TDR Targets

Basic information

Technical information

TDR Targets ID: 1349620
Name: 6-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4- (3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]- 1H-pyrimidine-2,4-dione
MW: 470.545 | Formula: C22H26N6O4S
H donors: 2 H acceptors: 7 LogP: 2.86 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1)n1c(SCC(=O)N2CCCCCC2)nnc1Cc1cc(O)nc(n1)O
InChi: 1S/C22H26N6O4S/c1-32-17-8-6-7-16(13-17)28-18(11-15-12-19(29)24-21(31)23-15)25-26-22(28)33-14-20(30)27-9-4-2-3-5-10-27/h6-8,12-13H,2-5,9-11,14H2,1H3,(H2,23,24,29,31)
InChiKey: FUAGSFZXJCQHSI-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

6-[[5-[2-(azepan-1-yl)-2-oxo-ethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
6-[[5-[[2-(1-azepanyl)-2-oxoethyl]thio]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
6-[[5-[[2-(azepan-1-yl)-2-keto-ethyl]thio]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]uracil
MLS000117316
SMR000094266

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	heat shock protein 83-1	0.0046	0.1724	1
Echinococcus multilocularis	chromobox protein 1	0.0071	0.339	1
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.092	0.1506
Leishmania major	heat shock protein 83-1	0.0046	0.1724	1
Echinococcus granulosus	endoplasmin	0.0043	0.1542	0.3057
Giardia lamblia	Grp94/Hsp90	0.0043	0.1542	0.5748
Trypanosoma brucei	heat shock protein 90, putative	0.0046	0.1724	1
Brugia malayi	RNA binding protein	0.0063	0.2859	0.8005
Trichomonas vaginalis	heat shock protein, putative	0.0046	0.1724	0.4272
Trichomonas vaginalis	endoplasmin, putative	0.0033	0.0911	0.1474
Trichomonas vaginalis	rotamase, putative	0.0033	0.092	0.1506
Loa Loa (eye worm)	Pin1-type peptidyl-prolyl cis-trans isomerase	0.0033	0.092	0.072
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2348	0.6087
Schistosoma mansoni	endoplasmin	0.0046	0.1724	0.3742
Toxoplasma gondii	heat shock protein 90, putative	0.0046	0.1724	0.1074
Toxoplasma gondii	heat shock protein HSP90	0.0046	0.1724	0.1074
Trichomonas vaginalis	heat shock protein, putative	0.0033	0.0911	0.1474
Plasmodium vivax	endoplasmin, putative	0.0046	0.1724	0.1074
Trypanosoma brucei	Heat shock protein 83, putative	0.0046	0.1724	1
Brugia malayi	chromobox protein homolog 3	0.004	0.1354	0.2351
Brugia malayi	TAR-binding protein	0.0063	0.2859	0.8005
Echinococcus granulosus	chromobox protein 1	0.0071	0.339	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.1985	0.4722
Plasmodium falciparum	endoplasmin, putative	0.0033	0.0911	0.045
Trypanosoma brucei	heat shock protein, putative	0.0046	0.1724	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.2348	0.6087
Echinococcus multilocularis	chromobox protein 1	0.0071	0.339	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.2348	0.6087
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0043	0.1542	0.5
Brugia malayi	heat shock protein 90	0.0046	0.1724	0.3742
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.1354	0.2999
Schistosoma mansoni	endoplasmin	0.0046	0.1724	0.3742
Trypanosoma brucei	heat shock protein, putative	0.0046	0.1724	1
Trichomonas vaginalis	chromobox protein, putative	0.0071	0.339	1
Leishmania major	heat shock protein 83-1	0.0046	0.1724	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0046	0.1724	1
Trypanosoma cruzi	heat shock protein, putative	0.003	0.0729	0.4226
Echinococcus granulosus	tar DNA binding protein	0.0063	0.2859	0.8005
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2348	0.6087
Schistosoma mansoni	chromobox protein	0.0071	0.339	1
Mycobacterium ulcerans	heat shock protein 90	0.0043	0.1542	0.5
Leishmania major	heat shock protein 83-1	0.0046	0.1724	1
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.2859	0.8005
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2859	0.8005
Loa Loa (eye worm)	hypothetical protein	0.005	0.1985	0.4722
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2859	0.8005
Toxoplasma gondii	Hsp90 domain-containing protein	0.0173	1	1
Echinococcus granulosus	heat shock protein 90	0.0039	0.1296	0.2131
Brugia malayi	Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1	0.0033	0.092	0.072
Echinococcus multilocularis	heat shock protein 90	0.0039	0.1296	0.2131
Onchocerca volvulus		0.0031	0.0793	0.0787
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, putative	0.0032	0.0869	0.1413
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0964	0.0885
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.004	0.1354	0.7604
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0046	0.1724	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2859	0.8005
Toxoplasma gondii	peptidylprolyl isomerase	0.0032	0.0869	0.0152
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.2348	0.6087
Schistosoma mansoni	heat shock protein	0.0046	0.1724	0.3742
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0964	0.0885
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.1354	0.2999
Loa Loa (eye worm)	heat shock protein 90	0.0046	0.1724	0.3742
Trypanosoma cruzi	Heat shock protein 83, putative	0.0046	0.1724	1
Plasmodium vivax	heat shock protein 86, putative	0.0046	0.1724	0.1074
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0032	0.0869	0.5042
