Detailed information for compound 405100

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1096.01 | Formula: C53H64Cl2N6O15
  • H donors: 10 H acceptors: 11 LogP: 4.59 Rotable bonds: 24
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)Nc1ccc(cc1)COC(=O)NC1CC(OC(C1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)C)NC(=O)[C@@H](NC(=O)[C@H](N)C)Cc1ccccc1.Cl.Cl
  • InChi: 1S/C53H62N6O15.2ClH/c1-26(55)49(66)58-36(21-29-11-6-5-7-12-29)51(68)57-34(14-8-9-20-54)50(67)56-31-18-16-30(17-19-31)25-72-52(69)59-35-22-39(73-27(2)44(35)61)74-38-24-53(70,28(3)60)23-33-41(38)48(65)43-42(46(33)63)45(62)32-13-10-15-37(71-4)40(32)47(43)64;;/h5-7,10-13,15-19,26-27,34-36,38-39,44,61,63,65,70H,8-9,14,20-25,54-55H2,1-4H3,(H,56,67)(H,57,68)(H,58,66)(H,59,69);2*1H/t26-,27?,34+,35?,36+,38+,39?,44?,53+;;/m1../s1
  • InChiKey: ZFKGFDIWBUZLIC-DMUOTACASA-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
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.1036 1
Onchocerca volvulus Glutaminyl cyclase homolog 0.0232 1 1
Plasmodium falciparum tubulin gamma chain 0.0014 0 0.5
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0037 0.1036 0.1036
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0232 1 1
Entamoeba histolytica tubulin family protein 0.0014 0 0.5
Trypanosoma cruzi glutaminyl cyclase, putative 0.0037 0.1036 1
Plasmodium vivax tubulin beta chain, putative 0.0014 0 0.5
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0037 0.1036 0.1036
Giardia lamblia Gamma tubulin 0.0014 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.1036 1
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0037 0.1036 0.1036
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.1036 1
Plasmodium falciparum tubulin beta chain 0.0014 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0037 0.1036 0.5
Brugia malayi leucyl aminopeptidase 0.0037 0.1036 0.1036
Schistosoma mansoni nicalin (M28 family) 0.0037 0.1036 0.1036
Entamoeba histolytica tubulin alpha-1 chain 0.0014 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.1036 0.1036
Plasmodium falciparum tubulin epsilon chain, putative 0.0014 0 0.5
Toxoplasma gondii peptidase, M28 family protein 0.0037 0.1036 1
Loa Loa (eye worm) hypothetical protein 0.0232 1 1
Plasmodium vivax tubulin epsilon chain, putative 0.0014 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.1036 0.1036
Loa Loa (eye worm) hypothetical protein 0.0037 0.1036 0.1036
Brugia malayi nicalin 0.0037 0.1036 0.1036
Plasmodium falciparum alpha tubulin 2 0.0014 0 0.5
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0232 1 1
Plasmodium vivax tubulin alpha chain, putative 0.0014 0 0.5
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0037 0.1036 0.5
Giardia lamblia Alpha-tubulin 0.0014 0 0.5
Schistosoma mansoni Fxna peptidase (M28 family) 0.0037 0.1036 0.1036
Leishmania major hypothetical protein, conserved 0.0037 0.1036 1
Plasmodium vivax tubulin gamma chain, putative 0.0014 0 0.5
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0232 1 1
Giardia lamblia Beta tubulin 0.0014 0 0.5
Giardia lamblia Beta tubulin 0.0014 0 0.5
Trypanosoma cruzi glutaminyl cyclase, putative 0.0037 0.1036 1
Plasmodium vivax tubulin alpha chain, putative 0.0014 0 0.5
Loa Loa (eye worm) leucyl aminopeptidase 0.0037 0.1036 0.1036
Entamoeba histolytica tubulin gamma chain 0.0014 0 0.5
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0037 0.1036 0.5
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0037 0.1036 0.1036
Brugia malayi FXNA 0.0037 0.1036 0.1036
Plasmodium falciparum alpha tubulin 1 0.0014 0 0.5
Giardia lamblia Alpha-tubulin 0.0014 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.1036 0.1036
Toxoplasma gondii hypothetical protein 0.0037 0.1036 1
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0037 0.1036 0.1036
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0037 0.1036 1
Leishmania major glutaminyl cyclase, putative 0.0037 0.1036 1
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0037 0.1036 0.1036
Giardia lamblia Beta tubulin 0.0014 0 0.5
Entamoeba histolytica tubulin alpha chain, putative 0.0014 0 0.5
Entamoeba histolytica tubulin family protein 0.0014 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0037 0.1036 0.5
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0037 0.1036 0.1036
Trypanosoma brucei glutaminyl cyclase, putative 0.0037 0.1036 1

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 225 ng ml-1 Cytotoxicity of the compound against IGROV tumor cell line ChEMBL. 10602713
ID50 (functional) = 225 ng ml-1 Cytotoxicity of the compound against IGROV tumor cell line ChEMBL. 10602713
ID50 (functional) = 1158 ng ml-1 Cytotoxicity of the compound against A 498 tumor cell line ChEMBL. 10602713
ID50 (functional) = 1158 ng ml-1 Cytotoxicity of the compound against A 498 tumor cell line ChEMBL. 10602713
ID50 (functional) = 1195 ng ml-1 Cytotoxicity of the compound against EVSA-T tumor cell line ChEMBL. 10602713
ID50 (functional) = 1195 ng ml-1 Cytotoxicity of the compound against EVSA-T tumor cell line ChEMBL. 10602713
ID50 (functional) = 1214 ng ml-1 Cytotoxicity of the compound against MCF-7 tumor cell line ChEMBL. 10602713
ID50 (functional) = 1214 ng ml-1 Cytotoxicity of the compound against MCF-7 tumor cell line ChEMBL. 10602713
ID50 (functional) = 1578 ng ml-1 Cytotoxicity of the compound against M19 tumor cell line ChEMBL. 10602713
ID50 (functional) = 1698 ng ml-1 Cytotoxicity of the compound against H 226 tumor cell line ChEMBL. 10602713
ID50 (functional) = 1698 ng ml-1 Cytotoxicity of the compound against H 226 tumor cell line ChEMBL. 10602713
ID50 (functional) = 2150 ng ml-1 Cytotoxicity of the compound against WIDR tumor cell line ChEMBL. 10602713
ID50 (functional) = 2150 ng ml-1 Cytotoxicity of the compound against WIDR tumor cell line ChEMBL. 10602713

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

1 literature reference was collected for this gene.

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