TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 362.443 | Formula: C18H22N2O4S
H donors: 0 H acceptors: 2 LogP: 3.74 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1s/c(=N\C(=O)c2ccc(cc2)OC(C)C)/n(c1C)C
InChi: 1S/C18H22N2O4S/c1-6-23-17(22)15-12(4)20(5)18(25-15)19-16(21)13-7-9-14(10-8-13)24-11(2)3/h7-11H,6H2,1-5H3/b19-18-
InChiKey: VOHMCOZJWMGMAQ-HNENSFHCSA-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	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	nuclear receptor coactivator 2	Starlite/ChEMBL	No references
Homo sapiens	peroxisome proliferator-activated receptor gamma		No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	nuclear receptor coactivator 1	Starlite/ChEMBL	No references
Homo sapiens	neuropeptide S receptor 1	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Get druggable targets OG5_136011	All targets in OG5_136011
Echinococcus granulosus	neuropeptide s receptor	Get druggable targets OG5_136011	All targets in OG5_136011
Echinococcus multilocularis	neuropeptide s receptor	Get druggable targets OG5_136011	All targets in OG5_136011
Echinococcus granulosus	neuropeptide receptor A26	Get druggable targets OG5_136011	All targets in OG5_136011
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Echinococcus multilocularis	neuropeptide receptor A26	Get druggable targets OG5_136011	All targets in OG5_136011

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Echinococcus granulosus	ecdysone induced protein 78C	peroxisome proliferator-activated receptor gamma	477 aa	447 aa	28.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus	Protein cycle homolog	0.0045	0.0613	0.0648
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.059	0.5
Echinococcus granulosus	Aryl hydrocarbon receptor nuclear	0.0019	0.0149	0.0149
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0949	0.3946
Leishmania major	hypothetical protein, conserved	0.0043	0.059	0.1506
Brugia malayi	PAS domain containing protein	0.0019	0.0144	0.0597
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0019	0.0144	0.2438
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0895	0.372
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0042	0.0563	0.9547
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0143	0.0143
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0042	0.0563	0.9547
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0143	0.0595
Brugia malayi	acetyltransferase, GNAT family protein	0.0143	0.2406	1
Leishmania major	protein kinase, putative	0.0019	0.0144	0.0367
Echinococcus granulosus	GPCR family 2	0.0019	0.0143	0.0143
Plasmodium falciparum	histone acetyltransferase GCN5	0.0039	0.0499	1
Toxoplasma gondii	ABC1 family protein	0.0043	0.059	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0629	0.0629
Brugia malayi	MH2 domain containing protein	0.0118	0.1946	0.8087
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0143	0.0143
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0547	0.2273
Brugia malayi	beta-lactamase	0.0043	0.059	0.245
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.059	0.245
Mycobacterium ulcerans	hypothetical protein	0.0043	0.059	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.059	1
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0139	0.2333	0.2333
Loa Loa (eye worm)	hypothetical protein	0.0043	0.059	0.245
Echinococcus granulosus	tar DNA binding protein	0.0063	0.0949	0.0949
Mycobacterium leprae	Probable lipase LipE	0.0043	0.059	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.1946	0.8087
Entamoeba histolytica	hypothetical protein	0.0043	0.0589	1
Schistosoma mansoni	single-minded	0.0019	0.0144	0.0597
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0547	0.2273
Brugia malayi	RNA binding protein	0.0063	0.0949	0.3946
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0143	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0607	0.2525
Loa Loa (eye worm)	hypothetical protein	0.0043	0.059	0.245
Schistosoma mansoni	hypothetical protein	0.0019	0.0143	0.0595
Schistosoma mansoni	hypothetical protein	0.0041	0.0547	0.2273
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0042	0.0563	0.9547
Trichomonas vaginalis	adenylate cyclase, type VII, putative	0.0019	0.0144	0.2438
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0589	0.0589
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.059	1
Schistosoma mansoni	hypothetical protein	0.0019	0.0143	0.0595
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0144	0.2438
Loa Loa (eye worm)	hypothetical protein	0.006	0.0895	0.372
Entamoeba histolytica	hypothetical protein	0.0043	0.0589	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0042	0.0563	0.9547
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0949	0.3946
Trichomonas vaginalis	guanylate cyclase, putative	0.0019	0.0144	0.2438
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.1946	0.8087
Brugia malayi	aryl hydrocarbon receptor nuclear translocator protein, putative	0.0045	0.0613	0.2549
Giardia lamblia	Histone acetyltransferase GCN5	0.0039	0.0499	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.059	1
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0019	0.0144	0.0367
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0607	0.2525
Schistosoma mansoni	aryl hydrocarbon receptor nuclear translocator homolog (darnt)	0.0045	0.0613	0.2549
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0607	0.2525
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.059	1
Mycobacterium ulcerans	beta-lactamase	0.0043	0.059	0.5
Loa Loa (eye worm)	RNA binding protein	0.0063	0.0949	0.3946
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0143	0.0595
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0042	0.0563	0.9547
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0019	0.0144	0.2438
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0019	0.0144	0.0367
Brugia malayi	hypothetical protein	0.0045	0.0613	0.2549
Entamoeba histolytica	hypothetical protein	0.0043	0.0589	1
Loa Loa (eye worm)	aryl Hydrocarbon receptor Associated protein family member	0.0064	0.0962	0.3998
Trypanosoma brucei	3', 5'-cyclic nucleotide phosphodiesterase, putative	0.0225	0.3915	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.059	0.245
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.059	0.1506
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0042	0.0563	0.0563
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0144	0.0597
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0589	0.0589
Trichomonas vaginalis	guanylate cyclase, putative	0.0019	0.0144	0.2438
Brugia malayi	hypothetical protein	0.0043	0.0589	0.2448
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0629	0.0629
