TDR Targets

Basic information

Technical information

TDR Targets ID: 781220
Name: N-butan-2-yl-3-(3,4-dimethylphenyl)-4-hydroxy -2-oxo-1H-quinazoline-4-carboxamide
MW: 367.442 | Formula: C21H25N3O3
H donors: 3 H acceptors: 3 LogP: 3.08 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCC(NC(=O)C1(O)N(C(=O)Nc2c1cccc2)c1ccc(c(c1)C)C)C
InChi: 1S/C21H25N3O3/c1-5-15(4)22-19(25)21(27)17-8-6-7-9-18(17)23-20(26)24(21)16-11-10-13(2)14(3)12-16/h6-12,15,27H,5H2,1-4H3,(H,22,25)(H,23,26)
InChiKey: GYAHORKMZOAYEE-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

3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-N-sec-butyl-1H-quinazoline-4-carboxamide
3-(3,4-dimethylphenyl)-4-hydroxy-2-keto-N-sec-butyl-1H-quinazoline-4-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.1373	0.1594
Schistosoma mansoni	glutamate receptor kainate	0.0034	0.0552	0.063
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0052	0.092	0.0905
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0034	0.0552	0.0538
Brugia malayi	Glutamate receptor 1 precursor	0.0034	0.0552	0.9841
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0	0.5
Entamoeba histolytica	hypothetical protein	0.0018	0.0203	0.5
Brugia malayi	hypothetical protein	0.0018	0.0203	0.2902
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.006	0.0044
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.006	0.0044
Schistosoma mansoni	glutamate receptor AMPA	0.0034	0.0552	0.063
Brugia malayi	Guanylyl cyclase protein 23	0.0018	0.0203	0.2902
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0088	0.1673	0.5
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0018	0.0203	0.2861
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0203	0.2861
Echinococcus granulosus	glutamate receptor 2	0.0052	0.092	0.0905
Trypanosoma cruzi	extracellular receptor, putative	0.0018	0.0203	0.5
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0018	0.0203	0.0188
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.056	1
Loa Loa (eye worm)	glutamate receptor 1	0.0034	0.0552	0.984
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0	0.5
Echinococcus multilocularis	Ribosomal protein S1, RNA binding domain	0.0034	0.0552	0.0538
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0018	0.0203	0.0188
Echinococcus multilocularis	tyrosine kinase	0.0018	0.0203	0.0188
Chlamydia trachomatis	glutamine binding protein	0.0088	0.1673	0.5
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0052	0.092	0.0905
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0052	0.092	0.0905
Echinococcus multilocularis	glutamate receptor 2	0.0052	0.092	0.0905
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0018	0.0203	0.2902
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0	0.5
Echinococcus multilocularis	nmda type glutamate receptor	0.0486	1	1
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0088	0.1673	0.5
Brugia malayi	metabotropic glutamate receptor type 2	0.0018	0.0203	0.2902
Brugia malayi	CXXC zinc finger family protein	0.0035	0.056	1
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0052	0.092	0.0905
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0052	0.092	0.0905
Schistosoma mansoni	cpg binding protein	0.0035	0.056	0.064
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0052	0.092	0.0905
Echinococcus multilocularis	nmda type glutamate receptor	0.0382	0.7814	0.781
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0203	0.2861
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0203	0.2861
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0203	0.2861
Schistosoma mansoni	tyrosine kinase	0.0018	0.0203	0.022
Schistosoma mansoni	cpg binding protein	0.0037	0.0602	0.0688
Brugia malayi	Receptor family ligand binding region containing protein	0.0018	0.0203	0.2902
Schistosoma mansoni	glutamate receptor NMDA	0.0416	0.853	1
Schistosoma mansoni	cpg binding protein	0.0037	0.0602	0.0688
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0088	0.1673	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0	0.5
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0088	0.1673	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0122	0.239	0.2377
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0203	0.2861
Brugia malayi	Glutamate receptor 2 precursor	0.0034	0.0552	0.9841
Schistosoma mansoni	hypothetical protein	0.0034	0.0552	0.063
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0	0.5
Schistosoma mansoni	glutamate receptor kainate	0.0034	0.0552	0.063
Echinococcus multilocularis	NMDA receptor	0.0034	0.0552	0.0538
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0018	0.0203	0.0188
Echinococcus multilocularis	glutamate receptor 2	0.0034	0.0552	0.0538
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0	0.5
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0018	0.0203	0.2861
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0018	0.0203	0.2902
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0018	0.0203	0.0188
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0018	0.0203	0.2861
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0034	0.0552	0.0538
Schistosoma mansoni	glutamate receptor NMDA	0.0034	0.0552	0.063
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.1209	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0203	0.2861
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0	0.5
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0034	0.0552	0.0538
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0018	0.0203	0.0188
Echinococcus granulosus	cpg binding protein	0.0037	0.0602	0.0587
Schistosoma mansoni	ATP-binding cassette transporter	0.0034	0.0552	0.063
Schistosoma mansoni	tyrosine kinase	0.0018	0.0203	0.022
Echinococcus multilocularis	cpg binding protein	0.0037	0.0602	0.0587
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0052	0.092	0.0905
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0	0.5
Schistosoma mansoni	protein kinase	0.0018	0.0203	0.022
Schistosoma mansoni	metabotropic glutamate receptor	0.0018	0.0203	0.022
Schistosoma mansoni	glutamate receptor kainate	0.0034	0.0552	0.063
Loa Loa (eye worm)	glutamate receptor 2	0.0034	0.0552	0.984
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0018	0.0203	0.2861
Loa Loa (eye worm)	glutamate receptor	0.0018	0.0203	0.2861
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0034	0.0552	0.0538
Brugia malayi	Receptor family ligand binding region containing protein	0.0018	0.0203	0.2902
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0052	0.092	0.0905
Schistosoma mansoni	metabotropic glutamate receptor	0.0018	0.0203	0.022
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0088	0.1673	0.5
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0034	0.0552	0.0538
Echinococcus granulosus	nmda type glutamate receptor	0.0382	0.7814	0.781
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0	0.5
Onchocerca volvulus		0.0035	0.056	1
Echinococcus granulosus	receptor type guanylyl cyclase	0.0018	0.0203	0.0188
Echinococcus granulosus	Ribosomal protein S1 RNA binding domain	0.0034	0.0552	0.0538
Trichomonas vaginalis	helicase, putative	0.0008	0	0.5
Leishmania major	extracellular receptor, putative	0.0018	0.0203	0.5
Echinococcus multilocularis	glutamate receptor 2	0.0018	0.0203	0.0188
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0018	0.0203	0.0188
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0034	0.0552	0.0538
Schistosoma mansoni	glutamate receptor AMPA	0.0034	0.0552	0.063
Echinococcus granulosus	tyrosine kinase	0.0018	0.0203	0.0188
Echinococcus granulosus	glutamate receptor 2	0.0018	0.0203	0.0188
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0018	0.0203	0.0188
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0203	0.2861
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0018	0.0203	0.2861
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0203	0.2861
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0	0.5
Echinococcus granulosus	glutamate receptor NMDA	0.0364	0.7446	0.7442
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0034	0.0552	0.0538
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0	0.5
Echinococcus multilocularis	glutamate receptor NMDA	0.0364	0.7446	0.7442
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0018	0.0203	0.2861
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0203	0.2861

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 1 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	4.4668 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	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

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

ChEMBL: CHEMBL1410655
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 781220