TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 367.445 | Formula: C20H25N5O2
H donors: 2 H acceptors: 4 LogP: 1.72 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCNc1nc2CCN(Cc2c(n1)C(=O)N)C(=O)CCc1ccc(cc1)C
InChi: 1S/C20H25N5O2/c1-3-22-20-23-16-10-11-25(12-15(16)18(24-20)19(21)27)17(26)9-8-14-6-4-13(2)5-7-14/h4-7H,3,8-12H2,1-2H3,(H2,21,27)(H,22,23,24)
InChiKey: TYYUCXQFCCAEAG-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	G protein-coupled bile acid receptor 1	Starlite/ChEMBL	References

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	carbonic anhydrase II	0.1564	0.942	0.942
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0771	0.3019	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0516	0.096	0.102
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0993	0.4805	0.5101
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0771	0.3019	1
Entamoeba histolytica	cysteine proteinase, putative	0.0771	0.3019	1
Onchocerca volvulus		0.0771	0.3019	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0771	0.3019	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0771	0.3019	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0771	0.3019	0.3205
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0771	0.3019	0.3019
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.1564	0.942	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0771	0.3019	1
Onchocerca volvulus		0.0771	0.3019	1
Schistosoma mansoni	carbonic anhydrase-related	0.0993	0.4805	0.5101
Loa Loa (eye worm)	hypothetical protein	0.0993	0.4805	0.4545
Echinococcus multilocularis	carbonic anhydrase	0.0993	0.4805	0.4805
Brugia malayi	Cathepsin L-like precursor	0.0771	0.3019	0.3205
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0771	0.3019	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0993	0.4805	0.5101
Echinococcus multilocularis	cysteine protease	0.0771	0.3019	0.3019
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.1564	0.942	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0771	0.3019	0.3019
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0771	0.3019	0.3205
Echinococcus granulosus	carbonic anhydrase	0.0993	0.4805	0.4805
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0993	0.4805	0.4545
Entamoeba histolytica	cysteine protease, putative	0.0771	0.3019	1
Brugia malayi	Cathepsin L-like precursor	0.0771	0.3019	0.3205
Brugia malayi	Cathepsin L-like precursor	0.0516	0.096	0.102
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0771	0.3019	1
Onchocerca volvulus		0.0771	0.3019	1
Brugia malayi	Papain family cysteine protease containing protein	0.0771	0.3019	0.3205
Schistosoma mansoni	cathepsin F (C01 family)	0.0771	0.3019	0.3205
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0771	0.3019	1
Echinococcus multilocularis	carbonic anhydrase II	0.1564	0.942	0.942
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0771	0.3019	0.3205
Onchocerca volvulus		0.0771	0.3019	1
Loa Loa (eye worm)	ctsf protein	0.0771	0.3019	0.2433
Schistosoma mansoni	carbonic anhydrase	0.0993	0.4805	0.5101
Schistosoma mansoni	hypothetical protein	0.0993	0.4805	0.5101
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0771	0.3019	0.6282
Brugia malayi	Cathepsin L-like precursor	0.0771	0.3019	0.3205
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0771	0.3019	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0771	0.3019	0.3205
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.1636	1	1
Brugia malayi	Cathepsin L-like precursor	0.0771	0.3019	0.3205
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0516	0.096	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0516	0.096	0.3182
Plasmodium vivax	vivapain-2	0.0771	0.3019	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0771	0.3019	0.3205
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0771	0.3019	1
Onchocerca volvulus	Cathepsin L homolog	0.0771	0.3019	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0771	0.3019	1
Echinococcus granulosus	carbonic anhydrase	0.0993	0.4805	0.4805
Echinococcus granulosus	cathepsin l1	0.0771	0.3019	0.3019
Loa Loa (eye worm)	hypothetical protein	0.0993	0.4805	0.4545
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1564	0.942	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0771	0.3019	0.3205
Toxoplasma gondii	hypothetical protein	0.0993	0.4805	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0771	0.3019	0.3205
Onchocerca volvulus		0.0771	0.3019	1
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.1564	0.942	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0771	0.3019	0.3205
