Detailed information for compound 2074698

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1986.52 | Formula: C66H88N27O34P5Si
  • H donors: 16 H acceptors: 24 LogP: -9.41 Rotable bonds: 35
    Rule of 5 violations (Lipinski): 4
  • SMILES: Nc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H](C1)OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)O)n1cnc2c1ncnc2N)O)COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1CO[Si](C(C)(C)C)(C)C)n1cc(C)c(=O)[nH]c1=O)O)n1cnc2c1nc(N)[nH]c2=O)O)n1cnc2c1nc(N)[nH]c2=O)O
  • InChi: 1S/C66H88N27O34P5Si/c1-26-13-88(65(100)87-56(26)95)40-8-32(38(122-40)19-116-133(5,6)66(2,3)4)127-132(109,110)115-18-37-31(12-44(121-37)93-25-78-49-55(93)82-64(71)86-60(49)99)126-131(107,108)114-17-36-30(11-43(120-36)92-24-77-48-54(92)81-63(70)85-59(48)98)125-130(105,106)113-16-35-29(10-42(119-35)91-23-76-47-53(91)80-62(69)84-58(47)97)124-129(103,104)112-15-34-28(9-41(118-34)89-21-74-45-50(67)72-20-73-51(45)89)123-128(101,102)111-14-33-27(94)7-39(117-33)90-22-75-46-52(90)79-61(68)83-57(46)96/h13,20-25,27-44,94H,7-12,14-19H2,1-6H3,(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H2,67,72,73)(H,87,95,100)(H3,68,79,83,96)(H3,69,80,84,97)(H3,70,81,85,98)(H3,71,82,86,99)/t27-,28-,29-,30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+/m0/s1
  • InChiKey: JAAOFNOOAOCUHO-SWKRVHMJSA-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 cysteine peptidase, Clan CA, family C2, putative 0.3494 0.2209 0.2209
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.3494 0.2209 0.2209
Echinococcus granulosus cathepsin b 1.2311 1 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.4063 0.2711 0.2711
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.3494 0.2209 0.2209
Echinococcus multilocularis cathepsin b 1.2311 1 1
Trypanosoma brucei calpain-like protein, putative 0.3494 0.2209 0.8147
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 1.2311 1 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.4063 0.2711 1
Loa Loa (eye worm) cathepsin B 0.4063 0.2711 0.2711
Schistosoma mansoni Mername-AA248 (C02 family) 0.3494 0.2209 0.2209
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.3494 0.2209 0.2209
Giardia lamblia Cathepsin B precursor 0.4063 0.2711 0.5
Trypanosoma cruzi kinesin, putative 0.2499 0.133 0.133
Trypanosoma cruzi calpain cysteine peptidase, putative 0.3494 0.2209 0.2209
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.3494 0.2209 0.2209
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.3494 0.2209 0.8147
Echinococcus multilocularis calpain A 0.992 0.7887 0.7288
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.3494 0.2209 0.8147
Entamoeba histolytica protein kinase, putative 0.2499 0.133 1
Giardia lamblia Cathepsin B precursor 0.4063 0.2711 0.5
Echinococcus multilocularis cathepsin b 1.2311 1 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.3494 0.2209 0.2209
Trypanosoma cruzi kinesin, putative 0.2499 0.133 0.133
Trypanosoma brucei calpain-like protein, putative 0.3494 0.2209 0.8147
Schistosoma mansoni calpain-7 (C02 family) 0.3494 0.2209 0.2209
Loa Loa (eye worm) calpain 5 0.2499 0.133 0.133
Brugia malayi calpain family protein 1 0.9394 0.7423 0.7423
Trypanosoma brucei calpain-like protein, putative 0.3494 0.2209 0.8147
Loa Loa (eye worm) hypothetical protein 0.9394 0.7423 0.7423
Loa Loa (eye worm) calpain 0.3494 0.2209 0.2209
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.3494 0.2209 0.8147
Loa Loa (eye worm) hypothetical protein 0.84 0.6544 0.6544
Brugia malayi calpain 7 0.3494 0.2209 0.2209
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.3494 0.2209 0.2209
Loa Loa (eye worm) calpain family protein 1 0.9394 0.7423 0.7423
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.9394 0.7423 0.7423
Loa Loa (eye worm) hypothetical protein 0.59 0.4335 0.4335
Trypanosoma cruzi cysteine peptidase C (CPC), putative 1.2311 1 1
Loa Loa (eye worm) hypothetical protein 1.2311 1 1
Trypanosoma brucei kinesin, putative 0.2499 0.133 0.4905
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.3494 0.2209 0.2209
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.9915 0.7883 0.7282
Schistosoma mansoni calpain C (C02 family) 0.3494 0.2209 0.2209
Echinococcus granulosus calpain A 0.992 0.7887 0.7288
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.4063 0.2711 0.2711
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.9915 0.7883 0.7883
Schistosoma mansoni calpain (C02 family) 0.3494 0.2209 0.2209
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.9915 0.7883 0.7282
Trypanosoma brucei calpain-like protein, putative 0.3494 0.2209 0.8147
Trypanosoma brucei antigen, putative 0.3494 0.2209 0.8147
Schistosoma mansoni calpain-7 (C02 family) 0.3494 0.2209 0.2209
Giardia lamblia Cathepsin B precursor 0.4063 0.2711 0.5
Loa Loa (eye worm) calpain family protein 1 0.6895 0.5214 0.5214
Echinococcus multilocularis calpain family protein 1, d 0.6895 0.5214 0.3857
Plasmodium falciparum calpain 0.0995 0 0.5
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.3494 0.2209 0.8147
Loa Loa (eye worm) hypothetical protein 0.6895 0.5214 0.5214
Plasmodium vivax calpain, putative 0.3494 0.2209 0.5
Toxoplasma gondii cathepsin B 0.4063 0.2711 1
Entamoeba histolytica calpain large subunit domain III containing protein 0.2499 0.133 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 1.2311 1 1
Brugia malayi calpain family protein 1 0.9394 0.7423 0.7423
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 1.2311 1 1
Onchocerca volvulus 0.59 0.4335 0.5
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.3494 0.2209 0.8147
Echinococcus granulosus cathepsin b 1.2311 1 1
Leishmania major kinesin, putative 0.2499 0.133 0.4905
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.4063 0.2711 1
Brugia malayi calpain 5 0.2499 0.133 0.133
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.4063 0.2711 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 1.2311 1 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.3494 0.2209 0.2209
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.9915 0.7883 0.7883

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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