Detailed information for compound 78007

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 898.904 | Formula: C47H50N2O16
  • H donors: 4 H acceptors: 11 LogP: 3.14 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccc(cc1)[N+](=O)[O-])O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C
  • InChi: 1S/C47H50N2O16/c1-24-31(63-43(57)36(53)35(27-13-9-7-10-14-27)48-41(55)28-17-19-30(20-18-28)49(59)60)22-47(58)40(64-42(56)29-15-11-8-12-16-29)38-45(6,32(52)21-33-46(38,23-61-33)65-26(3)51)39(54)37(62-25(2)50)34(24)44(47,4)5/h7-20,31-33,35-38,40,52-53,58H,21-23H2,1-6H3,(H,48,55)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
  • InChiKey: HNVIHDAFQZNWJG-MZXODVADSA-N  

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
Echinococcus multilocularis integrin beta 2 0.1156 0.7229 1
Schistosoma mansoni hypothetical protein 0.0164 0.0431 0.0444
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0197 0.0659 0.0336
Brugia malayi Kelch motif family protein 0.0237 0.0934 0.0758
Loa Loa (eye worm) hypothetical protein 0.0129 0.019 0.019
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0237 0.0934 0.0934
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0197 0.0659 0.0478
Loa Loa (eye worm) hypothetical protein 0.0237 0.0934 0.0934
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0197 0.0659 0.0336
Loa Loa (eye worm) hypothetical protein 0.0178 0.0527 0.0527
Loa Loa (eye worm) integrin beta-2 0.156 1 1
Loa Loa (eye worm) hypothetical protein 0.0598 0.3407 0.3407
Brugia malayi hypothetical protein 0.0237 0.0934 0.0758
Schistosoma mansoni integrin alpha-ps 0.0178 0.0527 0.0623
Echinococcus granulosus integrin alpha ps 0.0341 0.1649 0.1792
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0197 0.0659 0.0336
Schistosoma mansoni integrin beta subunit 0.0919 0.5605 1
Loa Loa (eye worm) hypothetical protein 0.042 0.2189 0.2189
Loa Loa (eye worm) hypothetical protein 0.0129 0.019 0.019
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0197 0.0659 0.0336
Echinococcus multilocularis integrin alpha 3 0.0584 0.331 0.4236
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0576 0.3257 0.3126
Echinococcus granulosus microtubule associated protein 2 0.0669 0.3896 0.5098
Schistosoma mansoni microtubule-associated protein tau 0.0669 0.3896 0.6845
Loa Loa (eye worm) integrin alpha pat-2 0.1174 0.7355 0.7355
Echinococcus granulosus integrin beta 2 0.1156 0.7229 1
Brugia malayi Integrin alpha pat-2 precursor 0.0762 0.4529 0.4422
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0197 0.0659 0.0659
Loa Loa (eye worm) hypothetical protein 0.0197 0.0659 0.0659
Echinococcus granulosus integrin alpha 3 0.0584 0.331 0.4236
Loa Loa (eye worm) hypothetical protein 0.0576 0.3257 0.3257
Brugia malayi follicle stimulating hormone receptor 0.0232 0.0898 0.0721
Echinococcus multilocularis integrin alpha ps 0.0341 0.1649 0.1792
Onchocerca volvulus Putative nachr subunit 0.0197 0.0659 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0232 0.0898 0.0898
Schistosoma mansoni integrin alpha 0.0762 0.4529 0.8013
Echinococcus multilocularis integrin alpha ps 0.0341 0.1649 0.1792
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0197 0.0659 0.0336
Echinococcus multilocularis microtubule associated protein 2 0.0669 0.3896 0.5098
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0197 0.0659 0.0336
Schistosoma mansoni integrin alpha-ps 0.0341 0.1649 0.2694
Loa Loa (eye worm) hypothetical protein 0.0164 0.0431 0.0431

Activities

Activity type Activity value Assay description Source Reference
ED50 ratio (functional) = 2 In vitro effect of the compound on microtubule assembly relative to that of Taxol, expressed as ED50/ED50 (Taxol=1) ChEMBL. No reference
ED50 ratio (functional) = 20.7 In vitro effect of the compound on B16 melanoma cytotoxicity relative to that of Taxol, expressed as ED50/ED50 (Taxol=1) ChEMBL. No reference
ID50 ratio (binding) = 2 Binding affinity to microtubules, activity expressed as ID50 of compound/ID50 of paclitaxel ChEMBL. No reference

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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