Detailed information for compound 1976400

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 612.745 | Formula: C32H36N8O3S
  • H donors: 2 H acceptors: 7 LogP: 2.77 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1CCN(CC1)C(=O)c1cccc(c1)CC(=O)Nc1nnc(s1)CCCCc1ccc(nn1)NC(=O)Cc1ccccc1
  • InChi: 1S/C32H36N8O3S/c1-39-16-18-40(19-17-39)31(43)25-11-7-10-24(20-25)22-29(42)34-32-38-37-30(44-32)13-6-5-12-26-14-15-27(36-35-26)33-28(41)21-23-8-3-2-4-9-23/h2-4,7-11,14-15,20H,5-6,12-13,16-19,21-22H2,1H3,(H,33,36,41)(H,34,38,42)
  • InChiKey: BRUXQOQOTDRIDS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glutaminase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
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
Toxoplasma gondii beta tubulin 0.0399 1 0.5
Plasmodium vivax tubulin beta chain, putative 0.0399 1 0.5
Trichomonas vaginalis tubulin alpha chain, putative 0.0399 1 1
Trypanosoma brucei beta tubulin 0.0399 1 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0399 1 0.5
Leishmania major beta tubulin 0.0399 1 0.5
Leishmania major beta tubulin 0.0399 1 0.5
Schistosoma mansoni tubulin subunit beta 0.0399 1 1
Trypanosoma brucei beta tubulin 0.0399 1 0.5
Trypanosoma cruzi beta tubulin, putative 0.0399 1 0.5
Brugia malayi beta-tubulin, identical 0.0399 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0399 1 1
Leishmania major beta tubulin 0.0399 1 0.5
Echinococcus multilocularis tubulin beta 1 chain 0.0399 1 0.5
Leishmania major beta tubulin 0.0399 1 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0399 1 0.5
Leishmania major beta tubulin 0.0399 1 0.5
Leishmania major beta tubulin 0.0399 1 0.5
Echinococcus multilocularis beta tubulin 0.0399 1 0.5
Loa Loa (eye worm) tubulin beta-1 chain 0.0399 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0399 1 0.5
Leishmania major beta tubulin 0.0399 1 0.5
Schistosoma mansoni tubulin subunit beta 0.0399 1 1
Giardia lamblia Beta tubulin 0.0399 1 0.5
Echinococcus multilocularis tubulin subunit beta 0.0399 1 0.5
Leishmania major beta tubulin 0.0399 1 0.5
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0399 1 0.5
Schistosoma mansoni tubulin subunit beta 0.0399 1 1
Giardia lamblia Beta tubulin 0.0399 1 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0399 1 0.5
Echinococcus granulosus beta tubulin 0.0399 1 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0399 1 1
Leishmania major beta tubulin 0.0399 1 0.5
Giardia lamblia Beta tubulin 0.0399 1 0.5
Echinococcus granulosus tubulin beta 4A class IVa 0.0399 1 0.5
Toxoplasma gondii beta-1 tubulin, putative 0.0399 1 0.5
Trypanosoma brucei beta tubulin 0.0399 1 0.5
Leishmania major beta tubulin 0.0399 1 0.5
Entamoeba histolytica tubulin family protein 0.0399 1 0.5
Leishmania major beta tubulin 0.0399 1 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0399 1 0.5
Loa Loa (eye worm) beta-tubulin 0.0399 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0399 1 0.5
Schistosoma mansoni tubulin subunit beta 0.0399 1 1
Echinococcus granulosus beta tubulin 0.0399 1 0.5
Loa Loa (eye worm) BEN-1 protein 0.0399 1 1
Toxoplasma gondii beta-tubulin, putative 0.0399 1 0.5
Loa Loa (eye worm) tubulin beta chain 0.0399 1 1
Leishmania major beta tubulin 0.0399 1 0.5
Echinococcus multilocularis beta tubulin 0.0399 1 0.5
Loa Loa (eye worm) tubulin beta-4 chain 0.0399 1 1
Leishmania major beta tubulin 0.0399 1 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0399 1 0.5
Loa Loa (eye worm) tubulin beta-2A chain 0.0399 1 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0399 1 1
Echinococcus granulosus tubulin beta 1 chain 0.0399 1 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0399 1 0.5
Leishmania major beta tubulin 0.0399 1 0.5
Entamoeba histolytica tubulin family protein 0.0399 1 0.5
Echinococcus granulosus tubulin subunit beta 0.0399 1 0.5
Plasmodium falciparum tubulin beta chain 0.0399 1 0.5
Leishmania major beta tubulin 0.0399 1 0.5
Leishmania major beta tubulin 0.0399 1 0.5
Trypanosoma brucei beta tubulin 0.0399 1 0.5
Leishmania major beta tubulin 0.0399 1 0.5
Loa Loa (eye worm) BEN-1 protein 0.0399 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0399 1 0.5
Leishmania major beta tubulin 0.0399 1 0.5
Trichomonas vaginalis tubulin, putative 0.0399 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0399 1 0.5
Schistosoma mansoni tubulin subunit beta 0.0399 1 1
Mycobacterium ulcerans glutaminase 0.033 0 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.0399 1 1
Schistosoma mansoni tubulin subunit beta 0.0399 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11 nM BindingDB_Patents: Enzyme Assay-Time Dependence. Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH. 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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