Detailed information for compound 400503

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1001.12 | Formula: C51H72N2O18
  • H donors: 7 H acceptors: 8 LogP: 2.57 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 3
  • SMILES: OCC1OC(O[C@@H]2CC[C@]3([C@H](C2)CCC2C3C(=O)C[C@]3(C2CC2C3[C@H](C)[C@@]3(O2)CCC(CO3)C)C)C)C(C(C1OC1OC(COC(=O)NCc2ccco2)C(C(C1O)O)OC(=O)NCc1ccco1)O)O
  • InChi: 1S/C51H72N2O18/c1-25-11-14-51(65-23-25)26(2)37-34(71-51)18-32-31-10-9-27-17-28(12-13-49(27,3)38(31)33(55)19-50(32,37)4)66-45-41(58)39(56)43(35(22-54)67-45)69-46-42(59)40(57)44(70-48(61)53-21-30-8-6-16-63-30)36(68-46)24-64-47(60)52-20-29-7-5-15-62-29/h5-8,15-16,25-28,31-32,34-46,54,56-59H,9-14,17-24H2,1-4H3,(H,52,60)(H,53,61)/t25?,26-,27-,28-,31?,32?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,49-,50-,51+/m0/s1
  • InChiKey: BIUDYWZGURLLCF-ZLIMYZJWSA-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 granulosus metabotropic glutamate receptor 2 0.1885 0.6319 0.6319
Echinococcus multilocularis histone deacetylase 6 0.0521 0.0648 0.0648
Schistosoma mansoni metabotropic glutamate receptor 0.1097 0.3042 0.3335
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.2559 0.912 1
Brugia malayi histone deacetylase 1 (HD1) 0.0399 0.0141 0.018
Trypanosoma cruzi histone deacetylase, putative 0.0509 0.0597 1
Brugia malayi Histone deacetylase 1 0.0399 0.0141 0.018
Echinococcus multilocularis histone deacetylase 6 0.0509 0.0597 0.0597
Schistosoma mansoni histone deacetylase hda2 0.0521 0.0648 0.071
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0399 0.0141 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0399 0.0141 0.5
Onchocerca volvulus Poor gastrulation protein homolog 0.0365 0 0.5
Echinococcus multilocularis histone deacetylase 7 0.0509 0.0597 0.0597
Echinococcus granulosus histone deacetylase 6 0.0521 0.0648 0.0648
Echinococcus granulosus histone deacetylase 6 0.0509 0.0597 0.0597
Loa Loa (eye worm) histone deacetylase 1 0.0399 0.0141 0.0141
Echinococcus granulosus histone deacetylase 6 0.0509 0.0597 0.0597
Echinococcus multilocularis metabotropic glutamate receptor 2 0.1885 0.6319 0.6319
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0399 0.0141 0.5
Plasmodium vivax histone deacetylase, putative 0.0509 0.0597 1
Trypanosoma cruzi histone deacetylase, putative 0.0509 0.0597 1
Loa Loa (eye worm) glutamate receptor 0.0885 0.2162 0.2162
Entamoeba histolytica histone deacetylase, putative 0.0399 0.0141 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0399 0.0141 0.5
Plasmodium falciparum histone deacetylase 2 0.0509 0.0597 1
Plasmodium vivax histone deacetylase 2, putative 0.0509 0.0597 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.277 1 1
Echinococcus multilocularis histone deacetylase 6 0.0509 0.0597 0.0597
Echinococcus granulosus histone deacetylase 0.0509 0.0597 0.0597
Brugia malayi metabotropic glutamate receptor type 2 0.1097 0.3042 0.3881
Leishmania major histone deacetylase, putative 0.0509 0.0597 1
Echinococcus granulosus histone deacetylase 3 0.0399 0.0141 0.0141
Trypanosoma brucei histone deacetylase 3 0.0509 0.0597 1
Echinococcus multilocularis histone deacetylase 0.0509 0.0597 0.0597
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0577 0.088 0.088
Trichomonas vaginalis histone deacetylase, putative 0.0399 0.0141 0.5
Brugia malayi Metabotropic glutamate receptor precursor. 0.225 0.7838 1
Loa Loa (eye worm) hypothetical protein 0.0577 0.088 0.088
Trypanosoma cruzi histone deacetylase, putative 0.0509 0.0597 1
Plasmodium falciparum histone deacetylase, putative 0.0509 0.0597 1
Trypanosoma brucei histone deacetylase, putative 0.0509 0.0597 1
Trichomonas vaginalis histone deacetylase, putative 0.0399 0.0141 0.5
Trypanosoma brucei histone deacetylase 4 0.0509 0.0597 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0399 0.0141 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0399 0.0141 0.5
Echinococcus granulosus histone deacetylase 1 0.0399 0.0141 0.0141
Schistosoma mansoni histone deacetylase 0.0399 0.0141 0.0154
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0577 0.088 0.088
Loa Loa (eye worm) histone deacetylase 7A 0.0509 0.0597 0.0597
Echinococcus multilocularis histone deacetylase 1 0.0399 0.0141 0.0141
Schistosoma mansoni histone deacetylase 4 5 0.0509 0.0597 0.0654
Brugia malayi Histone deacetylase family protein 0.0509 0.0597 0.0761
Trichomonas vaginalis histone deacetylase, putative 0.0399 0.0141 0.5
Giardia lamblia Histone deacetylase 0.0399 0.0141 0.5
Echinococcus multilocularis histone deacetylase 3 0.0399 0.0141 0.0141
Schistosoma mansoni histone deacetylase 4 5 0.0509 0.0597 0.0654
Brugia malayi Receptor family ligand binding region containing protein 0.0577 0.088 0.1122
Loa Loa (eye worm) histone deacetylase 3 0.0399 0.0141 0.0141
Toxoplasma gondii histone deacetylase HDAC1 0.0509 0.0597 1
Schistosoma mansoni metabotropic glutamate receptor 0.1885 0.6319 0.6929
Loa Loa (eye worm) hypothetical protein 0.0399 0.0141 0.0141
Brugia malayi Histone deacetylase family protein 0.0509 0.0597 0.0761
Schistosoma mansoni histone deacetylase 0.0399 0.0141 0.0154
Loa Loa (eye worm) hypothetical protein 0.277 1 1
Leishmania major histone deacetylase, putative 0.0509 0.0597 1
Loa Loa (eye worm) glutamate receptor 0.225 0.7838 0.7838
Echinococcus granulosus histone deacetylase 7 0.0509 0.0597 0.0597
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0365 0 0.5
Brugia malayi histone deacetylase 3 (HD3) 0.0399 0.0141 0.018
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.2039 0.6958 0.8878
Loa Loa (eye worm) histone deacetylase 0.0509 0.0597 0.0597

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.3 mg kg-1 Ability to inhibit the intestinal absorption of [3H]-cholesterol in cholesterol-fed hamsters ChEMBL. 9258361

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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