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.1564	0.942	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0771	0.3019	0.2433
Echinococcus multilocularis	carbonic anhydrase	0.0993	0.4805	0.4805
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0771	0.3019	0.3205
Trypanosoma cruzi	cysteine peptidase, putative	0.0771	0.3019	0.3205
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0771	0.3019	0.6282
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0993	0.4805	0.5101
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0771	0.3019	0.3205
Trypanosoma brucei	carbonic anhydrase-like protein	0.1564	0.942	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0771	0.3019	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0771	0.3019	1
Brugia malayi	cathepsin L-like precursor	0.0516	0.096	0.102
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0771	0.3019	0.2433
Echinococcus multilocularis	cathepsin L cysteine protease	0.0771	0.3019	0.3019
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0771	0.3019	0.3205
Trypanosoma cruzi	cysteine peptidase, putative	0.0771	0.3019	0.3205
Loa Loa (eye worm)	fibroinase	0.0771	0.3019	0.2433
Brugia malayi	Cathepsin L-like precursor	0.0516	0.096	0.102
Echinococcus multilocularis	carbonic anhydrase	0.0993	0.4805	0.4805
Loa Loa (eye worm)	carbonic anhydrase 3	0.1564	0.942	1
Schistosoma mansoni	carbonic anhydrase-related	0.0993	0.4805	0.5101
Schistosoma mansoni	carbonic anhydrase-related	0.0993	0.4805	0.5101
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0771	0.3019	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0771	0.3019	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0771	0.3019	0.3019
Plasmodium falciparum	carbonic anhydrase	0.0993	0.4805	1
Brugia malayi	Cathepsin L-like precursor	0.0771	0.3019	0.3205
Trypanosoma cruzi	cruzipain precursor, putative	0.0771	0.3019	0.3205
Onchocerca volvulus	Cathepsin F homolog	0.0771	0.3019	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0771	0.3019	1
Onchocerca volvulus		0.0771	0.3019	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0771	0.3019	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0516	0.096	0.102
Echinococcus multilocularis	cysteine protease	0.0771	0.3019	0.3019
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.1564	0.942	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0771	0.3019	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0771	0.3019	0.3205
Onchocerca volvulus		0.0771	0.3019	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0771	0.3019	1
Loa Loa (eye worm)	hypothetical protein	0.0993	0.4805	0.4545
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0771	0.3019	1
Loa Loa (eye worm)	cysteine protease	0.0771	0.3019	0.2433
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0771	0.3019	0.3019
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0771	0.3019	0.3205
Plasmodium vivax	vivapain-2	0.0771	0.3019	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0993	0.4805	0.5101
Entamoeba histolytica	cysteine proteinase, putative	0.0516	0.096	0.3182
Echinococcus granulosus	cathepsin l1	0.0516	0.096	0.096
Onchocerca volvulus	Cathepsin L homolog	0.0771	0.3019	1
Leishmania major	carbonic anhydrase-like protein	0.1564	0.942	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0771	0.3019	1
Loa Loa (eye worm)	hypothetical protein	0.0771	0.3019	0.2433
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0771	0.3019	1
Brugia malayi	Cathepsin L-like precursor	0.0771	0.3019	0.3205
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0771	0.3019	0.6282
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0771	0.3019	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0771	0.3019	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0771	0.3019	1
Echinococcus granulosus	carbonic anhydrase	0.0993	0.4805	0.4805
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.1564	0.942	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0516	0.096	0.102
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0993	0.4805	0.5101
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0771	0.3019	0.3205
Entamoeba histolytica	cysteine proteinase, putative	0.0771	0.3019	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0771	0.3019	0.3019

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 78 nM	Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay	ChEMBL.	24900564
EC50 (binding)	= 3780 nM	Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay	ChEMBL.	24900564

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: CHEMBL2331644

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 1736392