TDR Targets

Basic information

Technical information

TDR Targets ID: 1323079
Name: N-(2,4-dimethoxyphenyl)-4-oxo-3-(oxolan-2-ylm ethyl)-2-sulfanylidene-1H-quinazoline-7-carbo xamide
MW: 441.5 | Formula: C22H23N3O5S
H donors: 2 H acceptors: 2 LogP: 2.41 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(OC)ccc1NC(=O)c1ccc2c(c1)[nH]c(=S)n(c2=O)CC1CCCO1
InChi: 1S/C22H23N3O5S/c1-28-14-6-8-17(19(11-14)29-2)23-20(26)13-5-7-16-18(10-13)24-22(31)25(21(16)27)12-15-4-3-9-30-15/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,23,26)(H,24,31)
InChiKey: GALXMHNCUFRQJX-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-(2,4-dimethoxyphenyl)-4-oxo-3-(tetrahydrofuran-2-ylmethyl)-2-thioxo-1H-quinazoline-7-carboxamide
N-(2,4-dimethoxyphenyl)-4-oxo-3-(2-tetrahydrofuranylmethyl)-2-thioxo-1H-quinazoline-7-carboxamide
N-(2,4-dimethoxyphenyl)-4-keto-3-(tetrahydrofurfuryl)-2-thioxo-1H-quinazoline-7-carboxamide
Oprea1_238215

