TDR Targets

Basic information

Technical information

TDR Targets ID: 1516850
Name: N-(3-cyanophenyl)-9-(2-methoxyacetyl)-4,9-dia zaspiro[5.5]undecane-4-carboxamide
MW: 370.445 | Formula: C20H26N4O3
H donors: 1 H acceptors: 3 LogP: 1.3 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COCC(=O)N1CCC2(CC1)CCCN(C2)C(=O)Nc1cccc(c1)C#N
InChi: 1S/C20H26N4O3/c1-27-14-18(25)23-10-7-20(8-11-23)6-3-9-24(15-20)19(26)22-17-5-2-4-16(12-17)13-21/h2,4-5,12H,3,6-11,14-15H2,1H3,(H,22,26)
InChiKey: OKZKVCOCODRQCY-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

N-(3-cyanophenyl)-9-(2-methoxy-1-oxoethyl)-4,9-diazaspiro[5.5]undecane-4-carboxamide
N-(3-cyanophenyl)-9-(2-methoxyethanoyl)-4,9-diazaspiro[5.5]undecane-4-carboxamide
PCOP-609782
NCGC00011771

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
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0442	0.2992	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0442	0.2992	1
Echinococcus multilocularis	cathepsin b	0.0911	0.9937	1
Onchocerca volvulus		0.0442	0.2992	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0442	0.2992	0.301
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0442	0.2992	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0442	0.2992	0.301
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0442	0.2992	0.227
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0304	0.0952	0.3182
Schistosoma mansoni	cathepsin F (C01 family)	0.0442	0.2992	0.301
Giardia lamblia	Cathepsin B precursor	0.0352	0.1664	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0352	0.1664	0.1675
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0442	0.2992	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0442	0.2992	1
Onchocerca volvulus		0.0442	0.2992	1
Leishmania major	cathepsin L-like protease	0.0442	0.2992	0.1592
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0442	0.2992	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0911	0.9937	0.9937
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0778	0.796	0.796
Echinococcus granulosus	cathepsin b	0.0911	0.9937	1
Onchocerca volvulus	Cathepsin L homolog	0.0442	0.2992	1
Brugia malayi	Cathepsin L-like precursor	0.0442	0.2992	0.301
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0442	0.2992	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0442	0.2992	0.2992
Loa Loa (eye worm)	cathepsin B	0.0352	0.1664	0.0793
Plasmodium vivax	vivapain-2	0.0442	0.2992	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0442	0.2992	1
Onchocerca volvulus	Cathepsin F homolog	0.0442	0.2992	1
Brugia malayi	Cathepsin L-like precursor	0.0442	0.2992	0.301
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0911	0.9937	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0442	0.2992	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0352	0.1664	0.5564
Entamoeba histolytica	cysteine proteinase, putative	0.0442	0.2992	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0442	0.2992	1
Entamoeba histolytica	cysteine protease, putative	0.0442	0.2992	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0442	0.2992	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0442	0.2992	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0911	0.9937	1
Entamoeba histolytica	cysteine proteinase, putative	0.0442	0.2992	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0304	0.0952	0.0958
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0442	0.2992	1
Echinococcus multilocularis	cathepsin b	0.0911	0.9937	1
Onchocerca volvulus		0.0442	0.2992	1
Leishmania major	cysteine peptidase A (CPA)	0.0442	0.2992	0.1592
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0352	0.1664	0.1664
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0442	0.2992	1
Giardia lamblia	Cathepsin B precursor	0.0352	0.1664	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0442	0.2992	1
Brugia malayi	Cathepsin L-like precursor	0.0442	0.2992	0.301
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0442	0.2992	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0352	0.1664	0.1664
Brugia malayi	Cathepsin L-like precursor	0.0442	0.2992	0.301
Schistosoma mansoni	cathepsin F (C01 family)	0.0442	0.2992	0.301
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0442	0.2992	1
Brugia malayi	cathepsin L-like precursor	0.0304	0.0952	0.0958
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0442	0.2992	1
Leishmania major	cathepsin L-like protease	0.0442	0.2992	0.1592
Echinococcus granulosus	cathepsin l1	0.0442	0.2992	0.301
Brugia malayi	Cathepsin L-like precursor	0.0304	0.0952	0.0958
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0442	0.2992	1
Loa Loa (eye worm)	ctsf protein	0.0442	0.2992	0.227
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0442	0.2992	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0442	0.2992	0.227
Echinococcus granulosus	cathepsin b	0.0911	0.9937	1
Onchocerca volvulus	Cathepsin L homolog	0.0442	0.2992	1
Giardia lamblia	Cathepsin B precursor	0.0352	0.1664	0.5
Leishmania major	cathepsin L-like protease	0.0442	0.2992	0.1592
Echinococcus granulosus	cathepsin l1	0.0304	0.0952	0.0958
Echinococcus multilocularis	cysteine protease	0.0442	0.2992	0.301
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0442	0.2992	1
Loa Loa (eye worm)	hypothetical protein	0.0911	0.9937	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0442	0.2992	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0442	0.2992	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0911	0.9937	1
Loa Loa (eye worm)	cysteine protease	0.0442	0.2992	0.227
Brugia malayi	Cathepsin L-like precursor	0.0442	0.2992	0.301
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0304	0.0952	0.3182
Toxoplasma gondii	cathepsin CPL	0.0442	0.2992	1
Loa Loa (eye worm)	fibroinase	0.0442	0.2992	0.227
Echinococcus multilocularis	cathepsin L cysteine protease	0.0442	0.2992	0.301
Onchocerca volvulus		0.0442	0.2992	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0442	0.2992	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.0575	0.4969	0.4969
Leishmania major	cathepsin L-like protease	0.0442	0.2992	0.1592
Onchocerca volvulus		0.0442	0.2992	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0442	0.2992	0.301
Loa Loa (eye worm)	hypothetical protein	0.0442	0.2992	0.227
Leishmania major	cathepsin L-like protease	0.0442	0.2992	0.1592
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0442	0.2992	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0442	0.2992	0.301
Brugia malayi	Cathepsin L-like precursor	0.0442	0.2992	0.301
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0442	0.2992	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0304	0.0952	0.0958
Onchocerca volvulus		0.0442	0.2992	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0911	0.9937	1
Brugia malayi	Papain family cysteine protease containing protein	0.0442	0.2992	0.301
Brugia malayi	cathepsin B-like cysteine proteinase	0.0911	0.9937	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0442	0.2992	0.301
Brugia malayi	Cathepsin L-like precursor	0.0304	0.0952	0.0958
Echinococcus multilocularis	cysteine protease	0.0442	0.2992	0.301
Onchocerca volvulus		0.0442	0.2992	1
Entamoeba histolytica	cysteine proteinase, putative	0.0304	0.0952	0.3182
Plasmodium vivax	vivapain-2	0.0442	0.2992	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0442	0.2992	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0442	0.2992	1

Activities

Activity type	Assay description	Source	Reference
AC50 (functional)	PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)	PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)	PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)	PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)	PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference

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: CHEMBL1742170

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1516850