TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 339.471 | Formula: C22H29NO2
H donors: 2 H acceptors: 2 LogP: 5.71 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: C=CCC[C@@H]1CCC(c2c1c1cccc(c1[nH]2)CC)(CC)CC(=O)O
InChi: 1S/C22H29NO2/c1-4-7-9-16-12-13-22(6-3,14-18(24)25)21-19(16)17-11-8-10-15(5-2)20(17)23-21/h4,8,10-11,16,23H,1,5-7,9,12-14H2,2-3H3,(H,24,25)/t16-,22?/m1/s1
InChiKey: JDLGLXOFHSJIJS-XESZBRCGSA-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 granulosus	receptor type guanylyl cyclase	0.0078	0.0906	0.0906
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0107	0.1465	0.6211
Echinococcus multilocularis	glutamate receptor 2	0.0153	0.2359	0.2359
Echinococcus multilocularis	tyrosine kinase	0.0078	0.0906	0.0906
Brugia malayi	Receptor family ligand binding region containing protein	0.0078	0.0906	0.384
Loa Loa (eye worm)	glutamate receptor 2	0.0153	0.2359	1
Brugia malayi	Receptor family ligand binding region containing protein	0.0078	0.0906	0.384
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0906	0.384
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0078	0.0906	0.0906
Echinococcus granulosus	glutamate receptor 2	0.0231	0.3887	0.3887
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0153	0.2359	0.2359
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0231	0.3887	0.3887
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0107	0.1465	0.3769
Echinococcus granulosus	glutamate receptor 2	0.0078	0.0906	0.0906
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0906	0.384
Schistosoma mansoni	hypothetical protein	0.0153	0.2359	0.6068
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0391	0.7019	0.5
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0231	0.3887	0.3887
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0107	0.1465	0.3769
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0906	0.384
Echinococcus multilocularis	nmda type glutamate receptor	0.0078	0.0906	0.0906
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0059	0.0528	0.2239
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0107	0.1465	0.1465
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0107	0.1465	0.1465
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0815	0.3457
Schistosoma mansoni	glutamate receptor kainate	0.0153	0.2359	0.6068
Schistosoma mansoni	tyrosine kinase	0.0078	0.0906	0.233
Echinococcus multilocularis	acetylcholinesterase	0.0074	0.0815	0.0815
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0906	0.384
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0391	0.7019	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0906	0.384
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0107	0.1465	0.1465
Chlamydia trachomatis	glutamine binding protein	0.0391	0.7019	0.5
Echinococcus multilocularis	nmda type glutamate receptor	0.0543	1	1
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0153	0.2359	0.2359
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0231	0.3887	0.3887
Loa Loa (eye worm)	carboxylesterase	0.0074	0.0815	0.3457
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0107	0.1465	0.6211
Echinococcus granulosus	acetylcholinesterase	0.0074	0.0815	0.0815
Schistosoma mansoni	glutamate receptor NMDA	0.0231	0.3887	1
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0231	0.3887	0.3887
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0078	0.0906	0.0906
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0059	0.0528	0.2239
Entamoeba histolytica	hypothetical protein	0.0078	0.0906	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0906	0.384
Schistosoma mansoni	glutamate receptor AMPA	0.0153	0.2359	0.6068
Schistosoma mansoni	tyrosine kinase	0.0078	0.0906	0.233
Schistosoma mansoni	ATP-binding cassette transporter	0.0153	0.2359	0.6068
Brugia malayi	Guanylyl cyclase protein 23	0.0078	0.0906	0.384
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0391	0.7019	0.5
Loa Loa (eye worm)	hypothetical protein	0.0145	0.2205	0.9349
Loa Loa (eye worm)	hypothetical protein	0.0145	0.2205	0.9349
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0078	0.0906	0.384
Brugia malayi	Carboxylesterase family protein	0.0074	0.0815	0.3457
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0391	0.7019	0.5
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0153	0.2359	0.2359
Brugia malayi	hypothetical protein	0.0078	0.0906	0.384
Brugia malayi	Glutamate receptor 2 precursor	0.0153	0.2359	1
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0153	0.2359	0.2359
Schistosoma mansoni	metabotropic glutamate receptor	0.0078	0.0906	0.233
Onchocerca volvulus		0.0078	0.0906	0.4108
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0078	0.0906	0.0906
Schistosoma mansoni	metabotropic glutamate receptor	0.0078	0.0906	0.233
