TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 407.382 | Formula: C17H32Cl2N6O
H donors: 2 H acceptors: 0 LogP: 2.91 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCCN(C(=N)N)Cc1cc(cc(c1)OC)CN(C(=N)N)CCC.Cl.Cl
InChi: 1S/C17H30N6O.2ClH/c1-4-6-22(16(18)19)11-13-8-14(10-15(9-13)24-3)12-23(7-5-2)17(20)21;;/h8-10H,4-7,11-12H2,1-3H3,(H3,18,19)(H3,20,21);2*1H
InChiKey: AGLIEYLNSZPHFT-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0071	0.0818	0.0818
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0133	0.2706	0.7742
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0071	0.0818	0.234
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0158	0.3495	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0903	0.1291
Echinococcus granulosus	calpain A	0.01	0.17	0.17
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0073	0.085	0.1216
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.005	0.0141	0.0402
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.01	0.17	0.17
Onchocerca volvulus		0.008	0.1081	0.1516
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0177	0.4087	0.6221
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0071	0.0818	0.5
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0071	0.0818	0.291
Brugia malayi	Peptidase family M1 containing protein	0.0071	0.0818	0.1169
Loa Loa (eye worm)	aminopeptidase N	0.0071	0.0818	0.1169
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0071	0.0818	0.0818
Schistosoma mansoni	Nep2 peptidase (M13 family)	0.005	0.0141	0.0402
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.01	0.17	0.4865
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0113	0.0162
Onchocerca volvulus		0.006	0.0453	0.0532
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0089	0.1373	0.3927
Loa Loa (eye worm)	hypothetical protein	0.0073	0.085	0.1216
Entamoeba histolytica	aminopeptidase, putative	0.0071	0.0818	0.5
Loa Loa (eye worm)	hypothetical protein	0.0073	0.085	0.1216
Echinococcus multilocularis	endothelin converting enzyme 1	0.0098	0.164	0.164
Schistosoma mansoni	family M1 non-peptidase homologue (M01 family)	0.0046	0.0043	0.0122
Echinococcus granulosus	cathepsin b	0.0133	0.2706	0.2706
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0098	0.164	0.2345
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0071	0.0818	0.5
Loa Loa (eye worm)	matrixin family protein	0.0177	0.4087	0.5843
Mycobacterium leprae	probable zinc metalloprotease	0.0098	0.164	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0133	0.2706	0.7742
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0903	0.1291
Loa Loa (eye worm)	hypothetical protein	0.008	0.1081	0.1546
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.005	0.0141	0.0402
Loa Loa (eye worm)	hypothetical protein	0.0073	0.085	0.1216
Echinococcus multilocularis	cathepsin b	0.0133	0.2706	0.2706
Brugia malayi	Hemopexin family protein	0.0113	0.2112	0.302
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0133	0.2706	0.7742
Toxoplasma gondii	peptidase family M13 protein	0.0098	0.164	0.5
Brugia malayi	calpain family protein 1	0.0096	0.1567	0.224
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0071	0.0818	0.0818
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0903	0.1291
Loa Loa (eye worm)	hypothetical protein	0.0098	0.164	0.2345
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0369	1	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0453	0.0647
Loa Loa (eye worm)	hypothetical protein	0.0098	0.164	0.2345
Brugia malayi	Matrixin family protein	0.008	0.1081	0.1546
Echinococcus granulosus	aminopeptidase N	0.0243	0.6102	0.6102
Trypanosoma brucei	Aminopeptidase M1, putative	0.0071	0.0818	0.5
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.005	0.0141	0.0402
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0071	0.0818	0.0818
Brugia malayi	Peptidase family M13 containing protein	0.0098	0.164	0.2345
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1232	0.1761
Brugia malayi	Matrixin family protein	0.008	0.1081	0.1546
Onchocerca volvulus	Matrilysin homolog	0.008	0.1081	0.1516
Loa Loa (eye worm)	hypothetical protein	0.008	0.1081	0.1546
Loa Loa (eye worm)	hypothetical protein	0.0171	0.3898	0.5573
Loa Loa (eye worm)	hypothetical protein	0.0096	0.1567	0.224
Onchocerca volvulus		0.0071	0.0818	0.1103
Echinococcus multilocularis	aminopeptidase N	0.0243	0.6102	0.6102
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0071	0.0818	0.0818
