TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 345.434 | Formula: C23H23NO2
H donors: 1 H acceptors: 2 LogP: 5.5 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1c[nH]c2c(c1=O)cc(cc2)Cc1ccccc1)CC1CCCC1
InChi: 1S/C23H23NO2/c25-22(14-17-8-4-5-9-17)20-15-24-21-11-10-18(13-19(21)23(20)26)12-16-6-2-1-3-7-16/h1-3,6-7,10-11,13,15,17H,4-5,8-9,12,14H2,(H,24,26)
InChiKey: DHWTVCHLMXAWGK-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	gamma-aminobutyric acid (GABA) A receptor, alpha 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	gamma-aminobutyric acid (GABA) A receptor, alpha 1	456 aa	451 aa	30.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0021	0.4147	0.4147
Loa Loa (eye worm)	hypothetical protein	0.0015	0.011	0.011
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0021	0.4147	0.4147
Loa Loa (eye worm)	hypothetical protein	0.0015	0.011	0.011
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0015	0.011	0.011
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0015	0.011	0.011
Loa Loa (eye worm)	hypothetical protein	0.0015	0.011	0.011
Loa Loa (eye worm)	hypothetical protein	0.0031	1	1
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0015	0.011	0.011
Echinococcus granulosus	lamin dm0	0.0031	1	1
Echinococcus multilocularis	lamin dm0	0.0031	1	1
Schistosoma mansoni	intermediate filament proteins	0.0031	1	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.011	0.011
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0015	0.011	0.011
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0015	0.011	0.011
Loa Loa (eye worm)	hypothetical protein	0.0015	0.011	0.011
Echinococcus multilocularis	glycine receptor subunit beta	0.0015	0.011	0.011
Echinococcus multilocularis	glycine receptor subunit beta	0.0015	0.011	0.011
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0021	0.4147	0.5
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0015	0.011	0.011
Schistosoma mansoni	ap endonuclease	0.0021	0.4147	0.4082
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0015	0.011	0.011
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0031	1	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0021	0.4147	0.5
Echinococcus multilocularis	musashi	0.0031	1	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0021	0.4147	0.5
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0015	0.011	0.011
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0017	0.1026	0.1026
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0015	0.011	0.011
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0015	0.011	0.011
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0015	0.011	0.011
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0015	0.011	0.011
Loa Loa (eye worm)	intermediate filament protein	0.0031	1	1
Echinococcus granulosus	intermediate filament protein	0.0031	1	1
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0015	0.011	0.011
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0015	0.011	0.011
Loa Loa (eye worm)	hypothetical protein	0.0015	0.011	0.011
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.4147	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.011	0.011
Echinococcus multilocularis	lamin	0.0031	1	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.9646	0.9646
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0015	0.011	0.011
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0015	0.011	0.011
Loa Loa (eye worm)	hypothetical protein	0.0015	0.011	0.011
Loa Loa (eye worm)	hypothetical protein	0.0015	0.011	0.011
Loa Loa (eye worm)	hypothetical protein	0.0015	0.011	0.011
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0021	0.4147	0.5
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0015	0.011	0.011
Loa Loa (eye worm)	hypothetical protein	0.0015	0.011	0.011
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.4147	0.5
Echinococcus granulosus	lamin	0.0031	1	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.4147	0.5
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0021	0.4147	0.4147
Schistosoma mansoni	lamin	0.0031	1	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.011	0.011
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0021	0.4147	0.5
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.4147	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.011	0.011
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0015	0.011	0.011
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0015	0.011	0.011
Brugia malayi	Intermediate filament tail domain containing protein	0.0031	1	1
Loa Loa (eye worm)	ACC-1 protein	0.0015	0.011	0.011
Brugia malayi	exodeoxyribonuclease III family protein	0.0021	0.4147	0.4082
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0015	0.011	0.011
Loa Loa (eye worm)	hypothetical protein	0.0015	0.011	0.011
Schistosoma mansoni	lamin	0.0031	1	1
Onchocerca volvulus		0.0031	1	1
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0015	0.011	0.011
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0021	0.4147	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0015	0.011	0.011
Loa Loa (eye worm)	hypothetical protein	0.0015	0.011	0.011
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0015	0.011	0.011
Echinococcus granulosus	glycine receptor subunit beta	0.0015	0.011	0.011
Loa Loa (eye worm)	hypothetical protein	0.0015	0.011	0.011
Echinococcus granulosus	glycine receptor subunit beta	0.0015	0.011	0.011
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0021	0.4147	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0015	0.011	0.011
Loa Loa (eye worm)	hypothetical protein	0.0015	0.011	0.011
Onchocerca volvulus		0.0031	1	1
Loa Loa (eye worm)	ACC-1 protein	0.0015	0.011	0.011
Echinococcus multilocularis	nAChR subunit	0.0015	0.011	0.011
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0.4147	0.5
Toxoplasma gondii	exonuclease III APE	0.0021	0.4147	0.5
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0015	0.011	0.011
Loa Loa (eye worm)	hypothetical protein	0.0015	0.011	0.011
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0015	0.011	0.011
Loa Loa (eye worm)	LGC-31 protein	0.0015	0.011	0.011
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0021	0.4147	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.011	0.011
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0015	0.011	0.011
Brugia malayi	cytoplasmic intermediate filament protein	0.0017	0.1026	0.0927
Schistosoma mansoni	ap endonuclease	0.0021	0.4147	0.4082
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0021	0.4147	0.5
Echinococcus granulosus	nAChR subunit	0.0015	0.011	0.011

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.51 nM	Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells	ChEMBL.	18541432

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: CHEMBL520411

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 1019422