TDR Targets

Basic information

Technical information

TDR Targets ID: 1338023
Name: 2-[2,4-dioxo-3-(phenylmethyl)quinazolin-1-yl] -N-(5-methyl-1,2-oxazol-3-yl)acetamide
MW: 390.392 | Formula: C21H18N4O4
H donors: 1 H acceptors: 4 LogP: 2.39 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1cccc2)Nc1noc(c1)C
InChi: 1S/C21H18N4O4/c1-14-11-18(23-29-14)22-19(26)13-24-17-10-6-5-9-16(17)20(27)25(21(24)28)12-15-7-3-2-4-8-15/h2-11H,12-13H2,1H3,(H,22,23,26)
InChiKey: HSYYMTSXZFJKBQ-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

2-[2,4-dioxo-3-(phenylmethyl)quinazolin-1-yl]-N-(5-methylisoxazol-3-yl)acetamide
2-[2,4-dioxo-3-(phenylmethyl)-1-quinazolinyl]-N-(5-methyl-3-isoxazolyl)acetamide
2-[3-(benzyl)-2,4-diketo-quinazolin-1-yl]-N-(5-methylisoxazol-3-yl)acetamide
2-[2,4-dioxo-3-(phenylmethyl)quinazolin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)ethanamide
2-(3-benzyl-2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)-N-(5-methylisoxazol-3-yl)acetamide
MLS000044781
SMR000022891

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	arachidonate 15-lipoxygenase, type B	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma japonicum	IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma japonicum	ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma mansoni	lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Echinococcus granulosus	arachidonate 5 lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Echinococcus multilocularis	arachidonate 5 lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482

