TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 381.471 | Formula: C21H27N5O2
H donors: 2 H acceptors: 4 LogP: 2.15 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCNc1nc2CCN(Cc2c(n1)C(=O)N)C(=O)CCc1ccc(cc1)CC
InChi: 1S/C21H27N5O2/c1-3-14-5-7-15(8-6-14)9-10-18(27)26-12-11-17-16(13-26)19(20(22)28)25-21(24-17)23-4-2/h5-8H,3-4,9-13H2,1-2H3,(H2,22,28)(H,23,24,25)
InChiKey: IJUBXZRRJZFHSD-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
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
Onchocerca volvulus		0.0771	0.3019	1
Toxoplasma gondii	hypothetical protein	0.0993	0.4805	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0993	0.4805	0.4545
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0771	0.3019	1
Echinococcus granulosus	carbonic anhydrase II	0.1564	0.942	0.942
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0771	0.3019	1
Schistosoma mansoni	hypothetical protein	0.0993	0.4805	0.5101
Brugia malayi	Cathepsin L-like precursor	0.0771	0.3019	0.3205
Leishmania major	carbonic anhydrase-like protein	0.1564	0.942	1
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
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0771	0.3019	0.3205
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
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0993	0.4805	0.5101
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.1636	1	1
Echinococcus granulosus	cathepsin l1	0.0771	0.3019	0.3019
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0771	0.3019	0.3205
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0771	0.3019	0.3205
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.1564	0.942	1
Brugia malayi	Cathepsin L-like precursor	0.0516	0.096	0.102
Onchocerca volvulus	Cathepsin L homolog	0.0771	0.3019	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0516	0.096	0.3182
Echinococcus multilocularis	cysteine protease	0.0771	0.3019	0.3019
Brugia malayi	Cathepsin L-like precursor	0.0771	0.3019	0.3205
Echinococcus granulosus	carbonic anhydrase	0.0993	0.4805	0.4805
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.1564	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
Echinococcus granulosus	carbonic anhydrase	0.0993	0.4805	0.4805
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0771	0.3019	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0771	0.3019	0.2433
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0516	0.096	0.102
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0771	0.3019	1
Echinococcus multilocularis	carbonic anhydrase II	0.1564	0.942	0.942
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0516	0.096	0.102
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0771	0.3019	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0771	0.3019	0.3205
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
Brugia malayi	Cathepsin L-like precursor	0.0771	0.3019	0.3205
Echinococcus multilocularis	carbonic anhydrase	0.0993	0.4805	0.4805
Echinococcus multilocularis	cysteine protease	0.0771	0.3019	0.3019
Trypanosoma cruzi	cysteine peptidase, putative	0.0771	0.3019	0.3205
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0771	0.3019	0.3205
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0993	0.4805	0.5101
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
Echinococcus granulosus	carbonic anhydrase	0.0993	0.4805	0.4805
Trypanosoma cruzi	cruzipain precursor, putative	0.0771	0.3019	0.3205
Plasmodium vivax	vivapain-2	0.0771	0.3019	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0771	0.3019	0.6282
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
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	0.0516	0.096	0.3182
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
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0771	0.3019	0.3019
Onchocerca volvulus		0.0771	0.3019	1
Onchocerca volvulus		0.0771	0.3019	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0993	0.4805	0.5101
Trypanosoma brucei	carbonic anhydrase-like protein	0.1564	0.942	1
Trypanosoma cruzi	cysteine peptidase, putative	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
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0993	0.4805	0.5101
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0771	0.3019	0.3019
Schistosoma mansoni	cathepsin F (C01 family)	0.0771	0.3019	0.3205
Loa Loa (eye worm)	hypothetical protein	0.0993	0.4805	0.4545
Plasmodium falciparum	carbonic anhydrase	0.0993	0.4805	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0771	0.3019	1
Onchocerca volvulus	Cathepsin F homolog	0.0771	0.3019	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
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0993	0.4805	0.5101
Brugia malayi	cathepsin L-like precursor	0.0516	0.096	0.102
Onchocerca volvulus		0.0771	0.3019	1
Schistosoma mansoni	carbonic anhydrase-related	0.0993	0.4805	0.5101
Echinococcus multilocularis	cathepsin L cysteine protease	0.0771	0.3019	0.3019
Entamoeba histolytica	cysteine proteinase, putative	0.0771	0.3019	1
Loa Loa (eye worm)	hypothetical protein	0.0993	0.4805	0.4545
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.1564	0.942	1
Brugia malayi	Cathepsin L-like precursor	0.0771	0.3019	0.3205
Trichomonas vaginalis	Clan CA, family C1, papain-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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0771	0.3019	1
Trichomonas vaginalis	Clan CA, family C1, papain-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
Schistosoma mansoni	cathepsin F (C01 family)	0.0516	0.096	0.102
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0771	0.3019	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0771	0.3019	0.6282
Echinococcus granulosus	cathepsin l1	0.0516	0.096	0.096
Loa Loa (eye worm)	hypothetical protein	0.0993	0.4805	0.4545
Entamoeba histolytica	cysteine protease, putative	0.0771	0.3019	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0771	0.3019	0.2433
Trypanosoma cruzi	cysteine peptidase, putative	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
Brugia malayi	Cathepsin L-like precursor	0.0516	0.096	0.102
Brugia malayi	Cathepsin L-like precursor	0.0771	0.3019	0.3205
Trichomonas vaginalis	Clan CA, family C1, papain-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 multilocularis	cathepsin l cysteine peptidase	0.0771	0.3019	0.3019
Brugia malayi	Cathepsin L-like precursor	0.0771	0.3019	0.3205
Schistosoma mansoni	carbonic anhydrase-related	0.0993	0.4805	0.5101
Plasmodium vivax	vivapain-2	0.0771	0.3019	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0771	0.3019	1
Schistosoma mansoni	carbonic anhydrase-related	0.0993	0.4805	0.5101
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1564	0.942	1
Loa Loa (eye worm)	carbonic anhydrase 3	0.1564	0.942	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0771	0.3019	0.3019
Loa Loa (eye worm)	fibroinase	0.0771	0.3019	0.2433
Echinococcus multilocularis	cathepsin L cysteine protease	0.0771	0.3019	0.3019
Echinococcus multilocularis	carbonic anhydrase	0.0993	0.4805	0.4805
Schistosoma mansoni	carbonic anhydrase	0.0993	0.4805	0.5101
Entamoeba histolytica	cysteine proteinase, putative	0.0516	0.096	0.3182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0771	0.3019	1
Loa Loa (eye worm)	ctsf protein	0.0771	0.3019	0.2433
Loa Loa (eye worm)	cysteine protease	0.0771	0.3019	0.2433
Onchocerca volvulus		0.0771	0.3019	1
Brugia malayi	Papain family cysteine protease containing protein	0.0771	0.3019	0.3205
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0771	0.3019	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.1564	0.942	1
Onchocerca volvulus	Cathepsin L homolog	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-like cysteine peptidase	0.0771	0.3019	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 9.2 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)	= 215 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: CHEMBL2331645

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 1734297