Detailed information for compound 630245

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 361.44 | Formula: C21H23N5O
  • H donors: 0 H acceptors: 2 LogP: 3.66 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/N=C/N(c1ccc(cc1)C)CC(=O)N1CCN(CC1)c1ccccc1
  • InChi: 1S/C21H23N5O/c1-18-7-9-20(10-8-18)26(17-23-16-22)15-21(27)25-13-11-24(12-14-25)19-5-3-2-4-6-19/h2-10,17H,11-15H2,1H3/b23-17+
  • InChiKey: ZOODZPXDUJEASP-HAVVHWLPSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
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
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Trichomonas vaginalis glutaminase, putative 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
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0153 0 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.1736 0.912 0.912
Loa Loa (eye worm) glutaminase 2 0.033 0.1022 0.112
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0153 0 0.5
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0153 0 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.1889 1 1
Brugia malayi glutaminase DH11.1 0.033 0.1022 0.112
Plasmodium falciparum stearoyl-CoA desaturase 0.1736 0.912 0.5
Echinococcus granulosus Fatty acid desaturase type 1 0.0153 0 0.5
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0153 0 0.5
Trypanosoma brucei fatty acid desaturase, putative 0.1889 1 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0153 0 0.5
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0153 0 0.5
Mycobacterium ulcerans glutaminase 0.033 0.1022 1
Onchocerca volvulus 0.1889 1 1
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0153 0 0.5
Onchocerca volvulus 0.1889 1 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.1736 0.912 0.5
Leishmania major fatty-acid desaturase, putative 0.1889 1 1
Loa Loa (eye worm) acyl-CoA desaturase 0.1736 0.912 1
Schistosoma mansoni glutaminase 0.033 0.1022 1
Mycobacterium tuberculosis Probable conserved membrane protein 0.0153 0 0.5
Brugia malayi acyl-CoA desaturase 0.1736 0.912 1
Trichomonas vaginalis glutaminase, putative 0.033 0.1022 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.1736 0.912 0.912
Loa Loa (eye worm) glutaminase 0.033 0.1022 0.112

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.