TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 297.355 | Formula: C16H19N5O
H donors: 1 H acceptors: 3 LogP: 2.61 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccc(cc1)n1nc2c(c1C)c(C)nnc2NC
InChi: 1S/C16H19N5O/c1-5-22-13-8-6-12(7-9-13)21-11(3)14-10(2)18-19-16(17-4)15(14)20-21/h6-9H,5H2,1-4H3,(H,17,19)
InChiKey: PSRVKIMUQGXDRE-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Entamoeba histolytica	hypothetical protein	0.0038	0.0284	1
Plasmodium vivax	vivapain-2	0.0017	0.0048	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0158	0.1656	0.5
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0042	0.0222
Brugia malayi	von Willebrand factor type A domain containing protein	0.0016	0.0042	0.0138
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0048	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0042	0.0222
Toxoplasma gondii	hypothetical protein	0.0048	0.0406	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0048	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0017	0.0048	1
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0299	0.3276	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0017	0.0048	0.0013
Echinococcus multilocularis	cathepsin L cysteine protease	0.0017	0.0048	0.0048
Brugia malayi	Papain family cysteine protease containing protein	0.0017	0.0048	0.0168
Onchocerca volvulus		0.0017	0.0048	0.0495
Echinococcus multilocularis	cysteine protease	0.0017	0.0048	0.0048
Onchocerca volvulus	Cathepsin F homolog	0.0017	0.0048	0.0495
Leishmania major	cathepsin L-like protease	0.0065	0.0593	0.169
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0048	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0065	0.0593	0.169
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0048	1
Echinococcus granulosus	voltage dependent calcium channel subunit	0.0403	0.4468	0.4468
Schistosoma mansoni	hypothetical protein	0.0038	0.0284	0.0571
Entamoeba histolytica	cysteine proteinase, putative	0.0017	0.0048	0.0235
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.0593	0.0879
Brugia malayi	Cache domain containing protein	0.0179	0.1896	1
Brugia malayi	hypothetical protein	0.0038	0.0284	0.1425
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0048	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0048	1
Brugia malayi	intermediate filament protein	0.0027	0.0157	0.0749
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0157	0.0828
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0048	1
Loa Loa (eye worm)	CUTiclin family member	0.0016	0.0042	0.0222
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0042	0.0222
Loa Loa (eye worm)	von Willebrand factor domain-containing protein	0.0016	0.0042	0.0222
Onchocerca volvulus	Cathepsin L homolog	0.0017	0.0048	0.0495
Schistosoma mansoni	cathepsin F (C01 family)	0.0017	0.0048	0.0013
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0048	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0048	0.0252
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0048	1
Toxoplasma gondii	cathepsin CPL	0.0017	0.0048	0.0156
Brugia malayi	Cathepsin L-like precursor	0.0017	0.0048	0.0168
Mycobacterium ulcerans	hypothetical protein	0.0158	0.1656	0.5
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0335	0.0889
Onchocerca volvulus		0.0017	0.0048	0.0495
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0142	0.1473	0.3871
Brugia malayi	Cathepsin L-like precursor	0.0017	0.0048	0.0168
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0017	0.0048	0.0048
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0042	0.0222
Entamoeba histolytica	hypothetical protein	0.0038	0.0284	1
Echinococcus granulosus	lamin dm0	0.0027	0.0157	0.0157
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.0403	0.4468	0.4468
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.0593	0.0879
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1896	1
Echinococcus multilocularis	collagen alpha 1(VII) chain	0.0016	0.0042	0.0042
Onchocerca volvulus		0.0027	0.0157	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.0593	0.0879
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0284	0.0571
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0016	0.0085
Plasmodium vivax	vivapain-2	0.0017	0.0048	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0299	0.3276	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0048	1
Loa Loa (eye worm)	cysteine protease	0.0017	0.0048	0.0252
Loa Loa (eye worm)	CUTiclin-Like family member	0.0016	0.0042	0.0222
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0042	0.0222
Onchocerca volvulus		0.0017	0.0048	0.0495
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.0593	0.0879
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.0593	0.0879
Echinococcus granulosus	collagen alpha 1VII chain	0.0016	0.0042	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0042	0.0222
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0042	0.0222
Onchocerca volvulus		0.0027	0.0157	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0042	0.0222
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0048	1
Onchocerca volvulus		0.0017	0.0048	0.0495
Loa Loa (eye worm)	fibroinase	0.0017	0.0048	0.0252
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0017	0.0048	0.0048
Schistosoma mansoni	lamin	0.0027	0.0157	0.0271
Echinococcus multilocularis	musashi	0.0027	0.0157	0.0157
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0042	0.0335	0.0889
Brugia malayi	von Willebrand factor type A domain containing protein	0.0016	0.0042	0.0138
Echinococcus granulosus	intermediate filament protein	0.0027	0.0157	0.0157
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.0195	0.2085	0.4821
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.0593	0.0879
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0017	0.0048	0.0048
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0017	0.0048	1
Echinococcus multilocularis	cysteine protease	0.0017	0.0048	0.0048
Brugia malayi	von Willebrand factor type A domain containing protein	0.0016	0.0042	0.0138
Brugia malayi	Cathepsin L-like precursor	0.0017	0.0048	0.0168
