TDR Targets

Basic information

Technical information

TDR Targets ID: 1334318
Name: ZINC00164338
MW: 331.408 | Formula: C22H21NO2
H donors: 0 H acceptors: 2 LogP: 4.55 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)C(c1ccccc1)(c1ccccc1)Cc1cccc(n1)C
InChi: 1S/C22H21NO2/c1-17-10-9-15-20(23-17)16-22(21(24)25-2,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-15H,16H2,1-2H3
InChiKey: KJJSYRYJTJRJJO-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

Oprea1_040464
Maybridge1_004238

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470

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	notch	0.116	0.2216	0.2216
Schistosoma mansoni	hypothetical protein	0.116	0.2216	0.2216
Loa Loa (eye worm)	hypothetical protein	0.5092	1	1
Brugia malayi	Animal haem peroxidase family protein	0.5092	1	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0038	0.0038
Schistosoma mansoni	hypothetical protein	0.116	0.2216	0.2216
Loa Loa (eye worm)	hypothetical protein	0.116	0.2216	0.2216
Loa Loa (eye worm)	hypothetical protein	0.116	0.2216	0.2216
Brugia malayi	EGF-like domain containing protein	0.116	0.2216	0.2216
Loa Loa (eye worm)	hypothetical protein	0.116	0.2216	0.2216
Toxoplasma gondii	EGF family domain-containing protein	0.116	0.2216	0.5
Brugia malayi	Calcium binding EGF domain containing protein	0.116	0.2216	0.2216
Onchocerca volvulus	Putative cubilin	0.116	0.2216	0.1819
Brugia malayi	Cadherin domain containing protein	0.116	0.2216	0.2216
Loa Loa (eye worm)	hypothetical protein	0.116	0.2216	0.2216
Brugia malayi	Cadherin domain containing protein	0.116	0.2216	0.2216
Loa Loa (eye worm)	hypothetical protein	0.116	0.2216	0.2216
Echinococcus granulosus	neurogenic locus notch protein	0.116	0.2216	0.0000000038401
Loa Loa (eye worm)	hypothetical protein	0.116	0.2216	0.2216
Loa Loa (eye worm)	hypothetical protein	0.116	0.2216	0.2216
Brugia malayi	Animal haem peroxidase family protein	0.5092	1	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.0416	0.0416
Loa Loa (eye worm)	animal heme peroxidase	0.5092	1	1
Loa Loa (eye worm)	hypothetical protein	0.116	0.2216	0.2216
Loa Loa (eye worm)	animal heme peroxidase	0.5092	1	1
Loa Loa (eye worm)	blistered cuticle protein 3	0.5092	1	1
Brugia malayi	EGF-like domain containing protein	0.116	0.2216	0.2216
Loa Loa (eye worm)	Notch2	0.116	0.2216	0.2216
Echinococcus multilocularis	neurogenic locus notch protein	0.116	0.2216	0.0000000038401
Schistosoma mansoni	laminin gamma-3 chain	0.116	0.2216	0.2216
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0038	0.0038
Schistosoma mansoni	notch	0.116	0.2216	0.2216
Schistosoma mansoni	hypothetical protein	0.116	0.2216	0.2216
Onchocerca volvulus		0.5092	1	1
Trichomonas vaginalis	set domain proteins, putative	0.0286	0.0485	0.5
Schistosoma mansoni	peroxidasin	0.5092	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0038	0.0038
Brugia malayi	Delta serrate ligand family protein	0.116	0.2216	0.2216
Schistosoma mansoni	hypothetical protein	0.116	0.2216	0.2216
Onchocerca volvulus		0.116	0.2216	0.1819
Loa Loa (eye worm)	hypothetical protein	0.5092	1	1
Onchocerca volvulus	Chorion peroxidase homolog	0.5092	1	1
Loa Loa (eye worm)	hypothetical protein	0.116	0.2216	0.2216
Loa Loa (eye worm)	hypothetical protein	0.116	0.2216	0.2216
Brugia malayi	Peroxidasin	0.5092	1	1
Onchocerca volvulus		0.5092	1	1
Schistosoma mansoni	hypothetical protein	0.116	0.2216	0.2216
Schistosoma mansoni	notch	0.116	0.2216	0.2216
Loa Loa (eye worm)	hypothetical protein	0.116	0.2216	0.2216
Loa Loa (eye worm)	hypothetical protein	0.5092	1	1
Brugia malayi	Pre-SET motif family protein	0.0251	0.0416	0.0416
Loa Loa (eye worm)	hypothetical protein	0.116	0.2216	0.2216
Brugia malayi	notch-like transmembrane receptor	0.116	0.2216	0.2216
Giardia lamblia	High cysteine protein	0.116	0.2216	0.5
Loa Loa (eye worm)	notch protein	0.116	0.2216	0.2216
Loa Loa (eye worm)	hypothetical protein	0.116	0.2216	0.2216
Schistosoma mansoni	notch	0.116	0.2216	0.2216
Schistosoma mansoni	slit	0.116	0.2216	0.2216
Loa Loa (eye worm)	hypothetical protein	0.5092	1	1
Loa Loa (eye worm)	hypothetical protein	0.116	0.2216	0.2216
Loa Loa (eye worm)	hypothetical protein	0.5092	1	1
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.116	0.2216	0.2216
