TDR Targets

Basic information

Technical information

TDR Targets ID: 1316327
Name: 7-(2-morpholin-4-ylethyl)-6-sulfanylidene-5H- [1,3]dioxolo[4,5-g]quinazolin-8-one
MW: 335.378 | Formula: C15H17N3O4S
H donors: 1 H acceptors: 1 LogP: 0.7 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: S=c1[nH]c2cc3OCOc3cc2c(=O)n1CCN1CCOCC1
InChi: 1S/C15H17N3O4S/c19-14-10-7-12-13(22-9-21-12)8-11(10)16-15(23)18(14)2-1-17-3-5-20-6-4-17/h7-8H,1-6,9H2,(H,16,23)
InChiKey: NVOTTYYMEIBPJA-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

7-(2-morpholinoethyl)-6-thioxo-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
EU-0094500
7-(2-morpholin-4-ylethyl)-6-thioxo-6,7-dihydro[1,3]dioxolo[4,5-g]quinazolin-8(5H)-one
MLS000095342
SMR000030896

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Echinococcus granulosus	carboxylesterase 5A	0.0914	0.5489	1
Plasmodium vivax	hypothetical protein, conserved	0.0111	0	0.5
Schistosoma mansoni	BC026374 protein (S09 family)	0.0154	0.0298	0.0543
Echinococcus multilocularis	para nitrobenzyl esterase	0.0154	0.0298	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0298	0.0543
Brugia malayi	Carboxylesterase family protein	0.0914	0.5489	1
Onchocerca volvulus		0.0154	0.0298	1
Echinococcus granulosus	acetylcholinesterase	0.0914	0.5489	1
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0298	0.0543
Onchocerca volvulus		0.0154	0.0298	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0154	0.0298	0.0543
Loa Loa (eye worm)	carboxylesterase	0.0154	0.0298	0.0543
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0154	0.0298	0.0543
Echinococcus granulosus	BC026374 protein S09 family	0.0154	0.0298	0.0543
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0914	0.5489	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0154	0.0298	0.0543
Plasmodium falciparum	protoporphyrinogen oxidase	0.0111	0	0.5
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.1463	0.9242	1
Echinococcus granulosus	acetylcholinesterase	0.0914	0.5489	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0154	0.0298	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0914	0.5489	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0154	0.0298	0.0322
Onchocerca volvulus		0.0154	0.0298	1
Echinococcus multilocularis	acetylcholinesterase	0.0914	0.5489	1
Loa Loa (eye worm)	carboxylesterase	0.0914	0.5489	1
Plasmodium vivax	hypothetical protein, conserved	0.0111	0	0.5
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0111	0	0.5
Leishmania major	UDP-galactopyranose mutase	0.0111	0	0.5
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0111	0	0.5
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0154	0.0298	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0298	0.0543
Onchocerca volvulus		0.0154	0.0298	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0154	0.0298	0.0298
Echinococcus multilocularis	carboxylesterase 5A	0.0914	0.5489	1
Brugia malayi	Carboxylesterase family protein	0.0154	0.0298	0.0543
Loa Loa (eye worm)	carboxylesterase	0.0154	0.0298	0.0543
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0154	0.0298	0.5
Loa Loa (eye worm)	hypothetical protein	0.0914	0.5489	1
Schistosoma mansoni	gliotactin	0.0154	0.0298	0.0543
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0154	0.0298	0.0322
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0111	0	0.5
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0111	0	0.5
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0154	0.0298	0.0543
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0154	0.0298	0.0543
Echinococcus multilocularis	neuroligin	0.0154	0.0298	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0914	0.5489	1
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0111	0	0.5
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0111	0	0.5
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0111	0	0.5
Onchocerca volvulus		0.0154	0.0298	1
Brugia malayi	hypothetical protein	0.0154	0.0298	0.0543
Toxoplasma gondii	histone lysine-specific demethylase	0.0111	0	0.5
Brugia malayi	Carboxylesterase family protein	0.0154	0.0298	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0298	0.0543
Brugia malayi	Carboxylesterase family protein	0.0154	0.0298	0.0543
Brugia malayi	Carboxylesterase family protein	0.0914	0.5489	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0914	0.5489	1
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0298	0.0543
Schistosoma mansoni	acetylcholinesterase	0.0154	0.0298	0.0543
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0154	0.0298	0.0322
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0111	0	0.5
Brugia malayi	Carboxylesterase family protein	0.0154	0.0298	0.0543
Echinococcus granulosus	neuroligin	0.0154	0.0298	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0298	0.0543
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.1574	1	1
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0298	0.0543
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0154	0.0298	0.0543
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0154	0.0298	0.0543
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0111	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	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

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: CHEMBL1468373

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 1316327