TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 379.406 | Formula: C22H21NO5
H donors: 0 H acceptors: 3 LogP: 4.83 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1OC)/C=C/1\CCC/C(=C\c2cccc(c2)[N+](=O)[O-])/C1=O
InChi: 1S/C22H21NO5/c1-27-20-11-5-9-18(22(20)28-2)14-17-8-4-7-16(21(17)24)12-15-6-3-10-19(13-15)23(25)26/h3,5-6,9-14H,4,7-8H2,1-2H3/b16-12+,17-14+
InChiKey: BOOFKQUKAZHORE-DEGBXGGYSA-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
Onchocerca volvulus		0.0827	0.5248	0.4483
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0025	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0708	0.4451	0.4451
Loa Loa (eye worm)	hypothetical protein	0.0708	0.4451	0.4451
Loa Loa (eye worm)	hypothetical protein	0.0708	0.4451	0.4451
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0025	0.0025
Echinococcus granulosus	Niemann Pick C1 protein	0.0105	0.04	0.04
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0827	0.5248	0.5248
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0221	0.1182	0.1182
Loa Loa (eye worm)	neuronal acetylcholine receptor protein	0.0708	0.4451	0.4451
Brugia malayi	Niemann-Pick C1 protein precursor	0.0105	0.04	0.04
Loa Loa (eye worm)	hypothetical protein	0.0827	0.5248	0.5248
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0708	0.4451	0.4451
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0827	0.5248	0.5248
Loa Loa (eye worm)	GABA receptor subunit	0.0827	0.5248	0.5248
Loa Loa (eye worm)	hypothetical protein	0.0827	0.5248	0.5248
Loa Loa (eye worm)	hypothetical protein	0.0708	0.4451	0.4451
Echinococcus multilocularis	nAChR subunit	0.0827	0.5248	0.5248
Loa Loa (eye worm)	hypothetical protein	0.0708	0.4451	0.4451
Brugia malayi	hypothetical protein	0.0708	0.4451	0.4451
Schistosoma mansoni	nAChR subunit	0.0708	0.4451	0.4451
Loa Loa (eye worm)	hypothetical protein	0.0708	0.4451	0.4451
Loa Loa (eye worm)	hypothetical protein	0.0827	0.5248	0.5248
Schistosoma mansoni	acetylcholine receptor subunit beta	0.0708	0.4451	0.4451
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0827	0.5248	0.5248
Schistosoma mansoni	neurotransmitter gated ion channel	0.0708	0.4451	0.4451
Echinococcus multilocularis	Niemann Pick C1 protein	0.0105	0.04	0.04
Loa Loa (eye worm)	hypothetical protein	0.0708	0.4451	0.4451
Loa Loa (eye worm)	hypothetical protein	0.0827	0.5248	0.5248
Loa Loa (eye worm)	hypothetical protein	0.0708	0.4451	0.4451
Loa Loa (eye worm)	hypothetical protein	0.0708	0.4451	0.4451
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0106	0.0411	0.0411
Brugia malayi	hypothetical protein	0.0708	0.4451	0.4451
Brugia malayi	Neuronal acetylcholine receptor protein, alpha-2 chain precursor	0.0708	0.4451	0.4451
Onchocerca volvulus		0.0708	0.4451	0.3557
Loa Loa (eye worm)	hypothetical protein	0.0708	0.4451	0.4451
Schistosoma mansoni	neurotransmitter gated ion channel	0.0708	0.4451	0.4451
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0827	0.5248	0.5248
Brugia malayi	hypothetical protein	0.0708	0.4451	0.4451
Loa Loa (eye worm)	hypothetical protein	0.0827	0.5248	0.5248
Loa Loa (eye worm)	hypothetical protein	0.0827	0.5248	0.5248
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0025	0.0025
Echinococcus multilocularis	expressed conserved protein	0.0098	0.0358	0.0358
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit type	0.0708	0.4451	0.4451
Brugia malayi	hypothetical protein	0.0708	0.4451	0.4451
Entamoeba histolytica	hypothetical protein	0.0827	0.5248	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0149	0.0701	0.0701
Brugia malayi	glutamate-gated chloride channel alpha3A subunit, putative	0.0708	0.4451	0.4451
Echinococcus multilocularis	protein dispatched 1	0.0051	0.0043	0.0043
Brugia malayi	hypothetical protein	0.0708	0.4451	0.4451
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0025	0.0025
Trichomonas vaginalis	set domain proteins, putative	0.0251	0.1387	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0068	0.0068
Onchocerca volvulus		0.0827	0.5248	0.4483
Loa Loa (eye worm)	acetylcholine receptor protein	0.0708	0.4451	0.4451
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0708	0.4451	0.4451
Schistosoma mansoni	nAChR subunit	0.0708	0.4451	0.4451
Loa Loa (eye worm)	hypothetical protein	0.0708	0.4451	0.4451
Echinococcus multilocularis	Niemann Pick C1 protein	0.0149	0.0701	0.0701
Loa Loa (eye worm)	hypothetical protein	0.0827	0.5248	0.5248
Loa Loa (eye worm)	hypothetical protein	0.0708	0.4451	0.4451
Echinococcus granulosus	nAChR subunit	0.0827	0.5248	0.5248
Loa Loa (eye worm)	hypothetical protein	0.0827	0.5248	0.5248
Onchocerca volvulus		0.0708	0.4451	0.3557
Loa Loa (eye worm)	hypothetical protein	0.0105	0.04	0.04
Echinococcus multilocularis	gamma aminobutyric acid receptor subunit	0.0708	0.4451	0.4451
Loa Loa (eye worm)	hypothetical protein	0.0708	0.4451	0.4451
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0708	0.4451	0.4451
Schistosoma mansoni	neurotransmitter gated ion channel	0.0827	0.5248	0.5248
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0025	0.0025
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0708	0.4451	0.4451
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0708	0.4451	0.4451
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0025	0.0025
Echinococcus granulosus	gamma aminobutyric acid receptor subunit	0.0708	0.4451	0.4451
Loa Loa (eye worm)	hypothetical protein	0.0708	0.4451	0.4451
Echinococcus granulosus	expressed conserved protein	0.0098	0.0358	0.0358
Onchocerca volvulus		0.0708	0.4451	0.3557
Schistosoma mansoni	nicotinic acetylcholine receptor alpha	0.0827	0.5248	0.5248
Brugia malayi	Acetylcholine receptor protein, alpha-like chain 1 precursor	0.0708	0.4451	0.4451
Brugia malayi	Pre-SET motif family protein	0.0221	0.1182	0.1182
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0025	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0708	0.4451	0.4451
Brugia malayi	glutamate-gated chloride channel alpha3A subunit, putative	0.0827	0.5248	0.5248
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0025	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0827	0.5248	0.5248
Schistosoma mansoni	acetylcholine receptor-related	0.0708	0.4451	0.4451
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0708	0.4451	0.4451
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0025	0.0025

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 5.14 ug ml-1	Cytotoxicity against human MCF7 cells by MTT assay	ChEMBL.	22341788
IC50 (functional)	= 5.59 ug ml-1	Cytotoxicity against human MDA-MB-231 cells by MTT assay	ChEMBL.	22341788
IC50 (functional)	= 10.08 ug ml-1	Cytotoxicity against human SK-N-MC cells by MTT assay	ChEMBL.	22341788

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	22341788

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: CHEMBL1951545

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1613954