Detailed information for compound 1567326

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 878.052 | Formula: C43H75NO17
  • H donors: 4 H acceptors: 8 LogP: 4.89 Rotable bonds: 36
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCCCCCCCCCC(CCCCCCCCOCC(O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)C
  • InChi: 1S/C43H75NO17/c1-28(20-16-12-8-7-10-14-18-22-45)21-17-13-9-11-15-19-23-53-24-34(60-42-37(44-29(2)46)39(52)38(51)35(61-42)26-54-30(3)47)25-55-43-41(59-33(6)50)40(58-32(5)49)36(27-56-43)57-31(4)48/h28,34-43,45,51-52H,7-27H2,1-6H3,(H,44,46)/t28?,34?,35-,36-,37-,38-,39-,40+,41-,42-,43-/m1/s1
  • InChiKey: FFMBEIKXUPAZKE-BWHPGOSISA-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
Brugia malayi MH2 domain containing protein 0.001 0.0129 0.0316
Brugia malayi TAR-binding protein 0.0076 0.2095 0.5122
Plasmodium falciparum small ubiquitin-related modifier 0.0037 0.0932 0.0754
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2095 0.3546
Brugia malayi MH1 domain containing protein 0.001 0.0129 0.0316
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1468 0.2331
Entamoeba histolytica recQ family helicase, putative 0.0015 0.0296 0.3085
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1468 0.359
Brugia malayi Smad1 0.001 0.0129 0.0316
Entamoeba histolytica ubiquitin like protein 0.0037 0.0932 1
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0012 0.0193 0.011
Echinococcus granulosus tar DNA binding protein 0.0076 0.2095 0.3423
Loa Loa (eye worm) RecQ helicase 0.0029 0.0695 0.1677
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0129 0.0188
Echinococcus granulosus Small ubiquitin modifier 2 0.0037 0.0932 0.1397
Loa Loa (eye worm) hypothetical protein 0.0013 0.0222 0.0536
Entamoeba histolytica hypothetical protein 0.0013 0.0222 0.2275
Trypanosoma brucei small ubiquitin-related modifier 0.0037 0.0932 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0129 0.0188
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0012 0.0193 0.011
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.0932 1
Brugia malayi hypothetical protein 0.0013 0.0222 0.0543
Loa Loa (eye worm) MH2 domain-containing protein 0.0142 0.4091 0.9875
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0341 1 1
Trypanosoma cruzi small ubiquitin protein, putative 0.0037 0.0932 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1468 0.3545
Brugia malayi MH1 domain containing protein 0.001 0.0129 0.0316
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1468 0.2331
Giardia lamblia Sentrin 0.0037 0.0932 1
Schistosoma mansoni hypothetical protein 0.0202 0.5873 1
Loa Loa (eye worm) hypothetical protein 0.0006 0.002 0.0047
Schistosoma mansoni smad1 5 8 and 0.001 0.0129 0.0188
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0341 1 0.5
Brugia malayi MH2 domain containing protein 0.001 0.0129 0.0316
Loa Loa (eye worm) Smad1 0.001 0.0129 0.0313
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.0411 0.4288
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0193 0.0471
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0015 0.0296 0.3033
Schistosoma mansoni blooms syndrome DNA helicase 0.0023 0.0515 0.0846
Schistosoma mansoni DNA helicase recq5 0.0012 0.0193 0.0296
Echinococcus multilocularis Small ubiquitin modifier 2 0.0037 0.0932 0.1397
Echinococcus multilocularis geminin 0.0202 0.5873 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2095 0.3546
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0025 0.0591 0.0406
Echinococcus multilocularis ubiquitin 0.0013 0.0222 0.0161
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2095 0.3546
Trichomonas vaginalis DNA helicase recq1, putative 0.0029 0.0695 0.6655
Echinococcus multilocularis bloom syndrome protein 0.0029 0.0695 0.0984
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2095 0.5058
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0193 0.1896
Schistosoma mansoni Smad4 0.001 0.0129 0.0188
Brugia malayi Bloom's syndrome protein homolog 0.0029 0.0695 0.1698
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0341 1 1
Echinococcus granulosus geminin 0.0202 0.5873 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1468 0.2475
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0193 0.0471
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2095 0.5122
Schistosoma mansoni DNA helicase recq1 0.0012 0.0193 0.0296
Echinococcus granulosus ubiquitin 0.0013 0.0222 0.0161
Leishmania major small ubiquitin protein, putative 0.0037 0.0932 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1468 0.2331
Loa Loa (eye worm) hypothetical protein 0.0012 0.0193 0.0465
Brugia malayi MH2 domain containing protein 0.0142 0.4091 1
Plasmodium vivax small ubiquitin-related modifier, putative 0.0037 0.0932 0.092
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0012 0.0193 0.0465
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0193 0.1896
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2095 0.5058
Brugia malayi RNA binding protein 0.0076 0.2095 0.5122
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2095 0.3546
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0012 0.0193 0.011
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1468 0.2475
Treponema pallidum hypothetical protein 0.0341 1 1
Loa Loa (eye worm) hypothetical protein 0.0144 0.4142 1
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0341 1 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1468 0.2331
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2095 0.3546
Loa Loa (eye worm) RNA binding protein 0.0076 0.2095 0.5058
Trichomonas vaginalis DNA helicase recq, putative 0.0015 0.0296 0.1049
Schistosoma mansoni smad 0.001 0.0129 0.0188
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1468 0.2475
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0019 0.0418 0.0405
Brugia malayi Ubiquitin-like protein SMT3 0.0037 0.0932 0.2279
Onchocerca volvulus 0.0013 0.0222 0.5
Trichomonas vaginalis DNA helicase recq, putative 0.0029 0.0695 0.6655
Toxoplasma gondii small ubiquitin family modifier, putative 0.0037 0.0932 1
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0129 0.0313
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0129 0.0313
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0012 0.0193 0.011
Schistosoma mansoni smad1 5 8 and 0.001 0.0129 0.0188
Schistosoma mansoni ubiquitin-like protein sumo/smt3-related 0.0037 0.0932 0.1559
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2095 0.3423
Loa Loa (eye worm) SMO-1 protein 0.0037 0.0932 0.225
Schistosoma mansoni hypothetical protein 0.0202 0.5873 1
Loa Loa (eye worm) transcription factor SMAD2 0.0142 0.4091 0.9875
Echinococcus granulosus bloom syndrome protein 0.0029 0.0695 0.0984
Entamoeba histolytica recQ family DNA helicase 0.0006 0.002 0.0074
Trypanosoma cruzi small ubiquitin protein, putative 0.0037 0.0932 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7.3 uM Anticancer activity against human A549 cells by MTT assay ChEMBL. 22309916

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22309916

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

No literature references available for this target.

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