025 0.009
Giardia lamblia High cysteine protein 0.0213 0 0.5
Brugia malayi von Willebrand factor type A domain containing protein 0.0245 0.0025 0.0133
Toxoplasma gondii kringle domain-containing protein 0.0427 0.0165 1
Loa Loa (eye worm) hypothetical protein 0.2658 0.1883 1
Loa Loa (eye worm) hypothetical protein 0.0245 0.0025 0.0133
Entamoeba histolytica hypothetical protein, conserved 0.0245 0.0025 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0427 0.0165 0.5
Loa Loa (eye worm) integrin beta-2 0.0369 0.0121 0.0641
Treponema pallidum 76K protein 0.0245 0.0025 0.5
Loa Loa (eye worm) hypothetical protein 0.0245 0.0025 0.0133
Onchocerca volvulus 0.3836 0.279 1
Echinococcus granulosus tissue type plasminogen activator 0.0427 0.0165 0.0165
Echinococcus granulosus collagen alpha 1VII chain 0.0245 0.0025 0.0025
Echinococcus multilocularis integrin beta 2 0.0274 0.0047 0.0047
Toxoplasma gondii microneme protein MIC2 0.0245 0.0025 0.1514
Entamoeba histolytica hypothetical protein, conserved 0.0245 0.0025 0.5
Schistosoma mansoni hypothetical protein 0.0245 0.0025 0.0059
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0458 0.0189 0.1003
Brugia malayi von Willebrand factor type A domain containing protein 0.0245 0.0025 0.0133
Loa Loa (eye worm) hypothetical protein 0.0427 0.0165 0.0878
Echinococcus multilocularis voltage dependent calcium channel subunit 0.6004 0.4459 0.4459
Loa Loa (eye worm) hypothetical protein 0.0245 0.0025 0.0133
Loa Loa (eye worm) hypothetical protein 0.0245 0.0025 0.0133
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0245 0.0025 0.5
Onchocerca volvulus 0.0427 0.0165 0.0593
Loa Loa (eye worm) von Willebrand factor type A domain-containing protein 0.0245 0.0025 0.0133
Echinococcus multilocularis tissue type plasminogen activator 0.0427 0.0165 0.0165
Loa Loa (eye worm) von Willebrand factor domain-containing protein 0.0245 0.0025 0.0133
Loa Loa (eye worm) hypothetical protein 0.0245 0.0025 0.0133
Brugia malayi Immunoglobulin I-set domain containing protein 0.0245 0.0025 0.0133
Treponema pallidum hypothetical protein 0.0245 0.0025 0.5
Echinococcus multilocularis collagen alpha 1(VII) chain 0.0245 0.0025 0.0025
Leishmania major hypothetical protein, conserved 0.0427 0.0165 0.5
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0427 0.0165 1
Brugia malayi Protein kinase domain containing protein 0.0427 0.0165 0.0878
Brugia malayi von Willebrand factor type A domain containing protein 0.0245 0.0025 0.0133
Onchocerca volvulus 0.0245 0.0025 0.009
Loa Loa (eye worm) hypothetical protein 0.0245 0.0025 0.0133
Schistosoma mansoni hypothetical protein 0.0427 0.0165 0.0387
Plasmodium falciparum cysteine repeat modular protein 1 0.0427 0.0165 1
Brugia malayi von Willebrand Factor 0.0245 0.0025 0.0133
Brugia malayi Integrin beta pat-3 precursor 0.0369 0.0121 0.0641
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0239 0.002 0.0109
Toxoplasma gondii von Willebrand factor type A domain-containing protein 0.0245 0.0025 0.1514
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.2903 0.2071 0.4851
Brugia malayi Zona pellucida-like domain containing protein 0.0245 0.0025 0.0133
Brugia malayi von Willebrand factor type A domain containing protein 0.0245 0.0025 0.0133
Onchocerca volvulus 0.0245 0.0025 0.009
Loa Loa (eye worm) TK/ROR protein kinase 0.0427 0.0165 0.0878
Echinococcus granulosus voltage dependent calcium channel subunit 0.6004 0.4459 0.4459
Brugia malayi Calcitonin receptor-like protein seb-1 0.0239 0.002 0.0109
Schistosoma mansoni serine-rich repeat protein 0.3101 0.2224 0.5208
Loa Loa (eye worm) CUTiclin-Like family member 0.0245 0.0025 0.0133
Brugia malayi von Willebrand factor type A domain containing protein 0.0245 0.0025 0.0133
Loa Loa (eye worm) hypothetical protein 0.0245 0.0025 0.0133
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.5759 0.427 1
Onchocerca volvulus 0.0245 0.0025 0.009
Loa Loa (eye worm) hypothetical protein 0.0245 0.0025 0.0133
Brugia malayi von Willebrand factor type A domain containing protein 0.0245 0.0025 0.0133
Echinococcus multilocularis voltage dependent calcium channel subunit 1.3201 1 1
Entamoeba histolytica elongation factor-2 kinase, putative 0.0245 0.0025 0.5
Loa Loa (eye worm) hypothetical protein 0.0245 0.0025 0.0133
Loa Loa (eye worm) hypothetical protein 0.0245 0.0025 0.0133
Loa Loa (eye worm) hypothetical protein 0.0458 0.0189 0.1003
Onchocerca volvulus 0.0245 0.0025 0.009
Brugia malayi Cache domain containing protein 0.2658 0.1883 1
Brugia malayi Zona pellucida-like domain containing protein 0.0245 0.0025 0.0133
Schistosoma mansoni integrin beta subunit 0.0218 0.0004 0.0009
Onchocerca volvulus 0.0458 0.0189 0.0677
Onchocerca volvulus 0.0245 0.0025 0.009
Loa Loa (eye worm) CUTiclin family member 0.0245 0.0025 0.0133
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0239 0.002 0.0109
Loa Loa (eye worm) hypothetical protein 0.0245 0.0025 0.0133
Schistosoma mansoni hypothetical protein 0.3101 0.2224 0.5208
Loa Loa (eye worm) hypothetical protein 0.0239 0.002 0.0109
Brugia malayi Kringle domain containing protein 0.0427 0.0165 0.0878

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 0.5 ug ml-1 Cytotoxic concentration of the compound against human lung fibroblast MRC-5 cells ChEMBL. 15633999
CC50 (functional) = 0.5 ug ml-1 Cytotoxic concentration of the compound against human lung fibroblast MRC-5 cells ChEMBL. 15633999
Dose (functional) = 0.8 mg kg-1 Lowest dose (single subcutaneousadministration) of the compound causing >90% reduction of liveramastigotes of Leishmania infantum in mouse ChEMBL. 15633999
Dose (functional) = 0.8 mg kg-1 Lowest dose (single subcutaneousadministration) of the compound causing >90% reduction of liveramastigotes of Leishmania infantum in mouse ChEMBL. 15633999
IC50 (functional) = 0.018 ug ml-1 Inhibitory concentration of the compound against intracellular amastigotes of Leishmania infantum ChEMBL. 15633999
IC50 (functional) = 0.018 ug ml-1 Inhibitory concentration of the compound against intracellular amastigotes of Leishmania infantum ChEMBL. 15633999
IC90 (functional) = 0.031 ug ml-1 Inhibitory concentration of the compound against intracellular amastigotes of Leishmania infantum ChEMBL. 15633999
IC90 (functional) = 0.031 ug ml-1 Inhibitory concentration of the compound against intracellular amastigotes of Leishmania infantum ChEMBL. 15633999

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Leishmania infantum ChEMBL23 15633999

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.