TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 378.511 | Formula: C23H30N4O
H donors: 0 H acceptors: 2 LogP: 4.77 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccc(cc1)n1c(C)c2c(c1C)c(nnc2C)N1CCC(CC1)C
InChi: 1S/C23H30N4O/c1-6-28-20-9-7-19(8-10-20)27-17(4)21-16(3)24-25-23(22(21)18(27)5)26-13-11-15(2)12-14-26/h7-10,15H,6,11-14H2,1-5H3
InChiKey: WLEMLTYKKRCBLC-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	calcium channel, voltage-dependent, alpha 2/delta subunit 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	voltage dependent calcium channel subunit	Get druggable targets OG5_133164	All targets in OG5_133164
Echinococcus granulosus	voltage dependent calcium channel subunit	Get druggable targets OG5_133164	All targets in OG5_133164

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Cache domain containing protein	calcium channel, voltage-dependent, alpha 2/delta subunit 1	1091 aa	1161 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	glutamate receptor kainate	0.0024	0.021	0.0455
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.0884	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.0884	0.5
Schistosoma mansoni	glutamate receptor NMDA	0.0024	0.021	0.0455
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0029	0.0293	0.0377
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0024	0.021	0.0271
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0025	0.018
Schistosoma mansoni	ATP-binding cassette transporter	0.0024	0.021	0.0455
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.0884	0.5
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0016	0.0065	0.5
Brugia malayi	Glutamate receptor 1 precursor	0.0024	0.021	0.1365
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0023	0.0188	0.5
Leishmania major	cathepsin L-like protease	0.0062	0.0884	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.0065	0.5
Echinococcus multilocularis	glutamate receptor 2	0.0029	0.0293	0.0377
Echinococcus multilocularis	glutamate receptor 2	0.0024	0.021	0.0271
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0065	0.5
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0016	0.0065	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.0065	0.5
Echinococcus granulosus	glutamate receptor 2	0.0029	0.0293	0.0377
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.0884	0.5
Plasmodium vivax	vivapain-2	0.0016	0.0065	0.5
Toxoplasma gondii	cathepsin CPL	0.0016	0.0065	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0234	0.1695
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.0884	0.5
Loa Loa (eye worm)	hypothetical protein	0.0089	0.1382	1
Echinococcus granulosus	lamin	0.0026	0.0243	0.0313
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0016	0.0065	0.5
Trypanosoma cruzi	major cysteine proteinase, putative	0.0048	0.0646	0.7098
Brugia malayi	Cathepsin L-like precursor	0.0016	0.0065	0.0295
Echinococcus multilocularis	lamin dm0	0.0026	0.0243	0.0313
Chlamydia trachomatis	glutamine binding protein	0.0023	0.0188	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0016	0.0065	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.0884	0.5
Echinococcus multilocularis	cysteine protease	0.0016	0.0065	0.0084
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.0065	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0029	0.0293	0.0377
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0065	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0065	0.5
Schistosoma mansoni	lamin	0.0026	0.0243	0.0557
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.0065	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0065	0.5
Brugia malayi	Cache domain containing protein	0.0089	0.1382	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.0065	0.5
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0023	0.0188	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.0065	0.5
Echinococcus granulosus	voltage dependent calcium channel subunit	0.0443	0.776	1
Echinococcus multilocularis	musashi	0.0026	0.0243	0.0313
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.0202	0.3406	0.4389
Schistosoma mansoni	hypothetical protein	0.0104	0.165	0.4963
Echinococcus multilocularis	lamin	0.0026	0.0243	0.0313
Loa Loa (eye worm)	fibroinase	0.0016	0.0065	0.047
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0029	0.0293	0.0377
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.0098	0.153	0.4589
Schistosoma mansoni	glutamate receptor NMDA	0.0029	0.0293	0.0714
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0065	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.0884	0.5
Echinococcus multilocularis	cysteine protease	0.0016	0.0065	0.0084
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.0884	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.0065	0.5
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0243	0.0557
Plasmodium vivax	vivapain-2	0.0016	0.0065	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.0884	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0065	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.0884	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.0065	0.5
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0024	0.021	0.0271
