TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 284.35 | Formula: C18H20O3
H donors: 1 H acceptors: 3 LogP: 1.85 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: OC1=C(C)C2=CC=C3C(C2=CC1=O)(C)CCC(=O)C3(C)C
InChi: 1S/C18H20O3/c1-10-11-5-6-14-17(2,3)15(20)7-8-18(14,4)12(11)9-13(19)16(10)21/h5-6,9,21H,7-8H2,1-4H3
InChiKey: WGLJVVLOYIJLOY-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

No curated genes were found associated with this compound

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 multilocularis	nmda type glutamate receptor	0.0026	0.0295	0.038
Trypanosoma cruzi	kinesin, putative	0.0019	0.0164	0.0457
Loa Loa (eye worm)	hypothetical protein	0.0064	0.1066	0.1001
Echinococcus granulosus	synaptic vesicle 2 protein	0.0014	0.0072	0.0093
Trichomonas vaginalis	sugar transporter, putative	0.0032	0.0422	0.0486
Trypanosoma brucei	cysteine peptidase, Clan CA, family C2, putative	0.0019	0.0164	0.0457
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0051	0.0813	0.1045
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0694	0.0893
Schistosoma mansoni	glucose transport protein	0.0103	0.1844	0.6336
Schistosoma mansoni	calpain (C02 family)	0.0019	0.0164	0.0565
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0018	0.0151	0.5
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0373	0.7263	0.7243
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0019	0.0164	0.0457
Leishmania major	glucose transporter, lmgt1	0.0032	0.0422	0.1733
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0103	0.1844	0.2371
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0115	0.2088	1
Trypanosoma cruzi	calpain cysteine peptidase, putative	0.0019	0.0164	0.0457
Trypanosoma cruzi	hexose transporter, putative	0.0032	0.0422	0.1733
Schistosoma mansoni	glucose transporter	0.0014	0.0072	0.0248
Echinococcus granulosus	General substrate transporter	0.0088	0.1554	0.1999
Trypanosoma brucei	calpain-like protein, putative	0.0019	0.0164	0.0457
Brugia malayi	calpain family protein 1	0.0064	0.1066	0.1001
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0018	0.0151	0.011
Trichomonas vaginalis	sugar transporter, putative	0.0032	0.0422	0.0486
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0019	0.0164	0.0457
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0813	0.0746
Trypanosoma cruzi	hypothetical protein, conserved	0.0115	0.2088	1
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0019	0.0164	0.0457
Schistosoma mansoni	glucose transport protein	0.0103	0.1844	0.6336
Echinococcus granulosus	solute carrier family 22	0.0014	0.0072	0.0093
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0103	0.1844	0.2371
Loa Loa (eye worm)	hypothetical protein	0.0064	0.1066	0.1001
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0373	0.7263	1
Trypanosoma cruzi	hexose transporter, putative	0.0032	0.0422	0.1733
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0694	0.2385
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.0357	0.6951	0.8942
Echinococcus multilocularis	hypothetical protein	0.0019	0.0164	0.0211
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0103	0.1844	0.2371
Echinococcus multilocularis	solute carrier family 22	0.0014	0.0072	0.0093
Trypanosoma brucei	calpain-like protein, putative	0.0019	0.0164	0.0457
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0694	0.0893
Echinococcus granulosus	calpain 5	0.0019	0.0164	0.0211
Echinococcus multilocularis	GPCR, family 2	0.0051	0.0813	0.1045
Trypanosoma brucei	glucose transporter, putative	0.0032	0.0422	0.1733
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0103	0.1844	0.2371
Echinococcus multilocularis	solute carrier family 22	0.0014	0.0072	0.0093
Brugia malayi	calpain family protein 1	0.0064	0.1066	0.1001
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0019	0.0164	0.0457
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0103	0.1844	0.2371
Trypanosoma brucei	kinesin, putative	0.0019	0.0164	0.0457
Leishmania major	glucose transporter, lmgt2	0.0032	0.0422	0.1733
Trypanosoma brucei	glucose transporter 1E	0.0032	0.0422	0.1733
Echinococcus multilocularis	calpain 5	0.0019	0.0164	0.0211
Schistosoma mansoni	calpain C (C02 family)	0.0019	0.0164	0.0565
Leishmania major	kinesin, putative	0.0019	0.0164	0.0457
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.0156	0.291	1
Schistosoma mansoni	hypothetical protein	0.0051	0.0813	0.2793
Schistosoma mansoni	hypothetical protein	0.0051	0.0813	0.2793
Loa Loa (eye worm)	sugar transporter	0.0103	0.1844	0.1784
Echinococcus granulosus	solute carrier family 22	0.0014	0.0072	0.0093
Echinococcus granulosus	solute carrier family 22	0.0014	0.0072	0.0093
Trichomonas vaginalis	conserved hypothetical protein	0.0032	0.0422	0.0486
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0019	0.0164	0.0457
