TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 210.316 | Formula: C12H22N2O
H donors: 1 H acceptors: 2 LogP: 2.61 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCC(n1cncc1)C(O)C
InChi: 1S/C12H22N2O/c1-3-4-5-6-7-12(11(2)15)14-9-8-13-10-14/h8-12,15H,3-7H2,1-2H3
InChiKey: NEUJWNIPOOBBPG-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
Bos taurus	Adenosine deaminase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Probable adenosine deaminase Add (adenosine aminohydrolase)	Get druggable targets OG5_127245	All targets in OG5_127245
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127245	All targets in OG5_127245
Leishmania donovani	adenine aminohydrolase	Get druggable targets OG5_127245	All targets in OG5_127245
Schistosoma mansoni	adenosine deaminase-related	Get druggable targets OG5_127245	All targets in OG5_127245
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127245	All targets in OG5_127245
Leishmania braziliensis	adenine aminohydrolase	Get druggable targets OG5_127245	All targets in OG5_127245
Treponema pallidum	adenosine deaminase	Get druggable targets OG5_127245	All targets in OG5_127245
Trichomonas vaginalis	adenosine deaminase, putative	Get druggable targets OG5_127245	All targets in OG5_127245
Leishmania infantum	adenine aminohydrolase	Get druggable targets OG5_127245	All targets in OG5_127245
Schistosoma mansoni	adenosine deaminase	Get druggable targets OG5_127245	All targets in OG5_127245
Candida albicans	similar to S. cerevisiae AAH1 (YNL141W) adenine aminohydrolase	Get druggable targets OG5_127245	All targets in OG5_127245
Neospora caninum	adenosine/AMP deaminase domain containing protein, putative	Get druggable targets OG5_127245	All targets in OG5_127245
Trichomonas vaginalis	adenosine deaminase, putative	Get druggable targets OG5_127245	All targets in OG5_127245
Entamoeba histolytica	adenosine deaminase, putative	Get druggable targets OG5_127245	All targets in OG5_127245
Babesia bovis	adenosine deaminase, putative	Get druggable targets OG5_127245	All targets in OG5_127245
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127245	All targets in OG5_127245
Candida albicans	similar to S. cerevisiae AAH1 (YNL141W) adenine aminohydrolase	Get druggable targets OG5_127245	All targets in OG5_127245
Echinococcus multilocularis	adenosine deaminase	Get druggable targets OG5_127245	All targets in OG5_127245
Schistosoma japonicum	ko:K01488 adenosine deaminase [EC3.5.4.4], putative	Get druggable targets OG5_127245	All targets in OG5_127245
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127245	All targets in OG5_127245
Plasmodium falciparum	adenosine deaminase	Get druggable targets OG5_127245	All targets in OG5_127245
Mycobacterium ulcerans	adenosine deaminase	Get druggable targets OG5_127245	All targets in OG5_127245
Neospora caninum	Adenosine deaminase (EC 3.5.4.4), related	Get druggable targets OG5_127245	All targets in OG5_127245
Toxoplasma gondii	Adenosine/AMP deaminase domain-containing protein	Get druggable targets OG5_127245	All targets in OG5_127245
Entamoeba histolytica	adenosine deaminase, putative	Get druggable targets OG5_127245	All targets in OG5_127245
Schistosoma japonicum	ko:K01488 adenosine deaminase [EC3.5.4.4], putative	Get druggable targets OG5_127245	All targets in OG5_127245
Brugia malayi	Adenosine/AMP deaminase family protein	Get druggable targets OG5_127245	All targets in OG5_127245
Plasmodium knowlesi	adenosine deaminase, putative	Get druggable targets OG5_127245	All targets in OG5_127245
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127245	All targets in OG5_127245
Toxoplasma gondii	Adenosine/AMP deaminase domain-containing protein	Get druggable targets OG5_127245	All targets in OG5_127245
Plasmodium berghei	adenosine deaminase, putative	Get druggable targets OG5_127245	All targets in OG5_127245
Plasmodium yoelii	adenosine deaminase	Get druggable targets OG5_127245	All targets in OG5_127245
Leishmania major	adenine aminohydrolase	Get druggable targets OG5_127245	All targets in OG5_127245
Onchocerca volvulus	Adenosine deaminase homolog	Get druggable targets OG5_127245	All targets in OG5_127245
Leishmania mexicana	adenine aminohydrolase	Get druggable targets OG5_127245	All targets in OG5_127245
Plasmodium vivax	adenosine deaminase, putative	Get druggable targets OG5_127245	All targets in OG5_127245
