TDR Targets

Basic information

Technical information

TDR Targets ID: 1269704
Name: N-(3-methoxypropyl)-4-[[1-[(2-methylphenyl)me thyl]-2,4-dioxoquinazolin-3-yl]methyl]benzami de
MW: 471.548 | Formula: C28H29N3O4
H donors: 1 H acceptors: 3 LogP: 3.65 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COCCCNC(=O)c1ccc(cc1)Cn1c(=O)c2ccccc2n(c1=O)Cc1ccccc1C
InChi: 1S/C28H29N3O4/c1-20-8-3-4-9-23(20)19-30-25-11-6-5-10-24(25)27(33)31(28(30)34)18-21-12-14-22(15-13-21)26(32)29-16-7-17-35-2/h3-6,8-15H,7,16-19H2,1-2H3,(H,29,32)
InChiKey: YABWDEZEJOAKEH-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-(3-methoxypropyl)-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxo-quinazolin-3-yl]methyl]benzamide
N-(3-methoxypropyl)-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxo-3-quinazolinyl]methyl]benzamide
4-[[2,4-diketo-1-(2-methylbenzyl)quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide
SMR000130516
C260-1604
NCGC00106180-01
MLS000520102

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	huntingtin	Starlite/ChEMBL	No references
Homo sapiens	apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus	Huntingtin homolog	Get druggable targets OG5_132837	All targets in OG5_132837
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132837	All targets in OG5_132837
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132837	All targets in OG5_132837
Brugia malayi	hypothetical protein	Get druggable targets OG5_132837	All targets in OG5_132837
Onchocerca volvulus	Huntingtin homolog	Get druggable targets OG5_132837	All targets in OG5_132837

