Detailed information for compound 57482

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 533.658 | Formula: C31H39N3O5
  • H donors: 1 H acceptors: 2 LogP: 2.83 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CCO[C@]1(C)CCN2C31CC1C(C2)(N(C3=O)C)CC2(C1(C)C)C(=O)Nc1c2ccc2c1OC=CC(O2)(C)C
  • InChi: 1S/C31H39N3O5/c1-8-14-38-28(6)11-13-34-18-29-17-30(27(4,5)21(29)16-31(28,34)25(36)33(29)7)19-9-10-20-23(22(19)32-24(30)35)37-15-12-26(2,3)39-20/h8-10,12,15,21H,1,11,13-14,16-18H2,2-7H3,(H,32,35)/t21?,28-,29?,30?,31?/m1/s1
  • InChiKey: LLKBTGUKELHRBH-QWTPYWAYSA-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
Mycobacterium ulcerans glutamine synthetase GlnA1 0.0531 1 1
Echinococcus granulosus glutamine synthetase 0.0269 0.0226 0.5
Mycobacterium tuberculosis Probable glutamine synthetase GlnA3 (glutamine synthase) (GS-I) 0.0395 0.4914 0.4914
Onchocerca volvulus Glutamine synthetase homolog 0.0269 0.0226 0.5
Wolbachia endosymbiont of Brugia malayi glutamine synthetase 0.0395 0.4914 0.5
Schistosoma mansoni glutamine synthetase bacteria 0.0395 0.4914 1
Loa Loa (eye worm) Gln-2 protein 0.0269 0.0226 0.5
Leishmania major glutamine synthetase, putative 0.0269 0.0226 0.5
Toxoplasma gondii glutamine synthetase, type I, putative 0.0531 1 0.5
Trypanosoma cruzi glutamine synthetase, putative 0.0269 0.0226 0.5
Trypanosoma cruzi glutamine synthetase, putative 0.0269 0.0226 0.5
Mycobacterium ulcerans glutamine synthetase 0.0531 1 1
Trypanosoma brucei glutamine synthetase, putative 0.0269 0.0226 0.5
Schistosoma mansoni glutamine synthetase bacteria 0.0395 0.4914 1
Plasmodium falciparum glutamine synthetase, putative 0.0531 1 0.5
Echinococcus multilocularis glutamine synthetase 0.0269 0.0226 0.5
Plasmodium vivax glutamine synthetase, putative 0.0531 1 0.5
Mycobacterium tuberculosis Probable glutamine synthetase GlnA2 (glutamine synthase) (GS-II) 0.0531 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 15 ug ml-1 In vitro inhibition against Caenorhabditis elegans motility for anthelmintic activity was measured ChEMBL. No reference
IC50 (functional) = 15 ug ml-1 In vitro inhibition against Caenorhabditis elegans motility for anthelmintic activity was measured ChEMBL. No reference
Reduction (functional) < 50 % Evaluated for the anthelmintic activity against Oesophagostomum columbianum in sheep at dose of 0.5 mg/kg ChEMBL. No reference
Reduction (functional) = 51 % Evaluated for the anthelmintic activity against Oesophagostomum columbianum in sheep at dose of 2 mg/kg; value ranges from 51-75% ChEMBL. No reference
Reduction (functional) = 91 % Evaluated for the anthelmintic activity against Haemonchus contortus in sheep at dose of 2 mg/kg; value ranges from 91-100% ChEMBL. No reference
Reduction (functional) = 91 % Evaluated for the anthelmintic activity against Haemonchus contortus in sheep at dose of 0.5 mg/kg; value ranges from 91-100% ChEMBL. No reference
Reduction (functional) = 91 % Evaluated for the anthelmintic activity against Ostertagia circumcincta in sheep at dose of 2 mg/kg; value ranges from 91-100% ChEMBL. No reference
Reduction (functional) = 91 % Evaluated for the anthelmintic activity against Ostertagia circumcincta in sheep at dose of 0.5 mg/kg; value ranges from 91-100% ChEMBL. No reference
Reduction (functional) = 91 % Evaluated for the anthelmintic activity against Trichostrongylus axei in sheep at dose of 2 mg/kg; value ranges from 91-100% ChEMBL. No reference
Reduction (functional) = 91 % Evaluated for the anthelmintic activity against Trichostrongylus axei in sheep at dose of 0.5 mg/kg; value ranges from 91-100% ChEMBL. No reference
Reduction (functional) = 91 % Evaluated for the anthelmintic activity against Trichostrongylus colubriformis in sheep at dose of 2 mg/kg; value ranges from 91-100% ChEMBL. No reference
Reduction (functional) = 91 % Evaluated for the anthelmintic activity against Trichostrongylus colubriformis in sheep at dose of 0.5 mg/kg; value ranges from 91-100% ChEMBL. No reference
Reduction (functional) = 91 % Evaluated for the anthelmintic activity against Cooperia species in sheep at dose of 2 mg/kg; value ranges from 91-100% ChEMBL. No reference
Reduction (functional) = 91 % Evaluated for the anthelmintic activity against Cooperia species in sheep at dose of 0.5 mg/kg; value ranges from 91-100% ChEMBL. No reference

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

No literature references available for this target.

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