Detailed information for compound 1766065

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1656.4 | Formula: C94H179N2O18P
  • H donors: 5 H acceptors: 11 LogP: 30.84 Rotable bonds: 92
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)N[C@H]1[C@H](OCCN(C(=O)C[C@H](OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCC)CCO)O[C@@H]([C@H]([C@@H]1OC(=O)C[C@H](OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCC)OP(=O)(O)O)CO)CCCCCCCCCCC
  • InChi: 1S/C94H179N2O18P/c1-7-13-19-25-31-37-40-46-52-58-64-70-87(101)109-81(67-61-55-49-43-34-28-22-16-10-4)77-85(99)95-91-93(113-90(104)79-83(69-63-57-51-45-36-30-24-18-12-6)111-89(103)72-66-60-54-48-42-39-33-27-21-15-9-3)92(114-115(105,106)107)84(80-98)112-94(91)108-76-74-96(73-75-97)86(100)78-82(68-62-56-50-44-35-29-23-17-11-5)110-88(102)71-65-59-53-47-41-38-32-26-20-14-8-2/h81-84,91-94,97-98H,7-80H2,1-6H3,(H,95,99)(H2,105,106,107)/t81-,82-,83-,84-,91-,92-,93-,94-/m1/s1
  • InChiKey: WPVWTDLBOPVJKY-UQSQAMLISA-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
Toxoplasma gondii microneme protein MIC4 0.0084 0.0202 0.0303
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0721 0.2333 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0075 0.2041
Echinococcus multilocularis muscleblind protein 1 0.0133 0.0366 0.1562
Toxoplasma gondii subtilisin SUB12 0.0084 0.0202 0.0303
Loa Loa (eye worm) hypothetical protein 0.0046 0.0075 0.2041
Schistosoma mansoni cercarial elastase (S01 family) 0.0027 0.001 0.0066
Toxoplasma gondii PAN domain-containing protein 0.0084 0.0202 0.0303
Echinococcus granulosus enteropeptidase 0.0027 0.001 0.0066
Trypanosoma cruzi DNA repair protein, putative 0.003 0.002 0.5
Toxoplasma gondii hypothetical protein 0.0084 0.0202 0.0303
Loa Loa (eye worm) hypothetical protein 0.0027 0.001 0.0277
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0027 0.001 0.0066
Toxoplasma gondii PAN domain-containing protein 0.1307 0.429 1
Brugia malayi PAN domain containing protein 0.0084 0.0202 0.5522
Loa Loa (eye worm) hypothetical protein 0.0084 0.0202 0.554
Brugia malayi PAN domain containing protein 0.0084 0.0202 0.5522
Brugia malayi PAN domain containing protein 0.0084 0.0202 0.5522
Onchocerca volvulus 0.0084 0.0202 1
Echinococcus multilocularis fibrillin 1 0.0046 0.0075 0.0314
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0027 0.001 0.0066
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0027 0.001 0.0066
Treponema pallidum replicative DNA helicase (dnaB) 0.0344 0.1071 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0027 0.001 0.0066
Onchocerca volvulus 0.0084 0.0202 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.0202 0.554
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0027 0.001 0.0037
Echinococcus multilocularis transmembrane protease serine 3 0.0027 0.001 0.0037
Echinococcus multilocularis Tolloid protein 1 0.0046 0.0075 0.0314
Onchocerca volvulus 0.0084 0.0202 1
Echinococcus granulosus glycoprotein Antigen 5 0.0027 0.001 0.0066
Trypanosoma brucei recA bacterial DNA recombination protein, putative 0.003 0.002 0.5
Wolbachia endosymbiont of Brugia malayi replicative DNA helicase 0.0344 0.1071 1
Onchocerca volvulus 0.0027 0.001 0.0431
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0046 0.0075 0.2041
Echinococcus multilocularis Mastin 0.0027 0.001 0.0037
Onchocerca volvulus Arrow homolog 0.0046 0.0075 0.3638
Schistosoma mansoni cercarial elastase (S01 family) 0.0027 0.001 0.0066
Echinococcus granulosus muscleblind protein 0.0133 0.0366 0.277
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0046 0.0075 0.2041
