TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 438.945 | Formula: C22H31ClN2O5
H donors: 1 H acceptors: 1 LogP: 3.62 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)N1CCN(CC1)CC(COc1c(OC)cccc1OC)O.Cl
InChi: 1S/C22H30N2O5.ClH/c1-26-19-9-7-17(8-10-19)24-13-11-23(12-14-24)15-18(25)16-29-22-20(27-2)5-4-6-21(22)28-3;/h4-10,18,25H,11-16H2,1-3H3;1H
InChiKey: SRBXQKKCZHCMLW-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glutaminase	Starlite/ChEMBL	No references
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references
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
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	glutaminase	Get druggable targets OG5_129245	All targets in OG5_129245
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
Brugia malayi	glutaminase DH11.1	Get druggable targets OG5_129245	All targets in OG5_129245
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 japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	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
Mycobacterium ulcerans	glutaminase	Get druggable targets OG5_129245	All targets in OG5_129245
Loa Loa (eye worm)	glutaminase 2	Get druggable targets OG5_129245	All targets in OG5_129245
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	glutaminase	Get druggable targets OG5_129245	All targets in OG5_129245
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Trichomonas vaginalis	glutaminase, putative	Get druggable targets OG5_129245	All targets in OG5_129245
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

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 %
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	alpha-glucosidase, putative	0.0123	0.0421	0.1953
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0186	0.0752	1
Chlamydia trachomatis	dihydrofolate reductase	0.0186	0.0752	0.5
Loa Loa (eye worm)	hypothetical protein	0.0132	0.047	0.0674
Echinococcus granulosus	survival motor neuron protein 1	0.0233	0.0994	0.1559
Trichomonas vaginalis	alpha-glucosidase, putative	0.0123	0.0421	0.1953
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0175	0.0692	0.38
Loa Loa (eye worm)	amylo-alpha-1,6-glucosidase	0.0064	0.0117	0.0079
Toxoplasma gondii	glutamine-dependent NAD(+) synthetase protein, putative	0.0089	0.0246	0.3238
Echinococcus granulosus	neutral alpha glucosidase AB	0.0175	0.0692	0.1049
Echinococcus granulosus	fucosidase alpha L 1 tissue	0.0795	0.3927	0.6508
Treponema pallidum	NAD synthetase	0.0089	0.0246	0.5
Trichomonas vaginalis	glycogen debranching enzyme, putative	0.0132	0.047	0.2283
Echinococcus multilocularis	glycogen debranching enzyme	0.0132	0.047	0.0674
Mycobacterium ulcerans	hypothetical protein	0.0156	0.0598	0.0361
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.007	0.0071
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0175	0.0692	0.38
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0175	0.0692	0.1049
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0071	0.0153	0.1835
Brugia malayi	Amylo-alpha-1,6-glucosidase family protein	0.0132	0.047	0.0737
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0051	0.0048	0.0358
Leishmania major	alpha glucosidase II subunit, putative	0.0175	0.0692	0.4579
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0297	0.133	1
Leishmania major	mitochondrial DNA polymerase beta	0.0297	0.133	1
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0349	0.1601	1
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0141	0.0515	0.3073
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.1193	0.5997	1
Giardia lamblia	4-alpha-glucanotransferase, amylo-alpha-1,6-glucosidase	0.0132	0.047	1
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0421	0.0593
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0175	0.0692	1
Brugia malayi	glutaminase DH11.1	0.033	0.1502	0.2468
Loa Loa (eye worm)	alpha-L-fucosidase	0.0795	0.3927	0.6508
Trichomonas vaginalis	alpha-glucosidase, putative	0.0123	0.0421	0.1953
Trichomonas vaginalis	alpha-glucosidase, putative	0.0175	0.0692	0.38
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0175	0.0692	1
Trypanosoma brucei	glycosyl hydrolase-like protein	0.0123	0.0421	0.3168
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0186	0.0752	0.0519
Leishmania major	NAD synthase, putative	0.0089	0.0246	0.0787
Schistosoma mansoni	glutaminase	0.033	0.1502	0.2586
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0123	0.0421	0.3168
Onchocerca volvulus	Uncharacterized family 31 glucosidase KIAA1161 homolog	0.0123	0.0421	0.0927
Echinococcus granulosus	lysosomal alpha glucosidase	0.1193	0.5997	1
Trichomonas vaginalis	nh(3)-dependent NAD(+) synthetase, putative	0.0089	0.0246	0.0755
Trypanosoma brucei	glucosidase, putative	0.0175	0.0692	0.5203
Plasmodium vivax	glutamine-dependent NAD(+) synthetase, putative	0.0089	0.0246	1
Echinococcus granulosus	glycogen debranching enzyme	0.0132	0.047	0.0674
Echinococcus multilocularis	lysosomal alpha glucosidase	0.1193	0.5997	1
