Detailed information for compound 413235

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 911.08 | Formula: C47H74O17
  • H donors: 8 H acceptors: 10 LogP: 0.64 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)CC(=O)[C@@]2([C@H]4C[C@@](C)(C=O)CC2)CO3)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
  • InChi: 1S/C47H74O17/c1-22-30(51)33(54)36(57)39(60-22)64-37-34(55)31(52)23(18-48)61-40(37)62-24-19-58-38(35(56)32(24)53)63-29-10-11-43(5)25(41(29,2)3)8-12-44(6)26(43)9-13-47-27-16-42(4,20-49)14-15-46(27,21-59-47)28(50)17-45(44,47)7/h20,22-27,29-40,48,51-57H,8-19,21H2,1-7H3/t22-,23+,24-,25-,26+,27+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,42-,43-,44+,45-,46+,47-/m0/s1
  • InChiKey: LDHINNKHMNWJCX-LOFXXVTMSA-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
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.003 0.0277 0.0277
Echinococcus multilocularis importin subunit beta 1 0.003 0.0266 0.0266
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.0491 0.0491
Brugia malayi jmjC domain containing protein 0.0036 0.0491 0.1894
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0266 1
Brugia malayi PHD-finger family protein 0.003 0.0277 0.1068
Echinococcus multilocularis snurportin 1 0.0318 1 1
Leishmania major importin beta-1 subunit, putative 0.0024 0.0075 1
Loa Loa (eye worm) PHD-finger family protein 0.003 0.0277 0.0277
Plasmodium vivax importin-beta 2, putative 0.003 0.0266 0.9597
Plasmodium falciparum importin beta, putative 0.003 0.0266 0.9597
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.0266 0.9597
Schistosoma mansoni hypothetical protein 0.0318 1 1
Schistosoma mansoni hypothetical protein 0.003 0.0277 0.0277
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0277 1
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.0491 0.0491
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0491 0.0491
Echinococcus granulosus importin subunit beta 1 0.003 0.0266 0.0266
Brugia malayi jmjC domain containing protein 0.0099 0.2591 1
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0277 1
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0287 0.8944 0.8944
Echinococcus granulosus PHD finger protein rhinoceros 0.003 0.0277 0.0277
Trichomonas vaginalis importin beta-1, putative 0.0024 0.0075 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0266 0.0266
Brugia malayi Importin beta-1 subunit 0.003 0.0266 0.1025
Echinococcus granulosus jumonji domain containing protein 0.0042 0.0675 0.0675
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0026 0.0141 0.5
Schistosoma mansoni jumonji domain containing protein 0.0078 0.1906 0.1906
Loa Loa (eye worm) hypothetical protein 0.0052 0.1004 0.1004
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0099 0.2591 0.2591
Loa Loa (eye worm) hypothetical protein 0.0294 0.918 0.918
Loa Loa (eye worm) hypothetical protein 0.0267 0.8298 0.8298
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0075 1
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0188 0.5605 0.5605
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0318 1 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0075 1
Plasmodium falciparum phd finger protein, putative 0.003 0.0277 1
Echinococcus granulosus peregrin 0.003 0.0277 0.0277
Brugia malayi RNA, U transporter 1 0.0085 0.2121 0.8184
Giardia lamblia PHD finger protein 15 0.003 0.0277 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0075 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0062 0.136 0.136
Onchocerca volvulus Alhambra homolog 0.003 0.0277 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.0277 0.0277
Loa Loa (eye worm) hypothetical protein 0.0195 0.5842 0.5842
Echinococcus multilocularis jumonji domain containing protein 0.0042 0.0675 0.0675
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0266 1
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0026 0.0141 0.5
Entamoeba histolytica hypothetical protein 0.0024 0.0075 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0491 0.0491
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0099 0.2591 0.2591
Echinococcus multilocularis peregrin 0.003 0.0277 0.0277
Plasmodium vivax hypothetical protein, conserved 0.003 0.0277 1
Schistosoma mansoni importin beta-1 0.003 0.0266 0.0266
Echinococcus multilocularis PHD finger protein rhinoceros 0.003 0.0277 0.0277
Brugia malayi Bromodomain containing protein 0.003 0.0277 0.1068
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0491 0.0491

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 mM Cytotoxicity against human Bel7402 cells after 72 hrs by MTT assay ChEMBL. 22940450
IC50 (ADMET) = 21.5 uM Cytotoxicity against human KATO3 cell line by MTT assay ChEMBL. 17243725
IC50 (ADMET) = 30.8 uM Cytotoxicity against human HL60 cell line by MTT assay ChEMBL. 17243725
IC50 (ADMET) = 30.8 uM Cytotoxicity against human HL60 cell line by MTT assay ChEMBL. 17243725
IC50 (ADMET) = 37.2 uM Cytotoxicity against human A549 cell line by MTT assay ChEMBL. 17243725
IC50 (ADMET) = 37.2 uM Cytotoxicity against human A549 cell line by MTT assay ChEMBL. 17243725

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.

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