Schistosoma mansoni	septate junction protein	0.116	0.2216	0.2216
Onchocerca volvulus	Peroxidasin homolog	0.5092	1	1
Brugia malayi	Animal haem peroxidase family protein	0.5092	1	1
Onchocerca volvulus	Slit protein homolog	0.116	0.2216	0.1819
Onchocerca volvulus	Peroxidase homolog	0.5092	1	1
Schistosoma mansoni	hypothetical protein	0.116	0.2216	0.2216
Loa Loa (eye worm)	hypothetical protein	0.5092	1	1
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.116	0.2216	0.2216
Onchocerca volvulus		0.5092	1	1
Onchocerca volvulus	Peroxidasin homolog	0.5092	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.5092	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.5092	1	1
Loa Loa (eye worm)	hypothetical protein	0.116	0.2216	0.2216
Loa Loa (eye worm)	hypothetical protein	0.5092	1	1
Brugia malayi	Calcium binding EGF domain containing protein	0.116	0.2216	0.2216
Brugia malayi	EGF-like domain containing protein	0.116	0.2216	0.2216
Onchocerca volvulus	Dual oxidase homolog	0.5092	1	1
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.116	0.2216	0.1819
Brugia malayi	EGF-like domain containing protein	0.116	0.2216	0.2216
Onchocerca volvulus	Neurogenic locus notch homolog	0.116	0.2216	0.1819
Onchocerca volvulus		0.116	0.2216	0.1819
Brugia malayi	Animal haem peroxidase family protein	0.5092	1	1
Brugia malayi	GCC2 and GCC3 family protein	0.116	0.2216	0.2216
Loa Loa (eye worm)	hypothetical protein	0.116	0.2216	0.2216
Schistosoma mansoni	cell polarity protein	0.116	0.2216	0.2216
Echinococcus granulosus	peroxidasin	0.5092	1	1
Loa Loa (eye worm)	hypothetical protein	0.5092	1	1
Loa Loa (eye worm)	hypothetical protein	0.5092	1	1
Loa Loa (eye worm)	hypothetical protein	0.116	0.2216	0.2216
Schistosoma mansoni	hypothetical protein	0.116	0.2216	0.2216
Brugia malayi	Muscle positioning protein 4	0.116	0.2216	0.2216
Schistosoma mansoni	notch	0.116	0.2216	0.2216
Onchocerca volvulus		0.116	0.2216	0.1819
Loa Loa (eye worm)	hypothetical protein	0.116	0.2216	0.2216
Brugia malayi	Calcium binding EGF domain containing protein	0.116	0.2216	0.2216
Onchocerca volvulus		0.116	0.2216	0.1819
Loa Loa (eye worm)	hypothetical protein	0.5092	1	1
Onchocerca volvulus	Peroxidase homolog	0.5092	1	1
Brugia malayi	Animal haem peroxidase family protein	0.5092	1	1
Loa Loa (eye worm)	hypothetical protein	0.5092	1	1
Echinococcus multilocularis	peroxidasin	0.5092	1	1
Loa Loa (eye worm)	hypothetical protein	0.5092	1	1
Loa Loa (eye worm)	hypothetical protein	0.116	0.2216	0.2216
Loa Loa (eye worm)	hypothetical protein	0.5092	1	1
Schistosoma mansoni	notch	0.116	0.2216	0.2216
Loa Loa (eye worm)	hypothetical protein	0.5092	1	1
Brugia malayi	EGF-like domain containing protein	0.116	0.2216	0.2216
Schistosoma mansoni	peroxidasin	0.5092	1	1
Loa Loa (eye worm)	hypothetical protein	0.116	0.2216	0.2216
Onchocerca volvulus		0.116	0.2216	0.1819
Loa Loa (eye worm)	hypothetical protein	0.116	0.2216	0.2216
Brugia malayi	EGF-like domain containing protein	0.116	0.2216	0.2216
Brugia malayi	EGF-like domain containing protein	0.116	0.2216	0.2216
Brugia malayi	Blistered cuticle protein 3	0.5092	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0038	0.0038
Loa Loa (eye worm)	hypothetical protein	0.116	0.2216	0.2216

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	> 92.465 uM	PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]	ChEMBL.	No reference
EC50 (functional)	> 92.465 uM	PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]	ChEMBL.	No reference
EC50 (functional)	> 92.465 uM	PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.1623 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	4.6535 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)	9.285 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	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)	19.9526 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)	= 22.3872 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 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
Potency (functional)	100 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

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: CHEMBL1427690

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1334318