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0029	0.0293	0.0377
Onchocerca volvulus		0.0026	0.0243	1
Echinococcus granulosus	voltage dependent calcium channel subunit	0.0202	0.3406	0.4389
Echinococcus multilocularis	nmda type glutamate receptor	0.0032	0.0349	0.045
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	0.0884	1
Schistosoma mansoni	lamin	0.0026	0.0243	0.0557
Echinococcus multilocularis	cathepsin L cysteine protease	0.0016	0.0065	0.0084
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0032	0.0349	0.045
Entamoeba histolytica	cysteine protease, putative	0.0016	0.0065	0.5
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.0193	0.3258	1
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0023	0.0188	0.5
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0065	0.047
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0065	0.5
Brugia malayi	Cathepsin L-like precursor	0.0016	0.0065	0.0295
Brugia malayi	Cathepsin L-like precursor	0.0016	0.0065	0.0295
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0056	0.0787	0.8824
Loa Loa (eye worm)	glutamate receptor 1	0.0024	0.021	0.152
Brugia malayi	Papain family cysteine protease containing protein	0.0016	0.0065	0.0295
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0065	0.5
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0016	0.0065	0.047
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0065	0.5
Schistosoma mansoni	glutamate receptor kainate	0.0024	0.021	0.0455
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0016	0.0065	0.0084
Brugia malayi	Glutamate receptor 2 precursor	0.0024	0.021	0.1365
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0029	0.0293	0.0377
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0243	0.1757
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	0.0884	1
Echinococcus granulosus	nmda type glutamate receptor	0.0032	0.0349	0.045
Brugia malayi	Cathepsin L-like precursor	0.0016	0.0065	0.0295
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0029	0.0293	0.0377
Schistosoma mansoni	serine-rich repeat protein	0.0104	0.165	0.4963
Loa Loa (eye worm)	ctsf protein	0.0016	0.0065	0.047
Echinococcus multilocularis	cathepsin L cysteine protease	0.0016	0.0065	0.0084
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0016	0.0065	0.0084
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0243	0.1757
Entamoeba histolytica	cysteine proteinase, putative	0.0016	0.0065	0.5
Trypanosoma cruzi	cruzipain precursor, putative	0.0062	0.0884	1
Loa Loa (eye worm)	cysteine protease	0.0016	0.0065	0.047
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0016	0.0065	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	0.0884	1
Echinococcus granulosus	lamin dm0	0.0026	0.0243	0.0313
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0029	0.0293	0.0377
Loa Loa (eye worm)	glutamate receptor 2	0.0024	0.021	0.152
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0023	0.0188	0.5
Schistosoma mansoni	glutamate receptor AMPA	0.0024	0.021	0.0455
Entamoeba histolytica	cysteine proteinase, putative	0.0016	0.0065	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0016	0.0065	0.0084
Schistosoma mansoni	glutamate receptor AMPA	0.0024	0.021	0.0455
Schistosoma mansoni	glutamate receptor kainate	0.0024	0.021	0.0455
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0029	0.0293	0.0377
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0065	0.5
Leishmania major	cathepsin L-like protease	0.0062	0.0884	1
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.0443	0.776	1
Echinococcus multilocularis	glutamate receptor 2	0.002	0.0131	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0243	0.1757
Echinococcus granulosus	cathepsin l1	0.0016	0.0065	0.0084
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0.0065	0.5
Brugia malayi	Cathepsin L-like precursor	0.0016	0.0065	0.0295
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0065	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0065	0.5
Brugia malayi	intermediate filament protein	0.0026	0.0243	0.1606
Echinococcus granulosus	glutamate receptor 2	0.002	0.0131	0.0169
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0016	0.0065	0.047
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.0884	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0065	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0065	0.5
Echinococcus granulosus	intermediate filament protein	0.0026	0.0243	0.0313
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0243	0.1606
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0016	0.0065	0.0084
Leishmania major	cathepsin L-like protease	0.0062	0.0884	1
Onchocerca volvulus		0.0026	0.0243	1
Brugia malayi	Cathepsin L-like precursor	0.0016	0.0065	0.0295

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 370 nM	[3H]Gabapentin binding in human A710 membrane expressing alpha2delta subunit of calcium channel	ChEMBL.	16321528
IC50 (binding)	= 370 nM	[3H]Gabapentin binding in human A710 membrane expressing alpha2delta subunit of calcium channel	ChEMBL.	16321528

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

No external resources registered for this compound

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 352540