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	Peroxidase homolog	0.0166	0.4779	0.8842
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0083	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0083	0.0083
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0083	0.5
Brugia malayi	Blistered cuticle protein 3	0.0166	0.4779	0.8842
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0083	0.5
Brugia malayi	Cytochrome P450 family protein	0.0044	0.0121	0.0223
Loa Loa (eye worm)	hypothetical protein	0.0166	0.4779	0.4779
Loa Loa (eye worm)	hypothetical protein	0.0166	0.4779	0.4779
Onchocerca volvulus		0.0182	0.5405	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0083	0.5
Onchocerca volvulus		0.0166	0.4779	0.8842
Onchocerca volvulus	Huntingtin homolog	0.0148	0.4083	0.7554
Loa Loa (eye worm)	animal heme peroxidase	0.0166	0.4779	0.4779
Loa Loa (eye worm)	hypothetical protein	0.0166	0.4779	0.4779
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0083	0.0083
Brugia malayi	beta-lactamase family protein	0.0043	0.0083	0.0154
Loa Loa (eye worm)	hypothetical protein	0.0148	0.4083	0.4083
Loa Loa (eye worm)	cytochrome P450 family protein	0.0044	0.0121	0.0121
Onchocerca volvulus		0.0043	0.0083	0.0154
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0083	0.5
Brugia malayi	RNA, U transporter 1	0.0081	0.1504	0.2782
Onchocerca volvulus		0.0043	0.0083	0.0154
Echinococcus granulosus	peroxidasin	0.0166	0.4779	0.4779
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0083	0.0083
Onchocerca volvulus		0.0043	0.0083	0.0154
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0083	0.5
Schistosoma mansoni	peroxidasin	0.0166	0.4779	0.4779
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0083	0.0083
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0083	0.0083
Brugia malayi	beta-lactamase family protein	0.0043	0.0083	0.0154
Loa Loa (eye worm)	animal heme peroxidase	0.0166	0.4779	0.4779
Echinococcus multilocularis	peroxidasin	0.0166	0.4779	0.4779
Toxoplasma gondii	ABC1 family protein	0.0043	0.0083	1
Onchocerca volvulus		0.0166	0.4779	0.8842
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0083	0.0083
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0083	0.5
Loa Loa (eye worm)	hypothetical protein	0.0166	0.4779	0.4779
Brugia malayi	Animal haem peroxidase family protein	0.0166	0.4779	0.8842
Onchocerca volvulus	Peroxidasin homolog	0.0166	0.4779	0.8842
Schistosoma mansoni	hypothetical protein	0.0303	1	1
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0083	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0083	0.5
Loa Loa (eye worm)	blistered cuticle protein 3	0.0166	0.4779	0.4779
Brugia malayi	Peroxidasin	0.0166	0.4779	0.8842
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0083	0.5
Onchocerca volvulus	Dual oxidase homolog	0.0166	0.4779	0.8842
Brugia malayi	hypothetical protein	0.0148	0.4083	0.7554
Loa Loa (eye worm)	hypothetical protein	0.0166	0.4779	0.4779
Loa Loa (eye worm)	hypothetical protein	0.0182	0.5405	0.5405
Loa Loa (eye worm)	hypothetical protein	0.0166	0.4779	0.4779
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0083	0.0083
Loa Loa (eye worm)	animal heme peroxidase	0.0166	0.4779	0.4779
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0083	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0083	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0083	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0166	0.4779	0.8842
Loa Loa (eye worm)	hypothetical protein	0.0148	0.4083	0.4083
Brugia malayi	beta-lactamase	0.0043	0.0083	0.0154
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0083	0.0154
Loa Loa (eye worm)	hypothetical protein	0.0166	0.4779	0.4779
Onchocerca volvulus		0.0166	0.4779	0.8842
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0083	0.0083
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0083	0.0083
Trichomonas vaginalis	esterase, putative	0.0043	0.0083	0.5
Loa Loa (eye worm)	hypothetical protein	0.0166	0.4779	0.4779
Loa Loa (eye worm)	hypothetical protein	0.0166	0.4779	0.4779
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0083	0.0083
Onchocerca volvulus	Huntingtin homolog	0.0148	0.4083	0.7554
Loa Loa (eye worm)	hypothetical protein	0.0166	0.4779	0.4779
Onchocerca volvulus	Chorion peroxidase homolog	0.0166	0.4779	0.8842
Brugia malayi	Animal haem peroxidase family protein	0.0166	0.4779	0.8842
Loa Loa (eye worm)	hypothetical protein	0.0166	0.4779	0.4779
Echinococcus multilocularis	snurportin 1	0.0303	1	1
Loa Loa (eye worm)	hypothetical protein	0.0166	0.4779	0.4779
Leishmania major	hypothetical protein, conserved	0.0043	0.0083	0.5
Loa Loa (eye worm)	hypothetical protein	0.0166	0.4779	0.4779
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0083	0.5
Giardia lamblia	High cysteine protein	0.0041	0	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0083	0.0083
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0303	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0166	0.4779	0.8842
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0083	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.9053	1
Onchocerca volvulus	Peroxidasin homolog	0.0166	0.4779	0.8842
Mycobacterium ulcerans	lipase LipD	0.0043	0.0083	0.5
Brugia malayi	hypothetical protein	0.0166	0.4779	0.8842
Brugia malayi	Animal haem peroxidase family protein	0.0166	0.4779	0.8842
Brugia malayi	hypothetical protein	0.0182	0.5405	1
Loa Loa (eye worm)	animal heme peroxidase	0.0166	0.4779	0.4779
Schistosoma mansoni	peroxidasin	0.0166	0.4779	0.4779
Onchocerca volvulus	Peroxidase homolog	0.0166	0.4779	0.8842
Loa Loa (eye worm)	hypothetical protein	0.0166	0.4779	0.4779
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0083	0.0083

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 3.5481 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)	= 5.6234 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)	19.9526 uM	PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.5962 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	32.6427 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	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 (functional)	= 39.8107 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)	50.1187 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	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: CHEMBL1380102

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 1269704