TDR Targets

Basic information

Technical information

TDR Targets ID: 1284928
Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(4-chlor ophenyl)methyl]-2,4-dioxoquinazolin-3-yl]prop anamide
MW: 491.923 | Formula: C26H22ClN3O5
H donors: 1 H acceptors: 3 LogP: 3.49 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CCn1c(=O)n(Cc2ccc(cc2)Cl)c2c(c1=O)cccc2)NCc1ccc2c(c1)OCO2
InChi: 1S/C26H22ClN3O5/c27-19-8-5-17(6-9-19)15-30-21-4-2-1-3-20(21)25(32)29(26(30)33)12-11-24(31)28-14-18-7-10-22-23(13-18)35-16-34-22/h1-10,13H,11-12,14-16H2,(H,28,31)
InChiKey: PLVZQWQAOPEJRC-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-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(4-chlorophenyl)methyl]-2,4-dioxo-quinazolin-3-yl]propanamide
N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(4-chlorophenyl)methyl]-2,4-dioxo-3-quinazolinyl]propanamide
N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-chlorobenzyl)-2,4-diketo-quinazolin-3-yl]propionamide
C260-1374
NCGC00106386-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	thyroid hormone receptor, beta	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	expressed protein	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus multilocularis	thyroid hormone receptor alpha	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	Get druggable targets OG5_134830	All targets in OG5_134830
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma mansoni	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
Brugia malayi	photoreceptor-specific nuclear receptor	thyroid hormone receptor, beta	461 aa	414 aa	24.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.0274	0.1668	0.1166
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.0025	0.0025
Loa Loa (eye worm)	hexokinase type II	0.1289	0.9168	0.9168
Brugia malayi	hexokinase type II	0.041	0.2669	0.2669
Echinococcus granulosus	hexokinase	0.1289	0.9168	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.0103	0.0103
Trichomonas vaginalis	CAMK family protein kinase	0.0484	0.3219	0.3201
Schistosoma mansoni	hypothetical protein	0.0152	0.0763	0.0763
Schistosoma mansoni	serine/threonine protein kinase	0.0484	0.3219	0.3219
Trichomonas vaginalis	CAMK family protein kinase	0.0484	0.3219	0.3201
Echinococcus granulosus	hexokinase	0.1289	0.9168	1
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0484	0.3219	0.3381
Echinococcus multilocularis	hexokinase	0.1289	0.9168	1
Loa Loa (eye worm)	hexokinase	0.1289	0.9168	0.9168
Leishmania major	hexokinase, putative	0.1289	0.9168	1
Trichomonas vaginalis	glutaminase, putative	0.1401	1	1
Trichomonas vaginalis	Citrate lyase beta chain, putative	0.0126	0.0568	0.0543
Echinococcus multilocularis	hexokinase type 2	0.1289	0.9168	1
Entamoeba histolytica	hexokinase 1	0.1289	0.9168	1
Toxoplasma gondii	glucose-6-phosphate 1-dehydrogenase	0.0648	0.443	0.4817
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0103	0.0103
Mycobacterium ulcerans	glucose-6-phosphate 1-dehydrogenase	0.0992	0.6975	0.6793
Brugia malayi	hypothetical protein	0.0073	0.0181	0.0181
Echinococcus multilocularis	hexokinase	0.1289	0.9168	1
Echinococcus granulosus	glucose 6 phosphate 1 dehydrogenase	0.0992	0.6975	0.7607
Trichomonas vaginalis	6-phosphogluconolactonase, putative	0.1035	0.7289	0.7282
Mycobacterium tuberculosis	Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD)	0.0344	0.2184	1
Trypanosoma cruzi	glucose-6-phosphate 1-dehydrogenase, putative	0.0992	0.6975	0.76
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0196	0.1088	0.1187
Leishmania major	2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative	0.0126	0.0568	0.0592
Echinococcus multilocularis	citrate lyase subunit beta protein	0.0126	0.0568	0.0619
Brugia malayi	Hexokinase family protein	0.1289	0.9168	0.9168
Echinococcus multilocularis	caspase 3	0.0144	0.0701	0.0764
Schistosoma mansoni	caspase-3 (C14 family)	0.0196	0.1088	0.1088
Loa Loa (eye worm)	MH2 domain-containing protein	0.0485	0.3222	0.3222
