TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 416.519 | Formula: C24H28N6O
H donors: 2 H acceptors: 3 LogP: 4.08 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccc(cc1)n1c(C)c2c(c1C)c(C)nnc2NCc1n[nH]cc1C1CC1
InChi: 1S/C24H28N6O/c1-5-31-19-10-8-18(9-11-19)30-15(3)22-14(2)27-29-24(23(22)16(30)4)25-13-21-20(12-26-28-21)17-6-7-17/h8-12,17H,5-7,13H2,1-4H3,(H,25,29)(H,26,28)
InChiKey: RAUKMMLFARMMTG-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
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0033	0.0104	0.0312
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0163	0.1675
Echinococcus granulosus	peptidase Clp S14 family	0.0059	0.0508	0.0473
Loa Loa (eye worm)	jmjC domain-containing protein	0.0059	0.0521	0.0982
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0089	0.0988	1
Echinococcus multilocularis	geminin	0.0167	0.22	0.22
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0108	0.0142
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0347	0.0628
Echinococcus multilocularis	microtubule associated protein 2	0.0668	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0076	0.0784	1
Onchocerca volvulus	Pyruvate kinase homolog	0.0033	0.0108	0.0219
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0076	0.0784	0.1518
Schistosoma mansoni	peptidase Clp (S14 family)	0.0089	0.0988	0.0949
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0265	0.372	0.7491
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0059	0.0508	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0059	0.0508	0.4744
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0076	0.0784	0.2333
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0076	0.0784	1
Echinococcus multilocularis	pyruvate kinase	0.0033	0.0108	0.0108
Trichomonas vaginalis	set domain proteins, putative	0.0234	0.3237	1
Plasmodium vivax	pyruvate kinase, putative	0.0033	0.0108	0.0684
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0298	0.0256
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0043	0.0011
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0298	0.053
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0988	0.1932
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0298	0.0256
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0344	0.4953	1
Echinococcus multilocularis	jumonji domain containing protein	0.004	0.0219	0.0219
Onchocerca volvulus	Pyruvate kinase homolog	0.0033	0.0108	0.0219
Echinococcus granulosus	pyruvate kinase	0.0033	0.0108	0.0071
Onchocerca volvulus		0.0234	0.3237	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0089	0.0988	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0163	0.1675
Echinococcus granulosus	voltage dependent calcium channel subunit	0.0202	0.2736	0.2708
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0163	0.012
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0138	0.0095
Brugia malayi	PHD-finger family protein	0.0029	0.0043	0.0011
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0076	0.0784	1
Trypanosoma brucei	glucosidase, putative	0.0076	0.0784	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0076	0.0784	0.2333
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0347	0.0628
Plasmodium vivax	SET domain protein, putative	0.0029	0.0054	0.0114
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0054	0.0054
Echinococcus granulosus	PHD finger protein rhinoceros	0.0029	0.0043	0.0006
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0163	0.012
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0109	0.0144
Schistosoma mansoni	pyruvate kinase	0.0033	0.0108	0.0065
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0036	0.0163	0.0391
Echinococcus granulosus	pyruvate kinase	0.0033	0.0108	0.0071
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0138	0.0095
Onchocerca volvulus	Pyruvate kinase homolog	0.0033	0.0108	0.0219
Echinococcus granulosus	lysosomal alpha glucosidase	0.0344	0.4953	0.4934
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0347	0.0628
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0298	0.0298
Echinococcus granulosus	peregrin	0.0029	0.0043	0.0006
Echinococcus multilocularis	peregrin	0.0029	0.0043	0.0043
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0163	0.1675
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0094	0.1063	0.103
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.0443	0.65	0.65
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0089	0.0988	0.0988
Brugia malayi	follicle stimulating hormone receptor	0.0265	0.372	0.7491
Trichomonas vaginalis	alpha-glucosidase, putative	0.0076	0.0784	0.2333
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.0108	0.0142
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0089	0.0988	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0089	0.0988	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0076	0.0784	0.2333
Brugia malayi	Inositol-1	0.0036	0.0163	0.0254
Schistosoma mansoni	alpha glucosidase	0.0076	0.0784	0.0744
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0089	0.0988	1
Trichomonas vaginalis	pyruvate kinase, putative	0.0033	0.0108	0.0219
Trichomonas vaginalis	alpha-glucosidase, putative	0.0076	0.0784	0.2333
Schistosoma mansoni	alpha-glucosidase	0.0296	0.4207	0.4182
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0089	0.0988	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0298	0.0256
Echinococcus granulosus	lysine specific demethylase 5A	0.0035	0.0138	0.0101
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0298	0.0298
Toxoplasma gondii	hypothetical protein	0.0031	0.0075	0.0335
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.0108	0.0142
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0054	0.0011
Brugia malayi	jmjC domain containing protein	0.0094	0.1063	0.2085
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0054	0.0011
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0054	0.0011
Onchocerca volvulus		0.0029	0.0054	0.005
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0076	0.0784	0.2333
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0054	0.0054