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
Onchocerca volvulus	Protein ultraspiracle homolog	0.0322	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0322	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0322	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0322	1	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0322	1	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0152	0.3779	0.3779
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0322	1	1
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0152	0.3779	0.3479
Brugia malayi	hypothetical protein	0.017	0.4445	0.4445
Brugia malayi	photoreceptor-specific nuclear receptor	0.0322	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0152	0.3779	0.3779
Loa Loa (eye worm)	hypothetical protein	0.017	0.4445	0.1071
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0322	1	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.017	0.4445	0.4177
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0322	1	1
Schistosoma mansoni	nuclear receptor	0.0152	0.3779	0.3779
Schistosoma mansoni	nuclear hormone receptor	0.0152	0.3779	0.3779
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0152	0.3779	0.3479
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0322	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0322	1	1
Echinococcus multilocularis	nuclear receptor nhr 48	0.0152	0.3779	0.3479
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0152	0.3779	0.3479
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0322	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0322	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0322	1	1
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0152	0.3779	0.3779
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0322	1	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0322	1	1
Loa Loa (eye worm)	hypothetical protein	0.0322	1	1
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0152	0.3779	0.3779
Brugia malayi	nuclear receptor RXR	0.017	0.4445	0.4445
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0322	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0322	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0322	1	1
Schistosoma mansoni	hypothetical protein	0.017	0.4464	0.4464
Echinococcus granulosus	ecdysone induced protein 78C	0.0322	1	1
Echinococcus granulosus	survival motor neuron protein 1	0.0238	0.6933	0.6785
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.046	0.046
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0322	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0322	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0152	0.3779	0.3479
Echinococcus granulosus	nuclear receptor nhr 48	0.0152	0.3779	0.3479
Loa Loa (eye worm)	hypothetical protein	0.017	0.4445	0.1071
Echinococcus multilocularis	FTZ F1 alpha	0.0322	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0152	0.3779	0.3779
Brugia malayi	nuclear receptor NHR-67	0.0152	0.3779	0.3779
Schistosoma mansoni	nuclear receptor	0.0152	0.3779	0.3779
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0322	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0322	1	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0322	1	1
Loa Loa (eye worm)	hypothetical protein	0.0322	1	1
Onchocerca volvulus		0.0152	0.3779	0.3779
Schistosoma mansoni	zinc finger protein	0.0152	0.3779	0.3779
Brugia malayi	tailless protein	0.0152	0.3779	0.3779
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0061	0.046	0.5
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0152	0.3779	0.3479
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0322	1	1
Brugia malayi	conserved hypotetical protein	0.0152	0.3779	0.3779
Brugia malayi	hypothetical protein	0.0152	0.3779	0.3779
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0322	1	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0322	1	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0238	0.6933	0.6785
Loa Loa (eye worm)	hypothetical protein	0.017	0.4445	0.1071
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0152	0.3779	0.3479
Echinococcus multilocularis	ecdysone induced protein 78C	0.0322	1	1
Brugia malayi	orphan nuclear receptor NR2E1	0.0152	0.3779	0.3779
Onchocerca volvulus		0.0322	1	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0152	0.3779	0.3779
Brugia malayi	hypothetical protein	0.0152	0.3779	0.3779
Schistosoma mansoni	lipoxygenase	0.01	0.1868	0.1868
Schistosoma mansoni	lipoxygenase	0.0142	0.3437	0.3437
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0142	0.3437	0.3121
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0322	1	1
Brugia malayi	nuclear receptor NHR-88	0.0322	1	1
Brugia malayi	hypothetical protein	0.0238	0.6933	0.6933
Loa Loa (eye worm)	hypothetical protein	0.0322	1	1
Loa Loa (eye worm)	hypothetical protein	0.0322	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0322	1	1
Schistosoma mansoni	nuclear receptor nhr-48	0.0152	0.3779	0.3779
Loa Loa (eye worm)	hypothetical protein	0.0322	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0322	1	1
Echinococcus granulosus	thyroid hormone receptor alpha	0.0152	0.3779	0.3479
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.017	0.4445	0.4445
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0152	0.3779	0.3479
Schistosoma mansoni	coup transcription factor	0.0322	1	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0142	0.3437	0.3121
Loa Loa (eye worm)	hypothetical protein	0.0322	1	1
Brugia malayi	nuclear hormone receptor	0.0322	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0322	1	1
Loa Loa (eye worm)	hypothetical protein	0.0238	0.6933	0.507
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0322	1	1
Brugia malayi	steroid hormone receptor	0.0322	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0322	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0322	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0322	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0322	1	1
Onchocerca volvulus	Bile acid receptor homolog	0.0322	1	1
Echinococcus multilocularis	geminin	0.017	0.4464	0.4198
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0322	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.0322	1	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.046	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0322	1	1
Brugia malayi	nuclear hormone receptor family member odr-7	0.0152	0.3779	0.3779
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.046	0.046
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0322	1	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.017	0.4445	0.4177
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.017	0.4445	0.1071
Brugia malayi	ecdysone receptor	0.0152	0.3779	0.3779
Brugia malayi	nuclear receptor NHR-88	0.0152	0.3779	0.3779
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.046	0.5
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0061	0.046	0.5
Loa Loa (eye worm)	hypothetical protein	0.017	0.4445	0.1071
Onchocerca volvulus		0.0152	0.3779	0.3779
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0152	0.3779	0.3779
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0322	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.017	0.4445	0.4445
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.046	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0322	1	1
Brugia malayi	nuclear hormone receptor	0.0152	0.3779	0.3779
Brugia malayi	hypothetical protein	0.017	0.4445	0.4445
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0152	0.3779	0.3479
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0322	1	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0152	0.3779	0.3479
Brugia malayi	Nuclear hormone receptor-like 1	0.017	0.4445	0.4445
Brugia malayi	Nuclear hormone receptor-like 1	0.0322	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0322	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0152	0.3779	0.3779
Loa Loa (eye worm)	hypothetical protein	0.017	0.4445	0.1071
Echinococcus granulosus	geminin	0.017	0.4464	0.4198
Loa Loa (eye worm)	hypothetical protein	0.0322	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0322	1	1
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0152	0.3779	0.3779
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0322	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0322	1	1
Loa Loa (eye worm)	hypothetical protein	0.0322	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0322	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0322	1	1
Schistosoma mansoni	hypothetical protein	0.017	0.4464	0.4464
Brugia malayi	Nuclear hormone receptor-like 1	0.017	0.4445	0.4445
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0322	1	1
Brugia malayi	nuclear receptor RXR	0.0152	0.3779	0.3779
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0322	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0322	1	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0061	0.046	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 67.68 uM	PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]	ChEMBL.	No reference
Potency (functional)	9.285 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 17.7828 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702]	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 89.1251 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	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

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: CHEMBL1430845

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.

Detailed information for compound 1338023