Loa Loa (eye worm) hypothetical protein 0.0084 0.0202 0.554
Brugia malayi Trypsin family protein 0.0027 0.001 0.0238
Loa Loa (eye worm) hypothetical protein 0.0027 0.001 0.0277
Schistosoma mansoni Replicative DNA helicase 0.0344 0.1071 0.8133
Onchocerca volvulus 0.0084 0.0202 1
Brugia malayi Trypsin-like protease protein 5 0.0027 0.001 0.0238
Echinococcus granulosus laminin 0.0046 0.0075 0.0556
Toxoplasma gondii microneme protein, putative 0.0084 0.0202 0.0303
Onchocerca volvulus 0.0084 0.0202 1
Echinococcus multilocularis enteropeptidase 0.0027 0.001 0.0037
Loa Loa (eye worm) twinkle helicase 0.0098 0.025 0.683
Schistosoma mansoni P2X receptor subunit 0.0417 0.1316 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0027 0.001 0.0066
Loa Loa (eye worm) hypothetical protein 0.0027 0.001 0.0277
Brugia malayi PAN domain containing protein 0.0084 0.0202 0.5522
Loa Loa (eye worm) hypothetical protein 0.0046 0.0075 0.2041
Loa Loa (eye worm) hypothetical protein 0.0084 0.0202 0.554
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0027 0.001 0.0066
Echinococcus multilocularis muscleblind protein 0.0133 0.0366 0.1562
Echinococcus granulosus Mastin 0.0027 0.001 0.0066
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0046 0.0075 0.2009
Echinococcus multilocularis p2X purinoceptor 4 0.0417 0.1316 0.5638
Loa Loa (eye worm) hypothetical protein 0.0027 0.001 0.0277
Loa Loa (eye worm) trypsin family protein 0.0027 0.001 0.0277
Toxoplasma gondii microneme protein MIC17C 0.0084 0.0202 0.0303
Mycobacterium leprae PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase 0.0344 0.1071 0.27
Loa Loa (eye worm) intermediate filament protein 0.0024 0.0001 0.004
Schistosoma mansoni cercarial elastase (S01 family) 0.0027 0.001 0.0066
Onchocerca volvulus 0.0084 0.0202 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.001 0.0277
Brugia malayi Muscleblind-like protein 0.0133 0.0366 1
Brugia malayi Trypsin family protein 0.0027 0.001 0.0238
Schistosoma mansoni cercarial elastase (S01 family) 0.0027 0.001 0.0066
Schistosoma mansoni cercarial elastase (S01 family) 0.0027 0.001 0.0066
Toxoplasma gondii PAN domain-containing protein 0.0084 0.0202 0.0303
Brugia malayi PAN domain containing protein 0.0084 0.0202 0.5522
Echinococcus multilocularis p2X purinoceptor 4 0.0417 0.1316 0.5638
Mycobacterium leprae Conserved hypothetical protein 0.1013 0.331 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0027 0.001 0.0066
Schistosoma mansoni cercarial elastase (S01 family) 0.0027 0.001 0.0066
Brugia malayi PAN domain containing protein 0.0084 0.0202 0.5522
Onchocerca volvulus 0.0084 0.0202 1
Onchocerca volvulus 0.0084 0.0202 1
Brugia malayi PAN domain containing protein 0.0084 0.0202 0.5522
Brugia malayi Trypsin family protein 0.0027 0.001 0.0238
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0024 0.0001 0.004
Trypanosoma cruzi DNA repair protein, putative 0.003 0.002 0.5
Brugia malayi PAN domain containing protein 0.0084 0.0202 0.5522
Brugia malayi Trypsin family protein 0.0027 0.001 0.0238
Onchocerca volvulus 0.0027 0.001 0.0431
Schistosoma mansoni P2X receptor subunit 0.0417 0.1316 1
Toxoplasma gondii microneme protein MIC17A 0.0084 0.0202 0.0303
Schistosoma mansoni cercarial elastase (S01 family) 0.0027 0.001 0.0066
Onchocerca volvulus 0.0027 0.001 0.0431
Loa Loa (eye worm) hypothetical protein 0.0084 0.0202 0.554
Schistosoma mansoni hypothetical protein 0.0027 0.001 0.0066
Echinococcus multilocularis laminin 0.0046 0.0075 0.0314
Brugia malayi PAN domain containing protein 0.0084 0.0202 0.5522
