TDR Targets

Basic information

Technical information

TDR Targets ID: 421842
Name: 3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-py rrolidin-1-ylpropyl)-1H-quinazoline-7-carboxa mide
MW: 436.504 | Formula: C24H28N4O4
H donors: 2 H acceptors: 3 LogP: 2.25 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)Cn1c(=O)[nH]c2c(c1=O)ccc(c2)C(=O)NCCCN1CCCC1
InChi: 1S/C24H28N4O4/c1-32-19-8-5-17(6-9-19)16-28-23(30)20-10-7-18(15-21(20)26-24(28)31)22(29)25-11-4-14-27-12-2-3-13-27/h5-10,15H,2-4,11-14,16H2,1H3,(H,25,29)(H,26,31)
InChiKey: BZMXPSQKENOGDN-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-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-[3-(1-pyrrolidinyl)propyl]-1H-quinazoline-7-carboxamide
2,4-diketo-3-p-anisyl-N-(3-pyrrolidinopropyl)-1H-quinazoline-7-carboxamide
3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-1-pyrrolidinylpropyl)-1H-quinazoline-7-carboxamide
2,4-diketo-3-(4-methoxybenzyl)-N-(3-pyrrolidin-1-ylpropyl)-1H-quinazoline-7-carboxamide
MLS000086774
SMR000022802
3-(4-methoxybenzyl)-2,4-dioxo-N-(3-pyrrolidin-1-ylpropyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	survival of motor neuron 2, centromeric	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Echinococcus multilocularis	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Echinococcus granulosus	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Brugia malayi	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873

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
Trypanosoma brucei	beta tubulin	0.0124	0.2908	0.5
Onchocerca volvulus		0.0058	0	0.5
Leishmania major	beta tubulin	0.0124	0.2908	0.5
Toxoplasma gondii	beta-1 tubulin, putative	0.0124	0.2908	0.5
Leishmania major	beta tubulin	0.0124	0.2908	0.5
Plasmodium vivax	tubulin beta chain, putative	0.0124	0.2908	0.5
Schistosoma mansoni	tubulin subunit beta	0.0124	0.2908	1
Echinococcus granulosus	survival motor neuron protein 1	0.0286	1	1
Entamoeba histolytica	tubulin family protein	0.0124	0.2908	0.5
Leishmania major	beta tubulin	0.0124	0.2908	0.5
Toxoplasma gondii	beta-tubulin, putative	0.0124	0.2908	0.5
Leishmania major	beta tubulin	0.0124	0.2908	0.5
Leishmania major	beta tubulin	0.0124	0.2908	0.5
Schistosoma mansoni	tubulin subunit beta	0.0124	0.2908	1
Giardia lamblia	Beta tubulin	0.0124	0.2908	0.5
Leishmania major	beta tubulin	0.0124	0.2908	0.5
Brugia malayi	beta-tubulin, identical	0.0124	0.2908	0.2908
Giardia lamblia	Beta tubulin	0.0124	0.2908	0.5
Leishmania major	beta tubulin	0.0124	0.2908	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0124	0.2908	0.5
Leishmania major	beta tubulin	0.0124	0.2908	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0124	0.2908	0.5
Leishmania major	beta tubulin	0.0124	0.2908	0.5
Schistosoma mansoni	tubulin subunit beta	0.0124	0.2908	1
Leishmania major	beta tubulin	0.0124	0.2908	0.5
Leishmania major	beta tubulin	0.0124	0.2908	0.5
Leishmania major	beta tubulin	0.0124	0.2908	0.5
Trichomonas vaginalis	tubulin alpha chain, putative	0.0124	0.2908	0.5
Entamoeba histolytica	tubulin family protein	0.0124	0.2908	0.5
Brugia malayi	Tubulin beta-1 chain	0.0124	0.2908	0.2908
Leishmania major	beta tubulin	0.0124	0.2908	0.5
Leishmania major	beta tubulin	0.0124	0.2908	0.5
Trypanosoma brucei	beta tubulin	0.0124	0.2908	0.5
Toxoplasma gondii	beta tubulin	0.0124	0.2908	0.5
Leishmania major	beta tubulin	0.0124	0.2908	0.5
Schistosoma mansoni	tubulin subunit beta	0.0124	0.2908	1
Trypanosoma brucei	beta tubulin	0.0124	0.2908	0.5
Trichomonas vaginalis	tubulin, putative	0.0124	0.2908	0.5
Schistosoma mansoni	tubulin subunit beta	0.0124	0.2908	1
Loa Loa (eye worm)	hypothetical protein	0.0286	1	1
Plasmodium falciparum	tubulin beta chain	0.0124	0.2908	0.5
Trichomonas vaginalis	tubulin gamma chain, putative	0.0124	0.2908	0.5
Echinococcus multilocularis	survival motor neuron protein 1	0.0286	1	1
Leishmania major	beta tubulin	0.0124	0.2908	0.5
Trypanosoma brucei	beta tubulin	0.0124	0.2908	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0124	0.2908	0.5
Schistosoma mansoni	tubulin subunit beta	0.0124	0.2908	1
Leishmania major	beta tubulin	0.0124	0.2908	0.5
Leishmania major	beta tubulin	0.0124	0.2908	0.5
Giardia lamblia	Beta tubulin	0.0124	0.2908	0.5
Trypanosoma cruzi	beta tubulin, putative	0.0124	0.2908	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 26.8 %	Inhibition of T-type calcium channel Cav3.1 with alpha1G subunit expressed in HEK293 cells at 100 uM by FDSS6000 assay	ChEMBL.	17035033
Inhibition (binding)	= 26.8 %	Inhibition of T-type calcium channel Cav3.1 with alpha1G subunit expressed in HEK293 cells at 100 uM by FDSS6000 assay	ChEMBL.	17035033
Potency (functional)	= 0.7079 um	PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 25.1189 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)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (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)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]	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 (binding)	= 44.6684 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	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: CHEMBL225012
PubChem: 3238409

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 421842