Echinococcus granulosus	Ribosomal protein S1 RNA binding domain	0.0153	0.2359	0.2359
Echinococcus granulosus	carboxylesterase 5A	0.0074	0.0815	0.0815
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0074	0.0815	0.2098
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0815	0.3457
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0107	0.1465	0.3769
Onchocerca volvulus		0.0078	0.0906	0.4108
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0078	0.0906	0.384
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0078	0.0906	0.4108
Onchocerca volvulus	Huntingtin homolog	0.0145	0.2205	1
Leishmania major	extracellular receptor, putative	0.0078	0.0906	0.5
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0078	0.0906	0.384
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0231	0.3887	0.3887
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0153	0.2359	0.2359
Schistosoma mansoni	hypothetical protein	0.004	0.0164	0.0422
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0078	0.0906	0.0906
Brugia malayi	Carboxylesterase family protein	0.0074	0.0815	0.3457
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0078	0.0906	0.384
Echinococcus multilocularis	NMDA receptor	0.0153	0.2359	0.2359
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0906	0.384
Schistosoma mansoni	glutamate receptor NMDA	0.0153	0.2359	0.6068
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0078	0.0906	0.384
Echinococcus multilocularis	glutamate receptor 2	0.0231	0.3887	0.3887
Brugia malayi	metabotropic glutamate receptor type 2	0.0078	0.0906	0.384
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0528	0.2239
Echinococcus granulosus	tyrosine kinase	0.0078	0.0906	0.0906
Echinococcus granulosus	nmda type glutamate receptor	0.0078	0.0906	0.0906
Schistosoma mansoni	protein kinase	0.0078	0.0906	0.233
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0391	0.7019	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.0074	0.0815	0.0815
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0906	0.384
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0078	0.0906	0.0906
Schistosoma mansoni	glutamate receptor kainate	0.0153	0.2359	0.6068
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0078	0.0906	0.384
Loa Loa (eye worm)	glutamate receptor	0.0078	0.0906	0.384
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0231	0.3887	0.3887
Echinococcus multilocularis	glutamate receptor 2	0.0078	0.0906	0.0906
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0164	0.0696
Onchocerca volvulus	Huntingtin homolog	0.0145	0.2205	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0231	0.3887	0.3887
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0059	0.0528	0.2239
Schistosoma mansoni	glutamate receptor AMPA	0.0153	0.2359	0.6068
Brugia malayi	hypothetical protein	0.0145	0.2205	0.9349
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0078	0.0906	0.0906
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0231	0.3887	0.3887
Loa Loa (eye worm)	acetylcholinesterase 1	0.0074	0.0815	0.3457
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0906	0.384
Echinococcus granulosus	acetylcholinesterase	0.0074	0.0815	0.0815
Loa Loa (eye worm)	glutamate receptor 1	0.0153	0.2359	1
Schistosoma mansoni	glutamate receptor kainate	0.0153	0.2359	0.6068
Echinococcus multilocularis	Ribosomal protein S1, RNA binding domain	0.0153	0.2359	0.2359
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0153	0.2359	0.2359
Trypanosoma cruzi	extracellular receptor, putative	0.0078	0.0906	0.5
Brugia malayi	Glutamate receptor 1 precursor	0.0153	0.2359	1
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0078	0.0906	0.0906
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0078	0.0906	0.384
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0107	0.1465	0.1465
Loa Loa (eye worm)	hypothetical protein	0.004	0.0164	0.0696
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0543	1	1
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0153	0.2359	0.2359
Echinococcus multilocularis	acetylcholinesterase	0.0074	0.0815	0.0815
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0078	0.0906	0.384

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 0 %	Inhibition against writhing induced by Phenylbenzoquinone in male swiss albino mice at 25 mg/kg	ChEMBL.	3263504
Inhibition (functional)	= 0 %	Inhibition against writhing induced by Phenylbenzoquinone in male swiss albino mice at 25 mg/kg	ChEMBL.	3263504
Inhibition (functional)	= 16 %	Inhibition against adjuvant-induced paw edema at a dose of 25 mg/kg in male Sprague-Dawley rats.	ChEMBL.	3263504

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: CHEMBL68677

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 113972