Brugia malayi PAN domain containing protein 0.0084 0.0202 0.5522
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0027 0.001 0.0066
Toxoplasma gondii PAN domain-containing protein 0.1307 0.429 1
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0027 0.001 0.0066
Toxoplasma gondii PAN domain-containing protein 0.0084 0.0202 0.0303
Loa Loa (eye worm) hypothetical protein 0.0046 0.0075 0.2041
Toxoplasma gondii 1,3(4)-beta-glucanase 0.0084 0.0202 0.0303
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0046 0.0075 0.2041
Loa Loa (eye worm) hypothetical protein 0.0084 0.0202 0.554
Echinococcus multilocularis p2X purinoceptor 4 0.0417 0.1316 0.5638
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0027 0.001 0.0037
Loa Loa (eye worm) PAN domain-containing protein 0.0084 0.0202 0.554
Loa Loa (eye worm) hypothetical protein 0.0133 0.0366 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0075 0.2041
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0027 0.001 0.0066
Onchocerca volvulus 0.0027 0.001 0.0431
Schistosoma mansoni hypothetical protein 0.0027 0.001 0.0066
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0027 0.001 0.0066
Schistosoma mansoni egf-like domain protein 0.0046 0.0075 0.0556
Onchocerca volvulus 0.0084 0.0202 1
Onchocerca volvulus 0.0027 0.001 0.0431
Loa Loa (eye worm) hypothetical protein 0.0027 0.001 0.0277
Mycobacterium ulcerans recombinase A 0.0096 0.0242 0.2188
Chlamydia trachomatis replicative DNA helicase 0.0344 0.1071 1
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0046 0.0075 0.0556
Onchocerca volvulus 0.0084 0.0202 1
Onchocerca volvulus 0.0084 0.0202 1
Brugia malayi Fibulin-1 precursor 0.0046 0.0075 0.2009
Schistosoma mansoni P2X receptor subunit 0.0417 0.1316 1
Toxoplasma gondii microneme protein MIC17B 0.0084 0.0202 0.0303
Echinococcus granulosus Tolloid protein 1 0.0046 0.0075 0.0556
Brugia malayi hypothetical protein 0.0027 0.001 0.0238
Toxoplasma gondii hypothetical protein 0.0084 0.0202 0.0303
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0027 0.001 0.0066
Schistosoma mansoni cercarial elastase (S01 family) 0.0027 0.001 0.0066
Echinococcus granulosus p2X purinoceptor 4 0.0417 0.1316 1
Echinococcus granulosus p2X purinoceptor 4 0.0417 0.1316 1
Toxoplasma gondii PAN/Apple domain-containing protein 0.0084 0.0202 0.0303
Onchocerca volvulus 0.0027 0.001 0.0431
Echinococcus multilocularis glycoprotein Antigen 5 0.0027 0.001 0.0037
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0027 0.001 0.0238
Mycobacterium ulcerans replicative DNA helicase DnaB 0.0344 0.1071 1
Echinococcus granulosus p2X purinoceptor 4 0.0417 0.1316 1
Toxoplasma gondii PAN domain-containing protein 0.0084 0.0202 0.0303
Loa Loa (eye worm) PAN domain-containing protein 0.0084 0.0202 0.554
Loa Loa (eye worm) PAN domain-containing protein 0.0084 0.0202 0.554
Loa Loa (eye worm) PAN domain-containing protein 0.0084 0.0202 0.554
Loa Loa (eye worm) hypothetical protein 0.0084 0.0202 0.554
Loa Loa (eye worm) hypothetical protein 0.0024 0.0001 0.004
Loa Loa (eye worm) hypothetical protein 0.0027 0.001 0.0277
Schistosoma mansoni P2X receptor subunit 0.0417 0.1316 1
Echinococcus granulosus transmembrane protease serine 3 0.0027 0.001 0.0066
Schistosoma mansoni cercarial elastase (S01 family) 0.0027 0.001 0.0066
Loa Loa (eye worm) PAN domain-containing protein 0.0084 0.0202 0.554
Brugia malayi Calcium binding EGF domain containing protein 0.0046 0.0075 0.2009
Loa Loa (eye worm) hypothetical protein 0.0133 0.0366 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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