Brugia malayi	beta-lactamase family protein	0.0043	0.059	0.245
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0629	0.2612
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0019	0.0144	0.2438
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0956	0.3974
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0629	0.0629
Brugia malayi	TAR-binding protein	0.0063	0.0949	0.3946
Brugia malayi	aryl hydrocarbon receptor AHR-1	0.0044	0.0607	0.2525
Echinococcus multilocularis	neuropeptide s receptor	0.0558	1	1
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.059	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0629	0.2612
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.0949	0.3946
Brugia malayi	hypothetical protein	0.0064	0.0956	0.3974
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0143	0.0595
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0629	0.2612
Loa Loa (eye worm)	hypothetical protein	0.0043	0.059	0.245
Loa Loa (eye worm)	hypothetical protein	0.0043	0.059	0.245
Brugia malayi	beta-lactamase family protein	0.0043	0.059	0.245
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0607	0.2525
Schistosoma mansoni	aryl hydrocarbon receptor	0.0019	0.0149	0.0621
Loa Loa (eye worm)	beta-lactamase	0.0043	0.059	0.245
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0144	0.2438
Trichomonas vaginalis	adenylate cyclase, putative	0.0019	0.0144	0.2438
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0019	0.0144	0.0367
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0144	0.2438
Trypanosoma cruzi	cyclic nucleotide phosphodiesterase	0.0225	0.3915	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.0949	0.3946
Entamoeba histolytica	hypothetical protein	0.0043	0.0589	1
Schistosoma mansoni	hypothetical protein	0.0019	0.0143	0.0595
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0143	0.0143
Trichomonas vaginalis	esterase, putative	0.0043	0.059	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.059	0.059
Schistosoma mansoni	hypothetical protein	0.0019	0.0143	0.0595
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.059	0.059
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.059	0.1506
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0629	0.0629
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0143	0.0595
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0949	0.3946
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.059	0.5
Leishmania major	protein kinase, putative	0.0019	0.0144	0.0367
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.059	1
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.0949	0.0949
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0895	0.372
Echinococcus multilocularis	neuropeptide receptor A26	0.0558	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0629	0.2612
Brugia malayi	hypothetical protein	0.0044	0.0607	0.2525
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.059	0.245
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0949	0.3946
Loa Loa (eye worm)	hypothetical protein	0.0043	0.059	0.245
Schistosoma mansoni	hypothetical protein	0.0043	0.0589	0.2448
Leishmania major	hypothetical protein, conserved	0.0225	0.3915	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0895	0.372
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0629	0.2612
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.059	0.1506
Onchocerca volvulus		0.0064	0.0956	1
Leishmania major	PAS-domain containing phosphoglycerate kinase, putative	0.0019	0.0144	0.0367
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0019	0.0144	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0589	0.2448
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0143	0.2406	0.2406
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0143	0.0143
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0019	0.0144	0.0367
Echinococcus granulosus	neuropeptide receptor A26	0.0558	1	1
Loa Loa (eye worm)	acetyltransferase	0.0143	0.2406	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.059	0.245
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.4871	1
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0019	0.0144	0.0367
Echinococcus multilocularis	Aryl hydrocarbon receptor nuclear	0.0019	0.0149	0.0149
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.059	0.245
Loa Loa (eye worm)	helix-loop-helix DNA-binding domain-containing protein	0.0045	0.0613	0.2549
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0949	0.3946
Echinococcus granulosus	aryl hydrocarbon receptor	0.0064	0.0962	0.0962
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0019	0.0144	0.2438
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.0949	0.3946
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0143	0.2406	1
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0019	0.0144	0.0367
Mycobacterium ulcerans	lipase LipD	0.0043	0.059	0.5
Brugia malayi	Helix-loop-helix DNA-binding domain containing protein	0.0045	0.0613	0.2549
Echinococcus multilocularis	aryl hydrocarbon receptor	0.0064	0.0962	0.0962
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.059	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 16.22 um	PUBCHEM_BIOASSAY: Dose response biochemical High Throughput Screening assay for agonists of the steroid receptor coactivator 2 (SRC-2) recruitment by the peroxisome proliferator-activated receptor gamma (PPARgamma). (Class of assay: confirmatory) [Related pubchem assays: 1032, 631, 731 ]	ChEMBL.	No reference
EC50 (functional)	= 18.28 um	PUBCHEM_BIOASSAY: Dose response biochemical High Throughput Screening assay for agonists of the steroid receptor coactivator 1 (SRC-1) recruitment by the peroxisome proliferator-activated receptor gamma (PPARgamma). (Class of assay: confirmatory) [Related pubchem assays: 631, 731, 1032, 1300 ]	ChEMBL.	No reference
EC50 (functional)	= 20.34 um	PUBCHEM_BIOASSAY: Dose response biochemical High Throughput Screening assay for agonists of the steroid receptor coactivator 3 (SRC-3) recruitment by the peroxisome proliferator-activated receptor gamma (PPARgamma). (Class of assay: confirmatory) [Related pubchem assays: 1032, 631, 731 ]	ChEMBL.	No reference
Potency (functional)	0.7943 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 4.4668 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	= 5.0119 um	PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.5821 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	20.5962 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 22.3872 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)	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: CHEMBL3214432
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 609307