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.0108	0.0142
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0036	0.0163	0.0391
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0036	0.0163	0.1267
Echinococcus granulosus	voltage dependent calcium channel subunit	0.0443	0.65	0.6487
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0344	0.4953	0.4953
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0985	0.1927
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0033	0.0108	0.0938
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0109	0.0144
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0033	0.0108	0.0112
Schistosoma mansoni	alpha-glucosidase	0.0296	0.4207	0.4182
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0059	0.0508	1
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0033	0.0108	0.0938
Schistosoma mansoni	microtubule-associated protein tau	0.0668	1	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0054	0.0114
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0089	0.0988	1
Brugia malayi	Bromodomain containing protein	0.0029	0.0043	0.0011
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0033	0.0108	0.0142
Echinococcus multilocularis	pyruvate kinase	0.0033	0.0108	0.0108
Echinococcus granulosus	neutral alpha glucosidase AB	0.0076	0.0784	0.075
Giardia lamblia	Pyruvate kinase	0.0033	0.0108	1
Schistosoma mansoni	hypothetical protein	0.0033	0.0109	0.0066
Echinococcus granulosus	geminin	0.0167	0.22	0.2171
Trichomonas vaginalis	inositol monophosphatase, putative	0.0036	0.0163	0.0391
Echinococcus multilocularis	lysine specific demethylase 5A	0.0035	0.0138	0.0138
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0089	0.0988	0.0954
Schistosoma mansoni	hypothetical protein	0.0167	0.22	0.2166
Echinococcus granulosus	inositol monophosphatase 1	0.0036	0.0163	0.0126
Leishmania major	pyruvate kinase	0.0033	0.0108	0.0938
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0036	0.0163	0.1675
Brugia malayi	jmjC domain containing protein	0.0035	0.0138	0.0203
Schistosoma mansoni	hypothetical protein	0.0167	0.22	0.2166
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0076	0.0784	0.7843
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.0202	0.2736	0.2736
Loa Loa (eye worm)	inositol-1	0.0036	0.0163	0.0254
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0076	0.0784	0.1518
Trypanosoma brucei	pyruvate kinase 1	0.0033	0.0108	0.0938
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0033	0.0108	0.0142
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.0098	0.1114	0.1075
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0089	0.0988	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0298	0.053
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0344	0.4953	0.4953
Brugia malayi	Probable ClpP-like protease	0.0089	0.0988	0.1932
Brugia malayi	Pre-SET motif family protein	0.0029	0.0054	0.0033
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0205	0.2795	0.5608
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0054	0.0033
Loa Loa (eye worm)	jmjC domain-containing protein	0.0035	0.0138	0.0203
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0347	0.0628
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0054	0.0017
Leishmania major	pyruvate kinase	0.0033	0.0108	0.0938
Leishmania major	alpha glucosidase II subunit, putative	0.0076	0.0784	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0031	0.0075	0.0335
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0029	0.0043	0.0043
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.0193	0.2607	0.2575
Onchocerca volvulus	Alhambra homolog	0.0029	0.0043	0.0017
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0036	0.0163	0.0625
Trichomonas vaginalis	alpha-glucosidase, putative	0.0076	0.0784	0.2333
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0059	0.0508	0.0508
Schistosoma mansoni	serine-rich repeat protein	0.0104	0.1217	0.1179
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0076	0.0784	0.2333
Plasmodium falciparum	pyruvate kinase	0.0033	0.0108	0.0684
Brugia malayi	Cache domain containing protein	0.0089	0.0985	0.1927
Schistosoma mansoni	hypothetical protein	0.0104	0.1217	0.1179
Schistosoma mansoni	jumonji domain containing protein	0.0075	0.0761	0.0721
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0054	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0364	0.0662
Trypanosoma cruzi	hypothetical protein, conserved	0.0076	0.0784	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0298	0.0262
Brugia malayi	Pre-SET motif family protein	0.0205	0.2795	0.5608
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0344	0.4953	1
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0076	0.0784	0.0784
Echinococcus granulosus	jumonji domain containing protein	0.004	0.0219	0.0182
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0031	0.0075	0.0335
Trypanosoma brucei	pyruvate kinase 1, putative	0.0033	0.0108	0.0938
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0094	0.1063	0.1063
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0163	0.1675
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0089	0.0988	1
Loa Loa (eye worm)	PHD-finger family protein	0.0029	0.0043	0.0011
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0298	0.0262
Schistosoma mansoni	pyruvate kinase	0.0033	0.0108	0.0065
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0089	0.0988	1
Echinococcus multilocularis	inositol monophosphatase 1	0.0036	0.0163	0.0163
Toxoplasma gondii	pyruvate kinase PyK1	0.0033	0.0108	0.0684
Onchocerca volvulus		0.0199	0.2694	0.8304
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0089	0.0988	1
Trichomonas vaginalis	pyruvate kinase, putative	0.0033	0.0108	0.0219
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0033	0.0108	0.0362
Trichomonas vaginalis	alpha-glucosidase, putative	0.0076	0.0784	0.2333

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 68 nM	[3H]Gabapentin binding in human A710 membrane expressing alpha2delta subunit of calcium channel	ChEMBL.	16321528
IC50 (binding)	= 68 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 352696