Detailed information for compound 1233711

Basic information

Technical information
  • TDR Targets ID: 1233711
  • Name: 2-(2-methylpropyl)-N-(3-morpholin-4-ylpropyl) -3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxami de
  • MW: 374.477 | Formula: C20H30N4O3
  • H donors: 3 H acceptors: 2 LogP: 1.91 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CC1Nc2ccc(cc2NC1=O)C(=O)NCCCN1CCOCC1)C
  • InChi: 1S/C20H30N4O3/c1-14(2)12-18-20(26)23-17-13-15(4-5-16(17)22-18)19(25)21-6-3-7-24-8-10-27-11-9-24/h4-5,13-14,18,22H,3,6-12H2,1-2H3,(H,21,25)(H,23,26)
  • InChiKey: SWKVZERFUNLQLU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-isobutyl-N-(3-morpholinopropyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
  • 2-isobutyl-3-keto-N-(3-morpholinopropyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glutaminase Starlite/ChEMBL No references
Homo sapiens sphingomyelin phosphodiesterase 1, acid lysosomal Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128629 All targets in OG5_128629
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
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
Trypanosoma cruzi aminopeptidase, putative 0.1003 0.2186 1
Loa Loa (eye worm) hypothetical protein 0.0353 0.0073 0.0082
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0353 0.0073 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.1003 0.2186 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.1003 0.2186 1
Echinococcus granulosus aminopeptidase N 0.3406 1 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.065 0.104 0.0975
Loa Loa (eye worm) hypothetical protein 0.065 0.104 0.1175
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0353 0.0073 0.0334
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.1003 0.2186 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.1003 0.2186 0.2129
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.065 0.104 0.4759
Echinococcus multilocularis aminopeptidase N 0.3406 1 1
Loa Loa (eye worm) hypothetical protein 0.0353 0.0073 0.0082
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0353 0.0073 0.5
Brugia malayi TATA binding protein associated factor 0.0353 0.0073 0.0073
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.1003 0.2186 0.2129
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.065 0.104 0.4578
Trypanosoma brucei Aminopeptidase M1, putative 0.1003 0.2186 1
Brugia malayi hypothetical protein 0.0353 0.0073 0.0073
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.1003 0.2186 1
Loa Loa (eye worm) hypothetical protein 0.065 0.104 0.1175
Brugia malayi Peptidase family M1 containing protein 0.0353 0.0073 0.0073
Loa Loa (eye worm) peptidase family M1 containing protein 0.2756 0.7886 0.8907
Loa Loa (eye worm) TATA binding protein associated factor 0.0353 0.0073 0.0082
Mycobacterium ulcerans aminopeptidase N PepN 0.0353 0.0073 0.0334
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.1003 0.2186 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.1003 0.2186 0.2129
Toxoplasma gondii aminopeptidase n, putative 0.0353 0.0073 0.5
Loa Loa (eye worm) aminopeptidase N 0.1003 0.2186 0.2469
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.1003 0.2186 1
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.1003 0.2186 1
Loa Loa (eye worm) hypothetical protein 0.2404 0.6741 0.7613
Loa Loa (eye worm) hypothetical protein 0.3054 0.8854 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.1003 0.2186 0.2129
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0353 0.0073 0.0334
Onchocerca volvulus 0.3406 1 1
Schistosoma mansoni aminopeptidase A (M01 family) 0.0353 0.0073 0.0334
Toxoplasma gondii aminopeptidase N protein 0.0353 0.0073 0.5
Brugia malayi Peptidase family M1 containing protein 0.1003 0.2186 0.2186
Echinococcus granulosus puromycin sensitive aminopeptidase 0.1003 0.2186 0.2129
Brugia malayi hypothetical protein 0.1003 0.2186 0.2186
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0353 0.0073 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.1003 0.2186 0.2129
Onchocerca volvulus 0.1003 0.2186 0.2129
Trypanosoma brucei Aminopeptidase M1, putative 0.1003 0.2186 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.1003 0.2186 1
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0353 0.0073 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.1003 0.2186 0.2129
Entamoeba histolytica aminopeptidase, putative 0.1003 0.2186 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0353 0.0073 0.0334
Mycobacterium ulcerans aminopeptidase N PepN 0.1003 0.2186 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.1003 0.2186 0.2129
Trypanosoma cruzi Aminopeptidase M1, putative 0.1003 0.2186 1
Loa Loa (eye worm) hypothetical protein 0.0353 0.0073 0.0082
Toxoplasma gondii aminopeptidase N, putative 0.0353 0.0073 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.1003 0.2186 0.2129
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0353 0.0073 0.0082
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.1003 0.2186 0.2129

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 195 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)] ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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