TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 351.442 | Formula: C21H25N3O2
H donors: 2 H acceptors: 2 LogP: 3.27 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCc1ccccc1NC(=O)N1CCCC1C(=O)NCc1ccccc1
InChi: 1S/C21H25N3O2/c1-2-17-11-6-7-12-18(17)23-21(26)24-14-8-13-19(24)20(25)22-15-16-9-4-3-5-10-16/h3-7,9-12,19H,2,8,13-15H2,1H3,(H,22,25)(H,23,26)
InChiKey: RCNINFKSPSHCHA-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
Entamoeba histolytica	cysteine protease, putative	0.0174	0.8841	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0118	0.3442	0.3442
Trypanosoma cruzi	cysteine proteinase, putative	0.0092	0.0922	0.0922
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0174	0.8841	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0174	0.8841	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.3442	0.3893
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0174	0.8841	1
Onchocerca volvulus	Cathepsin L homolog	0.0174	0.8841	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0174	0.8841	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0092	0.0922	0.0922
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0174	0.8841	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0174	0.8841	0.8724
Echinococcus multilocularis	cysteine protease	0.0174	0.8841	0.8724
Echinococcus multilocularis	cysteine protease	0.0174	0.8841	0.8724
Echinococcus granulosus	cathepsin b	0.0186	1	1
Loa Loa (eye worm)	ctsf protein	0.0174	0.8841	0.8841
Plasmodium vivax	vivapain-2	0.0174	0.8841	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0174	0.8841	0.8724
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0174	0.8841	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0174	0.8841	1
Brugia malayi	Cathepsin L-like precursor	0.0174	0.8841	0.8724
Leishmania major	cathepsin L-like protease	0.0174	0.8841	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0174	0.8841	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0092	0.0922	0.0922
Brugia malayi	Cathepsin L-like precursor	0.0174	0.8841	0.8724
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0174	0.8841	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0174	0.8841	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0174	0.8841	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0118	0.3442	0.3442
Leishmania major	cathepsin L-like protease	0.0174	0.8841	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0174	0.8841	1
Entamoeba histolytica	cysteine proteinase, putative	0.0118	0.3442	0.3182
Trypanosoma cruzi	cysteine peptidase, putative	0.0174	0.8841	0.8841
Giardia lamblia	Cathepsin B precursor	0.0082	0	0.5
Brugia malayi	Cathepsin L-like precursor	0.0118	0.3442	0.2776
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0174	0.8841	1
Leishmania major	cathepsin L-like protease	0.0174	0.8841	1
Brugia malayi	Cathepsin L-like precursor	0.0118	0.3442	0.2776
Trypanosoma cruzi	cysteine peptidase, putative	0.0174	0.8841	0.8841
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0118	0.3442	0.2776
Onchocerca volvulus		0.0174	0.8841	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0174	0.8841	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0174	0.8841	0.8724
Trypanosoma cruzi	cruzipain precursor, putative	0.0174	0.8841	0.8841
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0174	0.8841	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0174	0.8841	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0174	0.8841	1
Echinococcus granulosus	cathepsin l1	0.0174	0.8841	0.8724
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0174	0.8841	0.8841
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0174	0.8841	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.3442	0.3893
Echinococcus multilocularis	cathepsin b	0.0186	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0092	0.0922	0.0922
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0174	0.8841	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0174	0.8841	0.8724
Leishmania major	cathepsin L-like protease	0.0174	0.8841	1
Loa Loa (eye worm)	fibroinase	0.0174	0.8841	0.8841
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0186	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0186	1	1
Brugia malayi	Cathepsin L-like precursor	0.0174	0.8841	0.8724
Loa Loa (eye worm)	hypothetical protein	0.0186	1	1
Loa Loa (eye worm)	hypothetical protein	0.0174	0.8841	0.8841
Brugia malayi	Papain family cysteine protease containing protein	0.0174	0.8841	0.8724
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0186	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0174	0.8841	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0174	0.8841	1
Trypanosoma cruzi	cysteine protease, putative	0.0092	0.0922	0.0922
Plasmodium vivax	vivapain-2	0.0174	0.8841	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0174	0.8841	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0174	0.8841	0.8841
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0174	0.8841	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0174	0.8841	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0174	0.8841	1
Echinococcus granulosus	cathepsin l1	0.0118	0.3442	0.2776
Leishmania major	cathepsin L-like protease	0.0174	0.8841	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0174	0.8841	1
Loa Loa (eye worm)	hypothetical protein	0.0118	0.3442	0.3442
Onchocerca volvulus		0.0174	0.8841	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0174	0.8841	0.8841
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0092	0.0922	0.1043
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0174	0.8841	1
Entamoeba histolytica	cysteine proteinase, putative	0.0174	0.8841	1
Leishmania major	cathepsin L-like protease	0.0174	0.8841	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0092	0.0922	0.1043
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0174	0.8841	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0174	0.8841	0.8841
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0174	0.8841	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0092	0.0922	0.0922
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0092	0.0922	0.0922
Leishmania major	cathepsin L-like protease	0.0174	0.8841	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0174	0.8841	0.8841
Giardia lamblia	Cathepsin B precursor	0.0082	0	0.5
Leishmania major	cysteine peptidase A (CPA)	0.0174	0.8841	1
Brugia malayi	Cathepsin L-like precursor	0.0174	0.8841	0.8724
Trypanosoma cruzi	cysteine peptidase, putative	0.0174	0.8841	0.8841
Onchocerca volvulus	Cathepsin L homolog	0.0174	0.8841	1
Brugia malayi	Cathepsin L-like precursor	0.0174	0.8841	0.8724
Onchocerca volvulus		0.0174	0.8841	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0174	0.8841	1
Onchocerca volvulus		0.0174	0.8841	1
Brugia malayi	Cathepsin L-like precursor	0.0174	0.8841	0.8724
Onchocerca volvulus	Cathepsin F homolog	0.0174	0.8841	1
Toxoplasma gondii	cathepsin CPL	0.0174	0.8841	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0092	0.0922	0.0922
Onchocerca volvulus		0.0174	0.8841	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0174	0.8841	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0092	0.0922	0.1043
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0174	0.8841	1
Brugia malayi	cathepsin L-like precursor	0.0118	0.3442	0.2776
Loa Loa (eye worm)	cysteine protease	0.0174	0.8841	0.8841
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0174	0.8841	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0174	0.8841	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0174	0.8841	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0174	0.8841	0.8724
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0174	0.8841	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0092	0.0922	0.1043
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0174	0.8841	1
Echinococcus granulosus	cathepsin b	0.0186	1	1
Leishmania major	cathepsin L-like protease	0.0174	0.8841	1
Echinococcus multilocularis	cathepsin b	0.0186	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0174	0.8841	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0186	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0186	1	1
Loa Loa (eye worm)	hypothetical protein	0.0118	0.3442	0.3442
Echinococcus multilocularis	cathepsin L cysteine protease	0.0174	0.8841	0.8724
Giardia lamblia	Cathepsin B precursor	0.0082	0	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0174	0.8841	1
Onchocerca volvulus		0.0174	0.8841	1
Onchocerca volvulus		0.0174	0.8841	1
Loa Loa (eye worm)	hypothetical protein	0.0118	0.3442	0.3442
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0174	0.8841	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	> 50000 nM	Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12	ChEMBL.	11992791
Ki (binding)	> 50000 nM	Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12	ChEMBL.	11992791

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 46082