Trypanosoma brucei	glucose transporter, putative	0.0032	0.0422	0.1733
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0032	0.0422	0.1733
Trypanosoma cruzi	kinesin, putative	0.0019	0.0164	0.0457
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0373	0.7263	0.7243
Chlamydia trachomatis	glutamine binding protein	0.0018	0.0151	0.5
Echinococcus granulosus	nmda type glutamate receptor	0.0026	0.0295	0.038
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0373	0.7263	1
Schistosoma mansoni	sugar transporter	0.0014	0.0072	0.0248
Schistosoma mansoni	glucose transport protein	0.0103	0.1844	0.6336
Loa Loa (eye worm)	calpain family protein 1	0.0045	0.0684	0.0616
Trypanosoma brucei	calpain-like protein, putative	0.0019	0.0164	0.0457
Schistosoma mansoni	hypothetical protein	0.0051	0.0813	0.2793
Trichomonas vaginalis	sugar transporter, putative	0.0032	0.0422	0.0486
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0694	0.0893
Onchocerca volvulus		0.0373	0.7263	1
Echinococcus multilocularis	calpain family protein 1, d	0.0045	0.0684	0.088
Schistosoma mansoni	nuclear transcription factor X-box binding 1 (nfx1)	0.0014	0.0072	0.0248
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0051	0.0813	0.1045
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0018	0.0151	0.5
Brugia malayi	Cache domain containing protein	0.0072	0.1226	0.1162
Leishmania major	glucose transporter, lmgt3	0.0032	0.0422	0.1733
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0115	0.2088	0.2804
Trypanosoma brucei	glucose transporter, putative	0.0032	0.0422	0.1733
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0694	0.2385
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0162	0.3039	0.2988
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0373	0.7263	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0694	0.0626
Brugia malayi	Latrophilin receptor protein 2	0.0051	0.0813	0.0746
Echinococcus multilocularis	General substrate transporter	0.0088	0.1554	0.1999
Leishmania major	calpain, putative,cysteine peptidase, Clan CA, family C2, putative	0.0019	0.0164	0.0457
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0018	0.0151	0.0162
Schistosoma mansoni	sugar transporter	0.0014	0.0072	0.0248
Echinococcus multilocularis	Sugar transporter ERD6 protein	0.0014	0.0072	0.0093
Echinococcus multilocularis	calpain	0.0019	0.0164	0.0211
Trichomonas vaginalis	glucose transporter, putative	0.0032	0.0422	0.0486
Schistosoma mansoni	sugar transporter	0.0014	0.0072	0.0248
Onchocerca volvulus		0.0045	0.0684	0.0851
Leishmania major	hypothetical protein, conserved	0.0115	0.2088	1
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0019	0.0164	0.0457
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.0079	0.1359	0.467
Schistosoma mansoni	calpain-7 (C02 family)	0.0019	0.0164	0.0565
Toxoplasma gondii	facilitative glucose transporter GT1	0.0103	0.1844	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0694	0.0626
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.0163	0.3043	0.3914
Schistosoma mansoni	hypothetical protein	0.0111	0.2008	0.6903
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0399	0.7774	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0694	0.0893
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0373	0.7263	1
Trichomonas vaginalis	conserved hypothetical protein	0.0103	0.1844	0.2463
Brugia malayi	latrophilin 2 splice variant baaae	0.0111	0.2008	0.195
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0067	0.1132	0.1456
Leishmania major	glucose transporter/membrane transporter D2, putative	0.0032	0.0422	0.1733
Echinococcus granulosus	Sugar transporter ERD6 protein	0.0014	0.0072	0.0093
Trichomonas vaginalis	conserved hypothetical protein	0.0032	0.0422	0.0486
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0373	0.7263	1
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0019	0.0164	0.0457
Trypanosoma brucei	glucose transporter, putative	0.0032	0.0422	0.1733
Brugia malayi	calpain 7	0.0019	0.0164	0.0093
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0373	0.7263	1
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0373	0.7263	1
Echinococcus multilocularis	calpain A	0.0067	0.1132	0.1456
Brugia malayi	calpain 5	0.0019	0.0164	0.0093
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0399	0.7774	1
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0373	0.7263	1
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0019	0.0164	0.0457
Trypanosoma brucei	glucose transporter, putative	0.0032	0.0422	0.1733
Wolbachia endosymbiont of Brugia malayi	major facilitator superfamily permease	0.0014	0.0072	0.5
Echinococcus granulosus	solute carrier family 22	0.0014	0.0072	0.0093
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0032	0.0422	0.1733
Loa Loa (eye worm)	calpain	0.0019	0.0164	0.0093
Trypanosoma brucei	glucose transporter, putative	0.0032	0.0422	0.1733