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.0103	0.0103
Leishmania major	glucose-6-phosphate 1-dehydrogenase, putative	0.0992	0.6975	0.76
Onchocerca volvulus		0.1289	0.9168	1
Loa Loa (eye worm)	glutaminase 2	0.1401	1	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0027	0.0027
Trypanosoma cruzi	2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative	0.0126	0.0568	0.0592
Echinococcus multilocularis	caspase	0.0196	0.1088	0.1187
Brugia malayi	hexokinase	0.1289	0.9168	0.9168
Trypanosoma brucei	glucose-6-phosphate 1-dehydrogenase	0.0992	0.6975	0.76
Trypanosoma brucei	hypothetical protein, conserved	0.1091	0.7702	0.8396
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0052	0.0027	0.0027
Onchocerca volvulus		0.1289	0.9168	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0103	0.0103
Loa Loa (eye worm)	glucose-6-phosphate dehydrogenase	0.0992	0.6975	0.6975
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0025	0.0025
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0484	0.3219	0.3511
Loa Loa (eye worm)	transcription factor SMAD2	0.0485	0.3222	0.3222
Giardia lamblia	Glucose-6-phosphate 1-dehydrogenase	0.1035	0.7289	1
Echinococcus multilocularis	hexokinase	0.1289	0.9168	1
Chlamydia trachomatis	glucose-6-phosphate 1-dehydrogenase	0.0992	0.6975	0.5
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0196	0.1088	0.1187
Trypanosoma brucei	hexokinase	0.1289	0.9168	1
Trichomonas vaginalis	CAMK family protein kinase	0.0484	0.3219	0.3201
Schistosoma mansoni	glutaminase	0.1401	1	1
Leishmania major	hypothetical protein, conserved	0.1091	0.7702	0.8396
Echinococcus granulosus	caspase 2	0.0052	0.0027	0.0029
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0052	0.0027	0.0027
Brugia malayi	Hexokinase family protein	0.0809	0.5617	0.5617
Mycobacterium ulcerans	glutaminase	0.1401	1	1
Plasmodium falciparum	hexokinase	0.1289	0.9168	1
Brugia malayi	Hexokinase family protein	0.0399	0.2588	0.2588
Trypanosoma brucei	beta lactamase	0.0132	0.0613	0.0641
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0103	0.0103
Plasmodium falciparum	glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	0.1035	0.7289	0.7945
Onchocerca volvulus	Hexokinase homolog	0.0809	0.5617	0.6116
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.1035	0.7289	0.7282
Echinococcus granulosus	tar DNA binding protein	0.0063	0.0103	0.0113
Trichomonas vaginalis	CAMK family protein kinase	0.024	0.1411	0.1389
Trypanosoma cruzi	polo-like protein kinase, putative	0.0484	0.3219	0.3492
Brugia malayi	MH2 domain containing protein	0.0485	0.3222	0.3222
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0484	0.3219	0.3492
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0164	0.0853	0.0931
Onchocerca volvulus		0.1289	0.9168	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0073	0.0181	0.0197
Schistosoma mansoni	hexokinase	0.1289	0.9168	0.9168
Schistosoma mansoni	thyroid hormone receptor	0.0164	0.0853	0.0853
Loa Loa (eye worm)	hypothetical protein	0.0879	0.6139	0.6139
Entamoeba histolytica	hexokinase 2	0.1289	0.9168	1
Onchocerca volvulus		0.0809	0.5617	0.6116
Brugia malayi	Cell death protein 3 precursor	0.0052	0.0027	0.0027
Echinococcus granulosus	hexokinase type 2	0.1289	0.9168	1
Schistosoma mansoni	caspase-7 (C14 family)	0.0196	0.1088	0.1088
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.0103	0.0103
Schistosoma mansoni	thyroid hormone receptor	0.0164	0.0853	0.0853
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.0025	0.0025
Trypanosoma cruzi	hexokinase, putative	0.1289	0.9168	1
Plasmodium vivax	glucose-6-phosphate 1-dehydrogenase, putative	0.1035	0.7289	0.7945
Trypanosoma cruzi	Glucose-6-phosphate dehydrogenase, putative	0.0319	0.1999	0.2158
Mycobacterium tuberculosis	Class a beta-lactamase BlaC	0.0274	0.1668	0.6806
Loa Loa (eye worm)	hexokinase	0.0809	0.5617	0.5617
Schistosoma mansoni	hypothetical protein	0.0073	0.0181	0.0181
Treponema pallidum	hexokinase (hxk)	0.1289	0.9168	1
