TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 352.433 | Formula: C19H24N6O
H donors: 1 H acceptors: 3 LogP: 2 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccc(cc1)n1nc2c(c1C)c(C)nnc2N1CC[C@@H](C1)N
InChi: 1S/C19H24N6O/c1-4-26-16-7-5-15(6-8-16)25-13(3)17-12(2)21-22-19(18(17)23-25)24-10-9-14(20)11-24/h5-8,14H,4,9-11,20H2,1-3H3/t14-/m0/s1
InChiKey: OCXSSYNPSCOWLL-AWEZNQCLSA-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
Homo sapiens	calcium channel, voltage-dependent, alpha 2/delta subunit 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	voltage dependent calcium channel subunit	Get druggable targets OG5_133164	All targets in OG5_133164
Echinococcus multilocularis	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
Onchocerca volvulus		0.0077	0.0501	1
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0345	0.0554
Brugia malayi	RNA binding protein	0.0064	0.0345	0.0554
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0087	0.0616	0.1074
Onchocerca volvulus		0.0077	0.0501	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0087	0.0616	0.1074
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0501	0.0804
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.0195	0.1885	0.3021
Loa Loa (eye worm)	hypothetical protein	0.005	0.0186	0.0298
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0099	0.076	0.1218
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0099	0.076	0.0747
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.0345	0.0554
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0526	0.0842
Echinococcus granulosus	beta LACTamase domain containing family member	0.0077	0.0501	0.0488
Leishmania major	hypothetical protein, conserved	0.0077	0.0501	0.9498
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0345	0.0554
Brugia malayi	Thioredoxin reductase	0.0038	0.0044	0.0071
Echinococcus multilocularis	snurportin 1	0.0328	0.3445	0.3436
Echinococcus granulosus	voltage dependent calcium channel subunit	0.0403	0.4329	0.4321
Plasmodium vivax	ataxin-2 like protein, putative	0.0079	0.0526	1
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.0345	0.0332
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0345	0.0554
Trypanosoma brucei	PAB1-binding protein , putative	0.0079	0.0526	1
Trypanosoma brucei	hypothetical protein, conserved	0.0077	0.0501	0.9498
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.0387	0.4136	0.6627
Mycobacterium tuberculosis	Conserved protein	0.0077	0.0501	0.0858
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0097	0.073	0.1287
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0345	0.0554
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0501	0.0804
Trypanosoma cruzi	hypothetical protein, conserved	0.0077	0.0501	0.9498
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0099	0.076	0.1218
Mycobacterium tuberculosis	Probable dehydrogenase	0.0087	0.0616	0.1074
Mycobacterium tuberculosis	Conserved protein	0.0077	0.0501	0.0858
Mycobacterium tuberculosis	Probable lipase LipD	0.0077	0.0501	0.0858
Brugia malayi	RNA, U transporter 1	0.0087	0.0623	0.0998
Mycobacterium tuberculosis	Probable lipase LipE	0.0077	0.0501	0.0858
Trypanosoma cruzi	PAB1-binding protein , putative	0.0079	0.0526	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0099	0.076	0.0747
Echinococcus multilocularis	tumor protein p63	0.036	0.3825	0.3816
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0345	0.0554
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0501	0.0804
Brugia malayi	beta-lactamase	0.0077	0.0501	0.0804
Mycobacterium ulcerans	glutaminase	0.0566	0.624	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0097	0.073	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0077	0.0501	0.0804
Brugia malayi	Cache domain containing protein	0.0179	0.1692	0.2712
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0099	0.076	0.1218
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.0345	0.0554
Brugia malayi	beta-lactamase family protein	0.0077	0.0501	0.0804
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.0345	0.0554
Brugia malayi	glutathione reductase	0.0038	0.0044	0.0071
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0328	0.3445	0.552
Brugia malayi	glutaminase DH11.1	0.0566	0.624	1
Mycobacterium tuberculosis	Probable hydrolase	0.0077	0.0501	0.0858
