Detailed information for compound 508029

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1163.53 | Formula: C72H90N8O6
  • H donors: 6 H acceptors: 6 LogP: 8.16 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 3
  • SMILES: O[C@H]1CCN2[C@H]3[C@]4(O)CC/C=C\CCCCN5C[C@@]3(C[C@@]32CC[C@H]1OC[C@]12CN6CCCC/C=C\CC[C@@]([C@@H]2N2CCC[C@H]([C@@H](O3)CC2)O)(C=C([C@@H]1CC6)c1nccc2c1[nH]c1c2cccc1)O)[C@H](C(=C4)c1nccc2c1[nH]c1c2cccc1)CC5
  • InChi: 1S/C72H90N8O6/c81-58-22-17-37-79-40-29-61(58)86-72-32-23-60(85-47-69-46-78-36-16-8-3-1-5-13-30-70(83,66(69)79)42-53(55(69)27-39-78)63-65-51(25-34-74-63)49-19-10-12-21-57(49)76-65)59(82)28-41-80(72)67-68(44-72)45-77-35-15-7-4-2-6-14-31-71(67,84)43-52(54(68)26-38-77)62-64-50(24-33-73-62)48-18-9-11-20-56(48)75-64/h1-2,5-6,9-12,18-21,24-25,33-34,42-43,54-55,58-61,66-67,75-76,81-84H,3-4,7-8,13-17,22-23,26-32,35-41,44-47H2/b5-1-,6-2-/t54-,55-,58+,59-,60+,61-,66+,67+,68-,69+,70-,71-,72+/m0/s1
  • InChiKey: QBYWKABDYAEEIS-VZMZVYMRSA-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
Mycobacterium tuberculosis Probable glutamine synthetase GlnA2 (glutamine synthase) (GS-II) 0.00767805 0.264849 0.5
Leishmania major glutamine synthetase, putative 0.0114893 1 0.5
Brugia malayi Steroid receptor seven-up type 2 0.00630498 0 0.5
Brugia malayi nuclear receptor NHR-88 0.00630498 0 0.5
Plasmodium vivax glutamine synthetase, putative 0.00767805 0.264849 0.5
Brugia malayi nuclear hormone receptor 0.00630498 0 0.5
Toxoplasma gondii glutamine synthetase, type I, putative 0.00767805 0.264849 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.00630498 0 0.5
Mycobacterium ulcerans glutamine synthetase GlnA1 0.00767805 0.264849 0.5
Trypanosoma cruzi glutamine synthetase, putative 0.0114893 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.00630498 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.00630498 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.00630498 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.00630498 0 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.00630498 0 0.5
Onchocerca volvulus Glutamine synthetase homolog 0.00767805 0.264849 1
Brugia malayi ecdysteroid receptor 0.00630498 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.00630498 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.00630498 0 0.5
Mycobacterium ulcerans glutamine synthetase 0.00767805 0.264849 0.5
Loa Loa (eye worm) Gln-2 protein 0.00767805 0.264849 1
Mycobacterium leprae PROBABLE GLUTAMINE SYNTHETASE GLNA2 (GLUTAMINE SYNTHASE) (GS-II) 0.00767805 0.264849 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.00630498 0 0.5
Trypanosoma brucei glutamine synthetase, putative 0.0114893 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.00630498 0 0.5
Brugia malayi steroid hormone receptor 0.00630498 0 0.5
Trypanosoma cruzi glutamine synthetase, putative 0.0114893 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.00630498 0 0.5
Plasmodium falciparum glutamine synthetase, putative 0.00767805 0.264849 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.00630498 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.00630498 0 0.5
Schistosoma mansoni glutamine synthetase 1 2 (glutamate-amonia ligase) (gs) 0.0114893 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.00630498 0 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.00630498 0 0.5
Echinococcus multilocularis glutamine synthetase 0.0114893 1 1
Echinococcus granulosus glutamine synthetase 0.0114893 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 44 % Antibacterial activity against Mycobacterium tuberculosis H37Rv by microplate alamar blue assay ChEMBL. 18198837
Activity (functional) = 44 % Antibacterial activity against Mycobacterium tuberculosis H37Rv by microplate alamar blue assay ChEMBL. 18198837
IC50 (functional) = 1700 ng/ml Antimalarial activity against Plasmodium falciparum D6 ChEMBL. 15332848
IC50 (functional) = 2800 ng/ml Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 ChEMBL. 15332848
IC50 (functional) = 3 ug ml-1 Antibacterial activity against Cryptococcus neoformans ChEMBL. 15332848
IC50 (functional) = 4.2 ug ml-1 Antileishmanial activity against Leishmania donovani ChEMBL. 15332848
IC90 (functional) = 8.2 ug ml-1 Antileishmanial activity against Leishmania donovani ChEMBL. 15332848
Inhibition (binding) = 82 % Inhibition of human recombinant GSK3-beta assessed as incorporation of [33P]gammaATP into G2S peptide at 25 uM ChEMBL. 16872140
MIC (functional) = 2 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv ChEMBL. 15332848
Survival (functional) = 9 day Antimalarial activity against Plasmodium berghei infected in mice (Mus musculus) assessed as increase in survival of mice (Mus musculus) at 100 uM/kg ChEMBL. 19299148

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Leishmania donovani ChEMBL23 15332848
Plasmodium falciparum ChEMBL23 15332848
Cryptococcus neoformans ChEMBL23 15332848

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

2 literature references were collected for this gene.

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