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0175	0.0692	0.38
Loa Loa (eye worm)	hypothetical protein	0.0233	0.0994	0.1559
Schistosoma mansoni	hypothetical protein	0.0095	0.0279	0.0438
Entamoeba histolytica	glycogen debranching enzyme, putative	0.0132	0.047	0.5016
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.007	0.0068
Loa Loa (eye worm)	glutaminase 2	0.033	0.1502	0.2417
Loa Loa (eye worm)	dihydrofolate reductase	0.0186	0.0752	0.1151
Trypanosoma cruzi	hypothetical protein, conserved	0.0175	0.0692	0.5203
Schistosoma mansoni	alpha-glucosidase	0.1141	0.5726	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0123	0.0421	0.0657
Mycobacterium ulcerans	arylamine N-acetyltransferase Nat	0.1961	1	1
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0175	0.0692	1
Echinococcus multilocularis	fucosidase, alpha L 1, tissue	0.0795	0.3927	0.6508
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0175	0.0692	0.38
Echinococcus multilocularis	dihydrofolate reductase	0.0186	0.0752	0.1151
Schistosoma mansoni	hypothetical protein	0.017	0.0666	0.1117
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.007	0.0071
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0175	0.0692	0.1049
Trichomonas vaginalis	alpha-glucosidase, putative	0.0123	0.0421	0.1953
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0141	0.0515	0.3871
Echinococcus multilocularis	survival motor neuron protein 1	0.0233	0.0994	0.1559
Trichomonas vaginalis	alpha-glucosidase, putative	0.0175	0.0692	0.38
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0123	0.0421	0.3936
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0349	0.1601	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0297	0.133	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0175	0.0692	0.111
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0297	0.133	1
Trichomonas vaginalis	glutaminase, putative	0.033	0.1502	0.9329
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0123	0.0421	0.3168
Toxoplasma gondii	Amylo-alpha-1,6-glucosidase	0.0132	0.047	0.663
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0156	0.0598	0.0361
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0123	0.0421	0.1953
Plasmodium falciparum	glutamine-dependent NAD(+) synthetase, putative	0.0089	0.0246	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0071	0.0153	0.1151
Trichomonas vaginalis	alpha-glucosidase, putative	0.0175	0.0692	0.38
Schistosoma mansoni	glutamine-dependent NAD(+) synthetase	0.0089	0.0246	0.0379
Brugia malayi	Dihydrofolate reductase	0.0186	0.0752	0.1211
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0123	0.0421	0.1953
Echinococcus multilocularis	lysosomal alpha glucosidase	0.1193	0.5997	1
Trypanosoma cruzi	NAD+ synthase, putative	0.0089	0.0246	0.1847
Trichomonas vaginalis	glycogen debranching enzyme, putative	0.0132	0.047	0.2283
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.007	0.0071
Trichomonas vaginalis	alpha-glucosidase, putative	0.0175	0.0692	0.38
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0123	0.0421	0.1953
Loa Loa (eye worm)	glutaminase	0.033	0.1502	0.2417
Onchocerca volvulus		0.0858	0.4254	1
Mycobacterium ulcerans	alpha-L-fucosidase	0.0795	0.3927	0.3774
Leishmania major	glycosyl hydrolase-like protein	0.0123	0.0421	0.2279
Schistosoma mansoni	alpha-l-fucosidase	0.0795	0.3927	0.6842
Brugia malayi	hypothetical protein	0.0233	0.0994	0.1617
Schistosoma mansoni	glutamine-dependent NAD(+) synthetase	0.0053	0.006	0.0054
Trichomonas vaginalis	alpha-glucosidase, putative	0.0123	0.0421	0.1953
Schistosoma mansoni	dihydrofolate reductase	0.0186	0.0752	0.1268
Brugia malayi	Glycosyl hydrolases family 31 protein	0.1193	0.5997	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0175	0.0692	0.38
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0141	0.0515	0.3871
Schistosoma mansoni	alpha glucosidase	0.0175	0.0692	0.1163
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0186	0.0752	0.0519
Trypanosoma cruzi	NAD+ synthase, putative	0.0089	0.0246	0.1847
Brugia malayi	Alpha-L-fucosidase family protein	0.0795	0.3927	0.6532
Echinococcus granulosus	dihydrofolate reductase	0.0186	0.0752	0.1151
Brugia malayi	dihydrofolate reductase family protein	0.0186	0.0752	0.1211
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0071	0.0153	0.1151
Trypanosoma cruzi	hypothetical protein, conserved	0.0175	0.0692	0.5203
Trypanosoma brucei	NAD+ synthase, putative	0.0089	0.0246	0.1847
Schistosoma mansoni	alpha-glucosidase	0.1141	0.5726	1
Mycobacterium ulcerans	glutaminase	0.033	0.1502	0.1288

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.7783 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)	7.9433 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 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)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	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: CHEMBL1709125

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 1535057