TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 326.386 | Formula: C20H22O4
H donors: 0 H acceptors: 1 LogP: 3.67 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1COc1cccc2c1OC(C2)(C)C)C(=O)C
InChi: 1S/C20H22O4/c1-13(21)14-8-9-17(22-4)16(10-14)12-23-18-7-5-6-15-11-20(2,3)24-19(15)18/h5-10H,11-12H2,1-4H3
InChiKey: JVXSJVICRLKYNV-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	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	cpg binding protein	0.0037	0.4336	0.4336
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0078	1	1
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0078	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.7558	0.7349
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0395	0.5
Trichomonas vaginalis	helicase, putative	0.0008	0.0395	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0395	0.5
Echinococcus multilocularis	cpg binding protein	0.0037	0.4336	0.4039
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0498	0.0498
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.9788	0.9788
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0788	0.0305
Echinococcus granulosus	cpg binding protein	0.0037	0.4336	0.4039
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.1926	0.1503
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0395	0.5
Schistosoma mansoni	hypothetical protein	0.0019	0.1926	0.1926
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0078	1	0.5
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.8311	0.7588
Schistosoma mansoni	cpg binding protein	0.0035	0.4065	0.4065
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.1926	0.1253
Echinococcus granulosus	peptidase Clp S14 family	0.0051	0.632	0.6127
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.7558	0.7354
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.9788	0.977
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0395	0.5
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0078	1	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0395	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.9788	0.977
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.1926	0.1503
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.1926	0.1503
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0051	0.632	0.4744
Schistosoma mansoni	hypothetical protein	0.0041	0.4951	0.4951
Onchocerca volvulus		0.0035	0.4065	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0395	0.5
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0051	0.632	0.5
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0078	1	1
Echinococcus multilocularis	GPCR, family 2	0.0019	0.1926	0.1503
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0078	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0395	0.5
Schistosoma mansoni	peptidase Clp (S14 family)	0.0078	1	1
Brugia malayi	CXXC zinc finger family protein	0.0035	0.4065	0.3571
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.1926	0.1503
Echinococcus granulosus	GPCR family 2	0.0019	0.1926	0.1503
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.9788	0.9777
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.9788	0.9788
Loa Loa (eye worm)	hypothetical protein	0.0019	0.1926	0.1236
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0395	0.5
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0078	1	0.5
Loa Loa (eye worm)	RNA binding protein	0.0076	0.9788	0.977
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0078	1	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.9788	0.977
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.9788	0.9788
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.7558	0.7354
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0395	0.5
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0788	0.0305
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.4065	0.3558
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0078	1	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.1926	0.1236
Schistosoma mansoni	hypothetical protein	0.0019	0.1926	0.1926
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0395	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.1926	0.1253
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0395	0.5
Schistosoma mansoni	cpg binding protein	0.0037	0.4336	0.4336
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.9386	0.9386
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.4951	0.453
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0078	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.7558	0.7349
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0078	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.9788	0.9788
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0051	0.632	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0395	0.5
Brugia malayi	TAR-binding protein	0.0076	0.9788	0.977
Brugia malayi	RNA binding protein	0.0076	0.9788	0.977
Schistosoma mansoni	hypothetical protein	0.0019	0.1926	0.1926
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0051	0.632	0.6127
Schistosoma mansoni	hypothetical protein	0.0019	0.1926	0.1926
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0395	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0395	0.5
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0078	1	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0078	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0395	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0395	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0395	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.9788	0.9788
Loa Loa (eye worm)	hypothetical protein	0.0041	0.4951	0.4519
Loa Loa (eye worm)	hypothetical protein	0.0078	1	1
Echinococcus granulosus	tar DNA binding protein	0.0076	0.9788	0.9777

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.2387 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 3.1623 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	5.0119 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.6891 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)	31.6228 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	ChEMBL.	No reference
Potency (functional)	100 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: CHEMBL1420127

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1309874