Trichomonas vaginalis	rotamase, putative	0.0032	0.0869	0.1331
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0032	0.0869	0.5042
Trypanosoma cruzi	heat shock protein 85, putative	0.0039	0.1296	0.7515
Loa Loa (eye worm)	hypothetical protein	0.004	0.1354	0.2351
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.2348	0.6087
Trypanosoma cruzi	heat shock protein 90, putative	0.0039	0.1296	0.7515
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.2348	0.6087
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.1551	0.3677
Leishmania major	heat shock protein 83-1	0.0046	0.1724	1
Leishmania major	heat shock protein 83-1	0.0046	0.1724	1
Leishmania major	heat shock protein 83-1	0.0046	0.1724	1
Loa Loa (eye worm)	heterochromatin protein 1	0.0071	0.339	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0046	0.1724	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.1985	0.4722
Trypanosoma brucei	heat shock protein, putative	0.0046	0.1724	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2859	0.8005
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase/rotamase, putative	0.0032	0.0869	0.1413
Treponema pallidum	heat shock protein 90	0.0043	0.1542	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.2859	0.8005
Plasmodium falciparum	heat shock protein 90	0.0046	0.1724	0.1305
Schistosoma mansoni	hypothetical protein	0.0034	0.0964	0.0885
Entamoeba histolytica	heat shock protein 90, putative	0.0046	0.1724	1
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0039	0.1296	0.2131
Trypanosoma brucei	heat shock protein, putative	0.0046	0.1724	1
Loa Loa (eye worm)	RNA binding protein	0.0063	0.2859	0.8005
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2348	0.6087
Leishmania major	heat shock protein 83-1	0.0046	0.1724	1
Brugia malayi	Endoplasmin precursor	0.0046	0.1724	0.3742
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.2859	0.8005
Leishmania major	peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative	0.0032	0.0869	0.1413
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0043	0.1542	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2859	0.8005
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0596	0.0392
Entamoeba histolytica	heat shock protein 90, putative	0.0046	0.1724	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0046	0.1724	1
Leishmania major	heat shock protein 83-1	0.0046	0.1724	1
Trypanosoma brucei	heat shock protein, putative	0.0046	0.1724	1
Leishmania major	heat shock protein 83-1	0.0046	0.1724	1
Plasmodium vivax	heat shock protein, putative	0.0173	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.2859	0.8005
Brugia malayi	Heterochromatin protein 1	0.0071	0.339	1
Trypanosoma brucei	heat shock protein, putative	0.0046	0.1724	1
Trypanosoma brucei	heat shock protein, putative	0.0046	0.1724	1
Trypanosoma brucei	heat shock protein, putative	0.0046	0.1724	1
Leishmania major	heat shock protein 83-1	0.0046	0.1724	1
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0043	0.1542	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.1985	0.4722
Trichomonas vaginalis	heat shock protein, putative	0.0043	0.1542	0.3645
Leishmania major	heat shock protein 83-1	0.0046	0.1724	1
Echinococcus granulosus	heat shock protein	0.0046	0.1724	0.3742
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0596	0.0392
Echinococcus multilocularis	expressed protein	0.0033	0.092	0.072
Leishmania major	heat shock protein 83-1	0.0046	0.1724	1
Schistosoma mansoni	heat shock protein	0.0046	0.1724	0.3742
Trichomonas vaginalis	heat shock protein, putative	0.0039	0.1296	0.2798
Leishmania major	heat shock protein 83-1	0.0046	0.1724	1
Echinococcus multilocularis	endoplasmin	0.0043	0.1542	0.3057
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0793	0.0243
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0043	0.1551	1
Schistosoma mansoni	rotamase	0.0033	0.092	0.072
Loa Loa (eye worm)	endoplasmin	0.0046	0.1724	0.3742
Echinococcus granulosus	expressed protein	0.0033	0.092	0.072
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.2348	0.6087
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.1551	0.3677
Schistosoma mansoni	chromobox protein	0.0071	0.339	1
Trypanosoma brucei	heat shock protein 90, putative	0.0046	0.1724	1
Trichomonas vaginalis	chromobox protein, putative	0.0071	0.339	1
Echinococcus granulosus	chromobox protein 1	0.0071	0.339	1
Echinococcus multilocularis	heat shock protein	0.0046	0.1724	0.3742
Echinococcus multilocularis	heat shock protein 90	0.0046	0.1724	0.3742
Trypanosoma cruzi	heat shock protein 85, putative	0.0046	0.1724	1
Trichomonas vaginalis	heat shock protein, putative	0.0043	0.1542	0.3645
Leishmania major	heat shock protein 83-1	0.0046	0.1724	1
Echinococcus granulosus	heat shock protein 90	0.0046	0.1724	0.3742
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0043	0.1542	0.817
Leishmania major	heat shock protein 83-1	0.0046	0.1724	1
Leishmania major	heat shock protein 83-1	0.0046	0.1724	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.6964 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 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)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1440988

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 1349620