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0216	0.0347
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0077	0.0501	0.0804
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0087	0.0616	0.1074
Loa Loa (eye worm)	thioredoxin reductase	0.0038	0.0044	0.0071
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0492	0.5371	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0186	0.0298
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0087	0.0616	0.5025
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0099	0.076	0.1218
Trypanosoma cruzi	hypothetical protein, conserved	0.0077	0.0501	0.9498
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0077	0.0501	0.0488
Brugia malayi	beta-lactamase family protein	0.0077	0.0501	0.0804
Loa Loa (eye worm)	beta-lactamase	0.0077	0.0501	0.0804
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0501	0.0804
Schistosoma mansoni	hypothetical protein	0.0208	0.2041	0.3271
Echinococcus granulosus	thioredoxin glutathione reductase	0.0039	0.005	0.0036
Brugia malayi	TAR-binding protein	0.0064	0.0345	0.0554
Schistosoma mansoni	hypothetical protein	0.0035	0.0014	0.0022
Schistosoma mansoni	serine-rich repeat protein	0.0208	0.2041	0.3271
Plasmodium falciparum	ataxin-2 like protein, putative	0.0079	0.0526	1
Schistosoma mansoni	cellular tumor antigen P53	0.0053	0.0216	0.0347
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0039	0.005	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1692	0.2712
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0186	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0501	0.0804
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0099	0.076	0.0747
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0186	0.0298
Echinococcus granulosus	snurportin 1	0.0328	0.3445	0.3436
Loa Loa (eye worm)	glutathione reductase	0.0038	0.0044	0.0071
Echinococcus granulosus	tar DNA binding protein	0.0064	0.0345	0.0332
Mycobacterium tuberculosis	Probable oxidoreductase	0.0097	0.073	0.1287
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0099	0.076	0.0747
Brugia malayi	hypothetical protein	0.0051	0.0197	0.0315
Mycobacterium tuberculosis	Conserved protein	0.0077	0.0501	0.0858
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0087	0.0616	0.1074
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0077	0.0501	0.0858
Loa Loa (eye worm)	glutaminase 2	0.0566	0.624	1
Schistosoma mansoni	hypothetical protein	0.0328	0.3445	0.552
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0501	0.0804
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0077	0.0501	0.0858
Plasmodium falciparum	ataxin-2 like protein, putative	0.0079	0.0526	1
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.0887	1	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0077	0.0501	0.0858
Trypanosoma cruzi	PAB1-binding protein , putative	0.0079	0.0526	1
Onchocerca volvulus		0.0077	0.0501	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0077	0.0501	0.0804
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0097	0.073	0.1287
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.0403	0.4329	0.4321
Echinococcus granulosus	tumor protein p63	0.036	0.3825	0.3816
Brugia malayi	hypothetical protein	0.0079	0.0526	0.0842
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0077	0.0501	0.0804
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0099	0.076	0.1218
Schistosoma mansoni	glutaminase	0.0566	0.624	1
Trichomonas vaginalis	glutaminase, putative	0.0566	0.624	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0077	0.0501	0.0858
Toxoplasma gondii	LsmAD domain-containing protein	0.0079	0.0526	1
Leishmania major	hypothetical protein, conserved	0.0079	0.0526	1
Plasmodium vivax	hypothetical protein, conserved	0.0077	0.0501	0.9498
Loa Loa (eye worm)	RNA binding protein	0.0064	0.0345	0.0554
Loa Loa (eye worm)	glutaminase	0.0566	0.624	1
Mycobacterium tuberculosis	Probable reductase	0.0087	0.0616	0.1074
Toxoplasma gondii	ABC1 family protein	0.0077	0.0501	0.9498

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2 nM	Binding affinity at voltage-gated calcium channel subunit alpha2delta1	ChEMBL.	20566291
IC50 (binding)	= 10 nM	Binding affinity at voltage-gated calcium channel subunit alpha2delta2	ChEMBL.	20566291

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: CHEMBL1801177

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 1090910