Schistosoma mansoni	sugar transporter	0.0014	0.0072	0.0248
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0162	0.3039	0.2988
Schistosoma mansoni	calpain-7 (C02 family)	0.0019	0.0164	0.0565
Echinococcus granulosus	calpain 7 C02 family	0.0019	0.0164	0.0211
Echinococcus multilocularis	solute carrier family 2, facilitated glucose	0.0103	0.1844	0.2371
Echinococcus multilocularis	solute carrier family 22	0.0014	0.0072	0.0093
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0684	0.0616
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0115	0.2088	0.2804
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0373	0.7263	1
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0019	0.0164	0.0457
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0019	0.0164	0.0457
Echinococcus granulosus	voltage dependent calcium channel subunit	0.0357	0.6951	0.8942
Loa Loa (eye worm)	hypothetical protein	0.0179	0.338	0.3332
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0684	0.0616
Echinococcus granulosus	calpain	0.0019	0.0164	0.0211
Loa Loa (eye worm)	calpain 5	0.0019	0.0164	0.0093
Plasmodium falciparum	hexose transporter	0.0103	0.1844	1
Schistosoma mansoni	hypothetical protein	0.0051	0.0813	0.2793
Loa Loa (eye worm)	hypothetical protein	0.051	1	1
Echinococcus granulosus	calpain A	0.0019	0.0164	0.0211
Schistosoma mansoni	serine-rich repeat protein	0.0084	0.1466	0.5039
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0103	0.1844	0.2371
Echinococcus multilocularis	calpain 7 (C02 family)	0.0019	0.0164	0.0211
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0179	0.338	0.46
Brugia malayi	N-terminal motif family protein	0.0179	0.338	0.3332
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0067	0.1132	0.389
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0103	0.1844	0.2371
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0067	0.1132	0.389
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0258	0.4957	1
Trypanosoma brucei	calpain-like protein, putative	0.0019	0.0164	0.0457
Plasmodium vivax	hexose transporter	0.0103	0.1844	1
Trypanosoma brucei	antigen, putative	0.0019	0.0164	0.0457
Schistosoma mansoni	hypothetical protein	0.0103	0.1844	0.6336
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0064	0.1066	0.3664
Echinococcus granulosus	voltage dependent calcium channel subunit	0.0163	0.3043	0.3914
Echinococcus granulosus	calpain A	0.0067	0.1132	0.1456
Trypanosoma brucei	glucose transporter, putative	0.0032	0.0422	0.1733
Schistosoma mansoni	hypothetical protein	0.0084	0.1466	0.5039
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0067	0.1132	0.1456
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1226	0.1162
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0373	0.7263	1
Trichomonas vaginalis	glucose transporter, putative	0.0032	0.0422	0.0486
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0019	0.0164	0.0457
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0019	0.0164	0.0457
Trypanosoma cruzi	hexose transporter, putative	0.0017	0.0132	0.0296
Plasmodium vivax	calpain, putative	0.0019	0.0164	0.052
Trypanosoma cruzi	hexose transporter	0.0032	0.0422	0.1733
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0032	0.0422	0.1733
Loa Loa (eye worm)	hypothetical protein	0.0111	0.2008	0.195
Schistosoma mansoni	Mername-AA248 (C02 family)	0.0019	0.0164	0.0565
Trypanosoma brucei	glucose transporter, putative	0.0032	0.0422	0.1733
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0051	0.0813	0.0746
Loa Loa (eye worm)	calpain family protein 1	0.0064	0.1066	0.1001
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0026	0.0295	0.038
Brugia malayi	Sugar transporter family protein	0.0103	0.1844	0.1784
Echinococcus multilocularis	solute carrier family 22	0.0014	0.0072	0.0093
Echinococcus multilocularis	synaptic vesicle 2 protein	0.0014	0.0072	0.0093
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0051	0.0813	0.0746
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0694	0.2385
Trypanosoma brucei	glucose transporter 2A	0.0032	0.0422	0.1733
Echinococcus granulosus	GPCR family 2	0.0051	0.0813	0.1045
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0018	0.0151	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0115	0.2088	1
Trypanosoma cruzi	hexose transporter, putative	0.0032	0.0422	0.1733

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 80 nM	Compound was tested for inhibitory activity against LPS-stimulated IL-1 beta release from human monocytes; 80-700	ChEMBL.	9934491
IC50 (functional)	= 80 nM	Compound was tested for inhibitory activity against LPS-stimulated IL-1 beta release from human monocytes; 80-700	ChEMBL.	9934491

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	9934491

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 210716