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0133	0.2706	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0071	0.0818	0.0818
Echinococcus multilocularis	cathepsin b	0.0133	0.2706	0.2706
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0096	0.1567	0.4482
Mycobacterium ulcerans	hydrolase	0.0097	0.1619	0.9741
Loa Loa (eye worm)	calpain family protein 1	0.0096	0.1567	0.224
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0903	0.1291
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0043	0.0061
Echinococcus multilocularis	calpain family protein 1, d	0.007	0.0788	0.0788
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0071	0.0818	0.0818
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.01	0.17	0.17
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1619	0.2315
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0071	0.0818	0.0818
Mycobacterium ulcerans	zinc metalloprotease	0.0098	0.164	1
Echinococcus granulosus	cathepsin b	0.0133	0.2706	0.2706
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0073	0.085	0.1216
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0071	0.0818	0.291
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0071	0.0818	0.5
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0071	0.0818	0.234
Brugia malayi	hypothetical protein	0.0071	0.0818	0.1169
Brugia malayi	cathepsin B-like cysteine proteinase	0.0133	0.2706	0.3869
Schistosoma mansoni	hypothetical protein	0.0113	0.2112	0.6044
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0196	0.4673	0.6681
Brugia malayi	Matrixin family protein	0.008	0.1081	0.1546
Loa Loa (eye worm)	hypothetical protein	0.0098	0.164	0.2345
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0071	0.0818	0.5
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0071	0.0818	0.0818
Brugia malayi	Peptidase family M1 containing protein	0.0243	0.6102	0.8724
Echinococcus granulosus	endothelin converting enzyme 1	0.0098	0.164	0.164
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.0098	0.164	1
Trypanosoma cruzi	aminopeptidase, putative	0.0071	0.0818	0.291
Loa Loa (eye worm)	hypothetical protein	0.007	0.0788	0.1126
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0098	0.164	0.4693
Loa Loa (eye worm)	hypothetical protein	0.0073	0.085	0.1216
Loa Loa (eye worm)	hypothetical protein	0.0133	0.2706	0.3869
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.01	0.17	0.4865
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0071	0.0818	0.5
Loa Loa (eye worm)	matrixin family protein	0.0272	0.6994	1
Trypanosoma brucei	Aminopeptidase M1, putative	0.0071	0.0818	0.5
Echinococcus multilocularis	calpain A	0.01	0.17	0.17
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0903	0.1291
Brugia malayi	Matrixin family protein	0.008	0.1081	0.1546
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0043	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0903	0.1291
Onchocerca volvulus	Matrilysin homolog	0.0256	0.6501	1
Loa Loa (eye worm)	matrix metalloproteinase	0.008	0.1081	0.1546
Brugia malayi	Matrixin family protein	0.0272	0.6994	1
Brugia malayi	calpain family protein 1	0.0096	0.1567	0.224
Onchocerca volvulus		0.0243	0.6102	0.9376
Onchocerca volvulus		0.0113	0.2112	0.313
Loa Loa (eye worm)	calpain family protein 1	0.007	0.0788	0.1126
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0133	0.2706	0.7742
Loa Loa (eye worm)	hypothetical protein	0.0158	0.3495	0.4997
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0071	0.0818	0.0818
Loa Loa (eye worm)	hypothetical protein	0.0218	0.5327	0.7616
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0097	0.1619	0.2315
Schistosoma mansoni	neprilysin-2 (M13 family)	0.005	0.0141	0.0402
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0046	0.0043	0.0043

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 20.6 uM	Ability to inhibit MK-801 binding to the NMDA receptor was determined	ChEMBL.	9934452
IC50 (binding)	= 20.6 uM	Ability to inhibit MK-801 binding to the NMDA receptor was determined	ChEMBL.	9934452
IC50 (binding)	= 55.26 uM	Ability to inhibit MK-801 binding to NMDA receptor in the presence of 100 microM of spermidine was determined	ChEMBL.	9934452
IC50 (binding)	= 55.26 uM	Ability to inhibit MK-801 binding to NMDA receptor in the presence of 100 microM of spermidine was determined	ChEMBL.	9934452

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.

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Detailed information for compound 205011