Mycobacterium leprae	Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE)	Get druggable targets OG5_127245	All targets in OG5_127245
Echinococcus granulosus	adenosine deaminase	Get druggable targets OG5_127245	All targets in OG5_127245

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Dictyostelium discoideum	adenosine deaminase-related growth factor	Adenosine deaminase	363 aa	299 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Cathepsin L-like precursor	0.0057	0.0635	0.2176
Trypanosoma cruzi	cysteine peptidase, putative	0.025	1	1
Mycobacterium tuberculosis	Probable adenosine deaminase Add (adenosine aminohydrolase)	0.0104	0.2917	0.5
Mycobacterium ulcerans	adenosine deaminase	0.0104	0.2917	0.5
Loa Loa (eye worm)	hypothetical protein	0.0104	0.2917	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.025	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0085	0.1995	0.684
Onchocerca volvulus		0.0085	0.1995	0.5961
Plasmodium vivax	vivapain-2	0.0085	0.1995	0.684
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0085	0.1995	0.684
Echinococcus granulosus	cathepsin l1	0.0085	0.1995	0.684
Entamoeba histolytica	cysteine proteinase, putative	0.0085	0.1995	0.684
Trypanosoma cruzi	major cysteine proteinase, putative	0.018	0.6645	0.6645
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0085	0.1995	0.684
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.1995	0.684
Echinococcus multilocularis	cathepsin L cysteine protease	0.0085	0.1995	0.684
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.1995	0.684
Echinococcus granulosus	adenosine deaminase	0.0104	0.2917	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.1995	0.684
Plasmodium vivax	adenosine deaminase, putative	0.0104	0.2917	1
Toxoplasma gondii	Adenosine/AMP deaminase domain-containing protein	0.0104	0.2917	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.1995	0.684
Brugia malayi	Cathepsin L-like precursor	0.0085	0.1995	0.684
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.1995	0.684
Trypanosoma cruzi	cysteine peptidase, putative	0.025	1	1
Brugia malayi	Cathepsin L-like precursor	0.0085	0.1995	0.684
Entamoeba histolytica	adenosine deaminase, putative	0.0104	0.2917	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0085	0.1995	0.5961
Echinococcus multilocularis	cysteine protease	0.0085	0.1995	0.684
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.025	1	1
Treponema pallidum	adenosine deaminase	0.0104	0.2917	0.5
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0085	0.1995	0.684
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0085	0.1995	0.684
Entamoeba histolytica	cysteine proteinase, putative	0.0085	0.1995	0.684
Brugia malayi	Cathepsin L-like precursor	0.0085	0.1995	0.684
Brugia malayi	Cathepsin L-like precursor	0.0057	0.0635	0.2176
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.025	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0085	0.1995	0.684
Leishmania major	cathepsin L-like protease	0.025	1	1
Brugia malayi	cathepsin L-like precursor	0.0057	0.0635	0.2176
Leishmania major	cathepsin L-like protease	0.025	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.1995	0.684
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0085	0.1995	0.684
Schistosoma mansoni	adenosine deaminase-related	0.0104	0.2917	1
Loa Loa (eye worm)	hypothetical protein	0.007	0.1276	0.281
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0085	0.1995	0.684
Brugia malayi	Adenosine/AMP deaminase family protein	0.0104	0.2917	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.1995	0.684
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0085	0.1995	0.684
Brugia malayi	Cathepsin L-like precursor	0.0085	0.1995	0.684
Loa Loa (eye worm)	hypothetical protein	0.007	0.1276	0.281
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.025	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.025	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0085	0.1995	0.684
Onchocerca volvulus	Adenosine deaminase homolog	0.0104	0.2917	1
Loa Loa (eye worm)	hypothetical protein	0.007	0.1276	0.281
Brugia malayi	Cathepsin L-like precursor	0.0085	0.1995	0.684
Onchocerca volvulus	Cathepsin L homolog	0.0085	0.1995	0.5961
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0085	0.1995	0.684
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.1995	0.684
