Detailed information for compound 1639760

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 489.538 | Formula: C24H27NO8S
  • H donors: 5 H acceptors: 5 LogP: 0.12 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNCC[C@@H](c1cccs1)Oc1ccc(c2c1cccc2)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
  • InChi: 1S/C24H27NO8S/c1-25-11-10-17(18-7-4-12-34-18)31-15-8-9-16(14-6-3-2-5-13(14)15)32-24-21(28)19(26)20(27)22(33-24)23(29)30/h2-9,12,17,19-22,24-28H,10-11H2,1H3,(H,29,30)/t17-,19-,20-,21+,22-,24+/m0/s1
  • InChiKey: OBIZFSZXDHWUJZ-ANUWOGMRSA-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
Onchocerca volvulus Pyruvate kinase homolog 0.0032 0.0183 1
Echinococcus granulosus pyruvate kinase 0.0032 0.0183 0.0183
Brugia malayi GNS1/SUR4 family protein 0.0083 0.0779 1
Entamoeba histolytica hypothetical protein 0.0035 0.0213 1
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0191 0.2455
Mycobacterium leprae Probable pyruvate kinase PykA 0.0032 0.0183 0.5
Plasmodium falciparum long chain fatty acid elongation enzyme, putative 0.0083 0.0779 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.0032 0.0183 0.2349
Echinococcus granulosus geminin 0.0164 0.1734 0.1734
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0324 0.0324
Echinococcus multilocularis pyruvate kinase 0.0032 0.0183 0.0183
Loa Loa (eye worm) hypothetical protein 0.0866 1 1
Trichomonas vaginalis pyruvate kinase, putative 0.0032 0.0183 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0866 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0213 0.0213
Echinococcus multilocularis geminin 0.0164 0.1734 0.1734
Schistosoma mansoni pyruvate kinase 0.0032 0.0183 0.0183
Loa Loa (eye worm) hypothetical protein 0.0033 0.0191 0.0191
Loa Loa (eye worm) hypothetical protein 0.0048 0.0371 0.0371
Leishmania major fatty acid elongase, putative 0.0083 0.0779 1
Loa Loa (eye worm) pyruvate kinase-PB 0.0023 0.0068 0.0068
Plasmodium vivax pyruvate kinase, putative 0.0032 0.0183 0.2349
Loa Loa (eye worm) pyruvate kinase 0.0032 0.0183 0.0183
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0213 0.0213
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0324 0.0324
Brugia malayi Pyruvate kinase, muscle isozyme 0.0032 0.0183 0.2349
Leishmania major fatty acid elongase, putative 0.0083 0.0779 1
Loa Loa (eye worm) fatty acid elongation protein 3 0.0083 0.0779 0.0779
Toxoplasma gondii integral membrane protein, GNS1/SUR4 family protein, putative 0.0083 0.0779 1
Loa Loa (eye worm) pyruvate kinase 0.0032 0.0183 0.0183
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0866 1 1
Chlamydia trachomatis pyruvate kinase 0.0032 0.0183 0.5
Brugia malayi hypothetical protein 0.0035 0.0213 0.2733
Loa Loa (eye worm) pyruvate kinase 0.0032 0.0183 0.0183
Echinococcus granulosus pyruvate kinase 0.0032 0.0183 0.0183
Entamoeba histolytica hypothetical protein 0.0035 0.0213 1
Trypanosoma cruzi fatty acid elongase, putative 0.0083 0.0779 1
Trypanosoma cruzi fatty acid elongase, putative 0.0083 0.0779 1
Trypanosoma brucei pyruvate kinase 1, putative 0.0032 0.0183 0.2349
Plasmodium falciparum pyruvate kinase 0.0032 0.0183 0.2349
Mycobacterium ulcerans pyruvate kinase 0.0032 0.0183 0.5
Onchocerca volvulus Pyruvate kinase homolog 0.0032 0.0183 1
Toxoplasma gondii pyruvate kinase PyK1 0.0032 0.0183 0.2349
Brugia malayi Fatty acid elongation protein 3 0.0083 0.0779 1
Giardia lamblia Pyruvate kinase 0.0032 0.0183 0.5
Trichomonas vaginalis pyruvate kinase, putative 0.0032 0.0183 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0371 0.4763
Schistosoma mansoni hypothetical protein 0.0033 0.0191 0.0191
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0324 0.4161
Brugia malayi Pyruvate kinase, M2 isozyme 0.0032 0.0183 0.2349
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0324 0.0324
Trypanosoma cruzi fatty acid elongase, putative 0.0083 0.0779 1
Schistosoma mansoni hypothetical protein 0.0164 0.1734 0.1734
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0032 0.0183 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0324 0.0324
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0324 0.0324
Plasmodium vivax GNS1/SUR4 domain containing protein 0.0083 0.0779 1
Leishmania major pyruvate kinase 0.0032 0.0183 0.2349
Leishmania major pyruvate kinase 0.0032 0.0183 0.2349
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0324 0.0324
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0213 0.0213
Echinococcus multilocularis hormone sensitive lipase 0.0866 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0371 0.4763
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0324 0.0324
Toxoplasma gondii GNS1/SUR4 family protein 0.0083 0.0779 1
Echinococcus multilocularis pyruvate kinase 0.0025 0.0103 0.0103
Trypanosoma brucei Fatty acid elongase 0.0083 0.0779 1
Schistosoma mansoni hypothetical protein 0.0164 0.1734 0.1734
Loa Loa (eye worm) GNS1/SUR4 family protein 0.0083 0.0779 0.0779
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0866 1 1
Trypanosoma brucei pyruvate kinase 1 0.0032 0.0183 0.2349
Trypanosoma cruzi pyruvate kinase 2, putative 0.0032 0.0183 0.2349
Entamoeba histolytica hypothetical protein 0.0035 0.0213 1
Entamoeba histolytica hypothetical protein 0.0035 0.0213 1
Onchocerca volvulus Pyruvate kinase homolog 0.0032 0.0183 1
Plasmodium falciparum fatty acid elongation protein, GNS1/SUR4 family, putative 0.0083 0.0779 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0371 0.0371
Schistosoma mansoni pyruvate kinase 0.0032 0.0183 0.0183
Loa Loa (eye worm) hypothetical protein 0.0023 0.0068 0.0068
Echinococcus multilocularis pyruvate kinase 0.0032 0.0183 0.0183
Loa Loa (eye worm) hypothetical protein 0.0032 0.0183 0.0183
Trypanosoma cruzi fatty acid elongase, putative 0.0083 0.0779 1
Leishmania major fatty acid elongase, putative 0.0083 0.0779 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0324 0.0324
Schistosoma mansoni hypothetical protein 0.0035 0.0213 0.0213

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 3509 uM Ability to inhibit [3H]-mazindol binding to cloned human dopamine (DA) transporter ChEMBL. 15177457
Ki (binding) > 10000 uM Ability to inhibit [3H]-paroxetine binding to cloned human serotonin (5-HT) transporter ChEMBL. 15177457
Ki (binding) > 10000 uM Ability to inhibit [3H]-nisoxatine binding to cloned human norepinephrine (NE) transporter ChEMBL. 15177457

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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