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	ubiquitin specific peptidase 1	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
Onchocerca volvulus	Cathepsin F homolog	0.0135	0.2303	1
Entamoeba histolytica	cysteine protease, putative	0.0076	0.0934	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0095	0.1369	0.4427
Entamoeba histolytica	cysteine protease, putative	0.0135	0.2303	1
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0076	0.0934	0.4054
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0135	0.2303	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0135	0.2303	0.2303
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0169	0.3093	0.3093
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135	0.2303	0.6341
Trypanosoma cruzi	cysteine peptidase, putative	0.0135	0.2303	0.2303
Trypanosoma cruzi	cysteine peptidase, putative	0.004	0.0103	0.0103
Plasmodium vivax	vivapain-3	0.0076	0.0934	0.4054
Echinococcus multilocularis	cathepsin b	0.0467	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135	0.2303	0.6341
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.2303	0.7446
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0076	0.0934	0.0934
Loa Loa (eye worm)	hypothetical protein	0.0135	0.2303	0.2303
Entamoeba histolytica	cysteine protease, putative	0.0076	0.0934	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0076	0.0934	0.4054
Echinococcus multilocularis	cathepsin b	0.0467	1	1
Entamoeba histolytica	cysteine protease, putative	0.0076	0.0934	0.4054
Trypanosoma cruzi	cysteine peptidase, putative	0.0135	0.2303	0.2303
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0169	0.3093	0.3093
Trypanosoma cruzi	cysteine proteinase, putative	0.0076	0.0934	0.0934
Brugia malayi	Papain family cysteine protease containing protein	0.0135	0.2303	0.2303
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.2303	0.7446
Loa Loa (eye worm)	hypothetical protein	0.0467	1	1
Echinococcus granulosus	cathepsin b	0.0467	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0169	0.3093	1
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.004	0.0103	0.0103
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1369	0.1369
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0135	0.2303	0.2303
Onchocerca volvulus		0.0135	0.2303	1
Trypanosoma cruzi	cysteine protease, putative	0.0076	0.0934	0.0934
Echinococcus multilocularis	cysteine protease	0.0135	0.2303	0.2303
Entamoeba histolytica	cysteine protease, putative	0.0076	0.0934	0.4054
Echinococcus multilocularis	cathepsin L cysteine protease	0.0135	0.2303	0.2303
Loa Loa (eye worm)	hypothetical protein	0.004	0.0103	0.0103
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.2303	0.7446
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.2303	0.7446
Entamoeba histolytica	cysteine proteinase, putative	0.0135	0.2303	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.2303	0.7446
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0095	0.1369	0.1369
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.2303	0.7446
Loa Loa (eye worm)	hypothetical protein	0.004	0.0103	0.0103
Plasmodium vivax	unspecified product	0.004	0.0103	0.0448
Brugia malayi	Cathepsin L-like precursor	0.0135	0.2303	0.2303
Entamoeba histolytica	cysteine proteinase, putative	0.0076	0.0934	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0076	0.0934	0.4054
Onchocerca volvulus		0.0095	0.1369	0.5946
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.004	0.0103	0.0103
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0135	0.2303	0.2303
Giardia lamblia	Cathepsin B precursor	0.0169	0.3093	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0076	0.0934	0.0934
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135	0.2303	0.6341
Loa Loa (eye worm)	cysteine protease	0.0135	0.2303	0.2303
Brugia malayi	cathepsin L-like precursor	0.0095	0.1369	0.1369
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0095	0.1369	0.1369
Entamoeba histolytica	cysteine protease, putative	0.0076	0.0934	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0095	0.1369	0.4427
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0076	0.0934	0.3018
Brugia malayi	Cathepsin L-like precursor	0.0135	0.2303	0.2303
Onchocerca volvulus		0.0135	0.2303	1
Entamoeba histolytica	cysteine protease, putative	0.0076	0.0934	0.4054
Echinococcus granulosus	cathepsin l1	0.0135	0.2303	0.2303
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.2303	0.7446
Brugia malayi	Cathepsin L-like precursor	0.0095	0.1369	0.1369
Schistosoma mansoni	cathepsin F (C01 family)	0.0095	0.1369	0.1369
Onchocerca volvulus		0.0135	0.2303	1
Brugia malayi	Cathepsin L-like precursor	0.004	0.0103	0.0103
Brugia malayi	Papain family cysteine protease containing protein	0.0076	0.0934	0.0934
Brugia malayi	Cathepsin L-like precursor	0.0095	0.1369	0.1369
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.2303	0.7446
Onchocerca volvulus	Cathepsin L homolog	0.0135	0.2303	1
Echinococcus multilocularis	cathepsin L	0.0076	0.0934	0.0934
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.2303	0.7446
Entamoeba histolytica	cysteine proteinase, putative	0.0076	0.0934	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.2303	0.7446
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0135	0.2303	1
Echinococcus granulosus	cathepsin b	0.0467	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0076	0.0934	0.0934
Echinococcus multilocularis	cysteine protease	0.0135	0.2303	0.2303
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1369	0.1369
Echinococcus granulosus	cathepsin L cysteine protease	0.0076	0.0934	0.0934
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0135	0.2303	0.2303
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135	0.2303	0.6341
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0135	0.2303	0.2303
Plasmodium vivax	vivapain-1	0.0076	0.0934	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135	0.2303	0.6341
Plasmodium vivax	vivapain-2	0.0135	0.2303	1
Plasmodium vivax	vivapain-2	0.0135	0.2303	1
Brugia malayi	Cathepsin L-like precursor	0.0135	0.2303	0.2303
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1369	0.1369
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0076	0.0934	0.3018
Loa Loa (eye worm)	hypothetical protein	0.004	0.0103	0.0103
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0467	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0135	0.2303	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0467	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0135	0.2303	0.7446
Brugia malayi	Cathepsin L-like precursor	0.0135	0.2303	0.2303
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0076	0.0934	0.0934
Echinococcus granulosus	cathepsin l1	0.0095	0.1369	0.1369
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.2303	0.7446
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0135	0.2303	0.2303
Entamoeba histolytica	cysteine proteinase, putative	0.0135	0.2303	1
Brugia malayi	Cathepsin L-like precursor	0.0135	0.2303	0.2303
Brugia malayi	Papain family cysteine protease containing protein	0.0076	0.0934	0.0934
Echinococcus multilocularis	cathepsin L cysteine protease	0.0135	0.2303	0.2303
Entamoeba histolytica	cysteine protease, putative	0.0076	0.0934	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0076	0.0934	0.4054
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0169	0.3093	1
Onchocerca volvulus		0.0135	0.2303	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0135	0.2303	0.2303
Trypanosoma cruzi	cruzipain precursor, putative	0.004	0.0103	0.0103
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0169	0.3093	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135	0.2303	0.6341
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.2303	0.7446
Toxoplasma gondii	cathepsin B	0.0169	0.3093	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0076	0.0934	0.0934
Entamoeba histolytica	cysteine proteinase, putative	0.0076	0.0934	0.4054
Entamoeba histolytica	cysteine proteinase 1, putative	0.0076	0.0934	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.2303	0.7446
Entamoeba histolytica	cysteine proteinase, putative	0.0095	0.1369	0.5946
Schistosoma mansoni	cathepsin F (C01 family)	0.0135	0.2303	0.2303
Trypanosoma cruzi	cysteine peptidase, putative	0.0135	0.2303	0.2303
Trypanosoma cruzi	cruzipain precursor, putative	0.0135	0.2303	0.2303
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0135	0.2303	0.7446
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135	0.2303	0.6341
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135	0.2303	0.6341
Echinococcus granulosus	cysteine protease	0.0076	0.0934	0.0934
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0467	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.2303	0.7446
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0135	0.2303	0.2303
Entamoeba histolytica	cysteine proteinase 2	0.0076	0.0934	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.2303	0.7446
Loa Loa (eye worm)	fibroinase	0.0135	0.2303	0.2303
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135	0.2303	0.6341
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.2303	0.7446
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.2303	0.7446
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.2303	0.7446
Plasmodium vivax	unspecified product	0.0076	0.0934	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135	0.2303	0.6341
Giardia lamblia	Cathepsin B precursor	0.0169	0.3093	1
Giardia lamblia	Cathepsin B precursor	0.0169	0.3093	1
Entamoeba histolytica	cysteine proteinase, putative	0.0076	0.0934	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.2303	0.7446
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.2303	0.7446
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135	0.2303	0.6341
Onchocerca volvulus		0.0135	0.2303	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0467	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0467	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.2303	0.7446
Brugia malayi	Cathepsin L-like precursor	0.0135	0.2303	0.2303
Entamoeba histolytica	cysteine protease, putative	0.0076	0.0934	0.4054
Echinococcus granulosus	cathepsin L	0.0076	0.0934	0.0934
Entamoeba histolytica	cysteine protease, putative	0.0076	0.0934	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.2303	0.7446
Schistosoma mansoni	cathepsin s	0.004	0.0103	0.0103
Onchocerca volvulus		0.0135	0.2303	1
Entamoeba histolytica	cysteine protease, putative	0.0076	0.0934	0.4054
Brugia malayi	cathepsin F-like cysteine proteinase	0.004	0.0103	0.0103
Toxoplasma gondii	cathepsin CPL	0.0135	0.2303	0.7446
Loa Loa (eye worm)	cathepsin B	0.0169	0.3093	0.3093
Loa Loa (eye worm)	ctsf protein	0.0135	0.2303	0.2303
Onchocerca volvulus		0.0135	0.2303	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0076	0.0934	0.0934
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.2303	0.7446
Onchocerca volvulus	Cathepsin L homolog	0.0135	0.2303	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 3.9811 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.5878 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143]	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: CHEMBL1432782

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 1323079