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0057	0.0635	0.2176
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.1995	0.684
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.0635	0.2176
Onchocerca volvulus		0.0085	0.1995	0.5961
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.1995	0.684
Mycobacterium leprae	Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE)	0.0104	0.2917	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.025	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0085	0.1995	0.684
Onchocerca volvulus	Cathepsin F homolog	0.0085	0.1995	0.5961
Trypanosoma cruzi	cysteine peptidase, putative	0.0085	0.1995	0.1995
Schistosoma mansoni	cathepsin F (C01 family)	0.0057	0.0635	0.2176
Entamoeba histolytica	adenosine deaminase, putative	0.0104	0.2917	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.1995	0.684
Schistosoma mansoni	cathepsin F (C01 family)	0.0085	0.1995	0.684
Onchocerca volvulus		0.0085	0.1995	0.5961
Brugia malayi	Cathepsin L-like precursor	0.0085	0.1995	0.684
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0085	0.1995	0.684
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.1995	0.684
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.025	1	1
Trichomonas vaginalis	adenosine deaminase, putative	0.0104	0.2917	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0085	0.1995	0.684
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.025	1	1
Plasmodium falciparum	adenosine deaminase	0.0104	0.2917	1
Onchocerca volvulus		0.0085	0.1995	0.5961
Plasmodium vivax	vivapain-2	0.0085	0.1995	0.684
Entamoeba histolytica	cysteine proteinase, putative	0.0057	0.0635	0.2176
Onchocerca volvulus		0.0085	0.1995	0.5961
Onchocerca volvulus		0.0085	0.1995	0.5961
Trichomonas vaginalis	adenosine deaminase, putative	0.0104	0.2917	1
Toxoplasma gondii	Adenosine/AMP deaminase domain-containing protein	0.0104	0.2917	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0085	0.1995	0.684
Echinococcus granulosus	cathepsin l1	0.0057	0.0635	0.2176
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0085	0.1995	0.684
Schistosoma mansoni	adenosine deaminase	0.0104	0.2917	1
Loa Loa (eye worm)	cysteine protease	0.0085	0.1995	0.5961
Loa Loa (eye worm)	hypothetical protein	0.007	0.1276	0.281
Trypanosoma cruzi	cysteine peptidase, putative	0.025	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0085	0.1995	0.684
Echinococcus multilocularis	cysteine protease	0.0085	0.1995	0.684
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.025	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0222	0.864	0.864
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0085	0.1995	0.684
Echinococcus multilocularis	cathepsin L cysteine protease	0.0085	0.1995	0.684
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1995	0.5961
Loa Loa (eye worm)	fibroinase	0.0085	0.1995	0.5961
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.1995	0.684
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.025	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.025	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0085	0.1995	0.684
Loa Loa (eye worm)	ctsf protein	0.0085	0.1995	0.5961
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.1995	0.684
Onchocerca volvulus		0.0085	0.1995	0.5961
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0085	0.1995	0.5961
Echinococcus multilocularis	adenosine deaminase	0.0104	0.2917	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0085	0.1995	0.684
Leishmania major	adenine aminohydrolase	0.0104	0.2917	0.1151
Entamoeba histolytica	cysteine protease, putative	0.0085	0.1995	0.684
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.0635	0.2176
Onchocerca volvulus	Cathepsin L homolog	0.0085	0.1995	0.5961
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.025	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.7 uM	In vitro innhibition of adenosine deaminase isolated from calf intestine.	ChEMBL.	8289197
Ki (binding)	= 0.7 uM	In vitro innhibition of adenosine deaminase isolated from calf intestine.	ChEMBL.	8289197
Ki (binding)	= 1.8 uM	In vitro innhibition of adenosine deaminase isolated from calf intestine.	ChEMBL.	8289197
Ki (binding)	= 1.8 uM	In vitro innhibition of adenosine deaminase isolated from calf intestine.	ChEMBL.	8289197

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 101528