Trichomonas vaginalis	CAMK family protein kinase	0.0484	0.3219	0.3201
Echinococcus granulosus	caspase 8	0.0052	0.0027	0.0029
Toxoplasma gondii	glucose-6-phosphate 1-dehydrogenase	0.1035	0.7289	0.7945
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.0103	0.0113
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.0025	0.0025
Trypanosoma brucei	hexokinase, putative	0.1289	0.9168	1
Trichomonas vaginalis	CAMK family protein kinase	0.0484	0.3219	0.3201
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.1035	0.7289	0.7282
Loa Loa (eye worm)	RNA binding protein	0.0063	0.0103	0.0103
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0103	0.0103
Schistosoma mansoni	caspase-7 (C14 family)	0.0052	0.0027	0.0027
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqF	0.0132	0.0613	0.0279
Trypanosoma cruzi	hypothetical protein, conserved	0.1091	0.7702	0.8396
Mycobacterium ulcerans	glucose-6-phosphate 1-dehydrogenase	0.0648	0.443	0.4095
Echinococcus granulosus	citrate lyase subunit beta protein	0.0126	0.0568	0.0619
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0103	0.0103
Trichomonas vaginalis	CAMK family protein kinase	0.0484	0.3219	0.3201
Trichomonas vaginalis	CAMK family protein kinase	0.0484	0.3219	0.3201
Trichomonas vaginalis	CAMK family protein kinase	0.024	0.1411	0.1389
Schistosoma mansoni	glucose-6-phosphate 1-dehydrogenase	0.0992	0.6975	0.6975
Trypanosoma brucei	polo-like protein kinase	0.0484	0.3219	0.3492
Toxoplasma gondii	hexokinase	0.1289	0.9168	1
Brugia malayi	serine/threonine-protein kinase plk-2	0.0484	0.3219	0.3219
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0484	0.3219	0.3492
Echinococcus multilocularis	glucose 6 phosphate 1 dehydrogenase	0.0992	0.6975	0.7607
Mycobacterium ulcerans	lipoprotein LpqF	0.0132	0.0613	0.0048
Echinococcus granulosus	caspase	0.0196	0.1088	0.1187
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0073	0.0181	0.0197
Brugia malayi	glucose-6-phosphate dehydrogenase	0.0992	0.6975	0.6975
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQF	0.0132	0.0613	0.5
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0152	0.0763	0.0832
Leishmania major	hexokinase, putative	0.1289	0.9168	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0484	0.3219	0.3492
Plasmodium vivax	hexokinase, putative	0.1289	0.9168	1
Loa Loa (eye worm)	glutaminase	0.1401	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.1091	0.7702	0.8396
Loa Loa (eye worm)	hypothetical protein	0.041	0.2669	0.2669
Loa Loa (eye worm)	hexokinase	0.0399	0.2588	0.2588
Trypanosoma cruzi	2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative	0.0126	0.0568	0.0592
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0027	0.0027
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0152	0.0763	0.0832
Schistosoma mansoni	kinase	0.0246	0.1459	0.1459
Echinococcus granulosus	caspase 3	0.0144	0.0701	0.0764
Trypanosoma brucei	hexokinase	0.1289	0.9168	1
Brugia malayi	RNA binding protein	0.0063	0.0103	0.0103
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0484	0.3219	0.3219
Trypanosoma cruzi	glucose-6-phosphate 1-dehydrogenase, putative	0.0329	0.207	0.2235
Echinococcus granulosus	hexokinase	0.1289	0.9168	1
Loa Loa (eye worm)	hexokinase	0.1289	0.9168	0.9168
Echinococcus multilocularis	caspase 8	0.0052	0.0027	0.0029
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0484	0.3219	0.3511
Brugia malayi	TAR-binding protein	0.0063	0.0103	0.0103
Trypanosoma cruzi	hexokinase, putative	0.1289	0.9168	1
Loa Loa (eye worm)	hypothetical protein	0.041	0.2669	0.2669
Schistosoma mansoni	transcription factor LCR-F1	0.0073	0.0181	0.0181
Echinococcus multilocularis	caspase 2	0.0052	0.0027	0.0029

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.0006 um	PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	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: CHEMBL1396946

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 1284928