TDR Targets

Basic information

Technical information

TDR Targets ID: 1281246
Name: N-[2,6-di(propan-2-yl)phenyl]-2-(2-oxoquinoxa lin-1-yl)acetamide
MW: 363.453 | Formula: C22H25N3O2
H donors: 1 H acceptors: 2 LogP: 4.04 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Cn1c(=O)cnc2c1cccc2)Nc1c(cccc1C(C)C)C(C)C
InChi: 1S/C22H25N3O2/c1-14(2)16-8-7-9-17(15(3)4)22(16)24-20(26)13-25-19-11-6-5-10-18(19)23-12-21(25)27/h5-12,14-15H,13H2,1-4H3,(H,24,26)
InChiKey: LKTDRHDWSCCTHF-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

N-(2,6-diisopropylphenyl)-2-(2-oxoquinoxalin-1-yl)acetamide
N-(2,6-diisopropylphenyl)-2-(2-oxo-1-quinoxalinyl)acetamide
N-(2,6-diisopropylphenyl)-2-(2-ketoquinoxalin-1-yl)acetamide
N-[2,6-di(propan-2-yl)phenyl]-2-(2-oxoquinoxalin-1-yl)ethanamide
MLS000334843
SMR000249601
ZINC03336169
T5310232

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	lysine (K)-specific demethylase 4E	Starlite/ChEMBL	No references

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	serine protein kinase ATM	0.0749	0.0835	0.0621
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.1076	0.1653	1
Giardia lamblia	GTOR	0.0898	0.1208	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0565	0.0373	0.1017
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.1731	0.3291	1
Toxoplasma gondii	FATC domain-containing protein	0.0749	0.0835	0.5528
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0898	0.1208	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0749	0.0835	0.198
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.4413	1	1
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0684	0.0673	0.4536
Echinococcus granulosus	serine protein kinase ATM	0.0749	0.0835	0.0621
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0898	0.1208	0.3671
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0898	0.1208	0.1003
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.1731	0.3291	0.3134
Trypanosoma cruzi	target of rapamycin kinase 3	0.0898	0.1208	0.3671
Loa Loa (eye worm)	phosphatidylinositol 3	0.0898	0.1208	0.6879
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0898	0.1208	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0898	0.1208	0.3199
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0898	0.1208	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0898	0.1208	0.3199
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Entamoeba histolytica	hypothetical protein	0.0749	0.0835	0.6189
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0898	0.1208	1
Leishmania major	hypothetical protein, conserved	0.1676	0.3154	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0898	0.1208	0.3831
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0507	0.0229	0.0695
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0898	0.1208	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1731	0.3291	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Loa Loa (eye worm)	hypothetical protein	0.0576	0.0403	0.1222
Loa Loa (eye worm)	hypothetical protein	0.0565	0.0373	0.1017
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0898	0.1208	0.3831
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0898	0.1208	0.1003
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0684	0.0673	0.3121
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0898	0.1208	0.6526
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0749	0.0835	0.3608
Trypanosoma cruzi	hypothetical protein, conserved	0.1503	0.2721	0.8269
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1731	0.3291	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1076	0.1653	1
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.1076	0.1653	0.524
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0898	0.1208	0.3831
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1731	0.3291	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0576	0.0403	0.1223
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0898	0.1208	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0565	0.0373	0.1017
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0749	0.0835	0.4258
Loa Loa (eye worm)	phosphatidylinositol 3	0.1076	0.1653	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.1731	0.3291	0.3134
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0898	0.1208	0.3831
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0749	0.0835	0.2537
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0898	0.1208	0.3671
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0898	0.1208	0.6879
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0749	0.0835	0.198

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (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)	35.4813 uM	PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (binding)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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

ChEMBL: CHEMBL1391848

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1281246