Loa Loa (eye worm)	von Willebrand factor type A domain-containing protein	0.0016	0.0042	0.0222
Brugia malayi	Zona pellucida-like domain containing protein	0.0016	0.0042	0.0138
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0017	0.0048	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0017	0.0048	0.0048
Brugia malayi	von Willebrand factor type A domain containing protein	0.0016	0.0042	0.0138
Echinococcus granulosus	lamin	0.0027	0.0157	0.0157
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0048	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0065	0.0593	0.169
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0017	0.0048	0.0252
Entamoeba histolytica	cysteine proteinase, putative	0.0017	0.0048	0.0235
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.0593	0.0879
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.0387	0.428	1
Leishmania major	mitochondrial DNA polymerase beta	0.0299	0.3276	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0284	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0048	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0048	1
Schistosoma mansoni	serine-rich repeat protein	0.0208	0.2237	0.5179
Brugia malayi	Cathepsin L-like precursor	0.0017	0.0048	0.0168
Onchocerca volvulus		0.0017	0.0048	0.0495
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0048	1
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.0887	1	1
Treponema pallidum	76K protein	0.0016	0.0042	0.5
Entamoeba histolytica	hypothetical protein	0.0038	0.0284	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.0593	0.0879
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0017	0.0048	1
Leishmania major	cathepsin L-like protease	0.0065	0.0593	0.169
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0048	1
Brugia malayi	von Willebrand factor type A domain containing protein	0.0016	0.0042	0.0138
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0051	0.044	0.1215
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0299	0.3276	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0017	0.0048	0.0048
Trypanosoma cruzi	cruzipain precursor, putative	0.0065	0.0593	0.169
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0042	0.0222
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0048	1
Entamoeba histolytica	cysteine protease, putative	0.0017	0.0048	0.0235
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0017	0.0048	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0065	0.0593	0.169
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0157	0.0749
Brugia malayi	MH2 domain containing protein	0.0121	0.1238	0.6496
Onchocerca volvulus	Cathepsin L homolog	0.0017	0.0048	0.0495
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0048	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0157	0.0828
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0048	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0042	0.0222
Loa Loa (eye worm)	transcription factor SMAD2	0.0121	0.1238	0.6526
Brugia malayi	von Willebrand factor type A domain containing protein	0.0016	0.0042	0.0138
Schistosoma mansoni	lamin	0.0027	0.0157	0.0271
Brugia malayi	von Willebrand factor type A domain containing protein	0.0016	0.0042	0.0138
Onchocerca volvulus		0.0017	0.0048	0.0495
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0157	0.0271
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0151	0.0798
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.0593	0.0879
Brugia malayi	Zona pellucida-like domain containing protein	0.0016	0.0042	0.0138
Echinococcus multilocularis	lamin dm0	0.0027	0.0157	0.0157
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.0593	0.0879
Trypanosoma cruzi	major cysteine proteinase, putative	0.0051	0.0435	0.1199
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0157	0.0828
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0016	0.0042	0.0138
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0142	0.1473	0.4416
Brugia malayi	Cathepsin L-like precursor	0.0017	0.0048	0.0168
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0042	0.0222
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0048	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0042	0.0222
Treponema pallidum	hypothetical protein	0.0016	0.0042	0.5
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0017	0.0048	0.0252
Brugia malayi	Cathepsin L-like precursor	0.0017	0.0048	0.0168
Leishmania major	cathepsin L-like protease	0.0065	0.0593	0.169
Loa Loa (eye worm)	MH2 domain-containing protein	0.0121	0.1238	0.6526
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0048	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0016	0.0042	0.0138
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0059	0.0529	0.1491
Brugia malayi	hypothetical protein	0.0016	0.0042	0.0138
Echinococcus multilocularis	lamin	0.0027	0.0157	0.0157
Echinococcus granulosus	cathepsin l1	0.0017	0.0048	0.0048
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0042	0.0222
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0048	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0284	0.0284
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0048	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0142	0.1473	0.4416
Schistosoma mansoni	hypothetical protein	0.0208	0.2237	0.5179
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0284	0.0284
Loa Loa (eye worm)	ctsf protein	0.0017	0.0048	0.0252
Brugia malayi	von Willebrand Factor	0.0016	0.0042	0.0138
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0065	0.0593	0.0879
Brugia malayi	von Willebrand factor type A domain containing protein	0.0016	0.0042	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0042	0.0222
Onchocerca volvulus		0.0017	0.0048	0.0495
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0335	0.0889

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 22 nM	Binding affinity at voltage-gated calcium channel subunit alpha2delta1	ChEMBL.	20566291
IC50 (binding)	= 537 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: CHEMBL1801208

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 1083497