TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 345.438 | Formula: C22H23N3O
H donors: 1 H acceptors: 2 LogP: 4.26 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O/N=C(\c1ccncc1)/CC(c1ccc(cc1)N(C)C)c1ccccc1
InChi: 1S/C22H23N3O/c1-25(2)20-10-8-18(9-11-20)21(17-6-4-3-5-7-17)16-22(24-26)19-12-14-23-15-13-19/h3-15,21,26H,16H2,1-2H3/b24-22-
InChiKey: YOTOLLDMPKUKJI-GYHWCHFESA-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
Trypanosoma cruzi	casein kinase II, putative	0.2584	1	1
Plasmodium vivax	orotate phosphoribosyltransferase, putative	0.0043	0.01	0.01
Toxoplasma gondii	orotate phosphoribosyltransferase	0.0043	0.01	0.01
Mycobacterium ulcerans	hypoxanthine-guanine phosphoribosyltransferase Hpt	0.0186	0.0654	1
Leishmania major	hypoxanthine-guanine phosphoribosyltransferase	0.0186	0.0654	0.0654
Mycobacterium tuberculosis	Conserved protein	0.0043	0.01	0.2069
Mycobacterium tuberculosis	Probable orotate phosphoribosyltransferase PyrE (OPRT) (oprtase)	0.0043	0.01	0.2069
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0411	0.1533	0.1533
Mycobacterium ulcerans	hypothetical protein	0.0043	0.01	0.1533
Giardia lamblia	Adenine phosphoribosyltransferase	0.0043	0.01	0.01
Mycobacterium leprae	AMIDOPHOSPHORIBOSYLTRANSFERASE PURF (GLUTAMINE PHOSPHORIBOSYLPYROPHOSPHATE AMIDOTRANSFERASE) (ATASE) (GPATASE)	0.0043	0.01	0.2069
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0411	0.1533	0.1533
Echinococcus multilocularis	casein kinase ii subunit alpha	0.2584	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1407	0.5416	0.5416
Schistosoma mansoni	Adenine phosphoribosyltransferase	0.0043	0.01	0.01
Trypanosoma brucei	Casein kinase II subunit beta, putative	0.1407	0.5416	0.5416
Mycobacterium ulcerans	amidophosphoribosyltransferase	0.0043	0.01	0.1533
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1407	0.5416	0.5416
Toxoplasma gondii	CMGC kinase, CK2 family	0.2584	1	1
Giardia lamblia	Guanine phosphoribosyltransferase	0.0186	0.0654	0.0654
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0411	0.1533	0.1533
Plasmodium vivax	casein kinase II beta chain, putative	0.1407	0.5416	0.5416
Mycobacterium tuberculosis	Amidophosphoribosyltransferase PurF (glutamine phosphoribosylpyrophosphate amidotransferase) (ATASE) (gpatase)	0.0043	0.01	0.2069
Trichomonas vaginalis	CMGC family protein kinase	0.2584	1	1
Chlamydia trachomatis	serine/threonine protein kinase	0.0018	0	0.5
Trichomonas vaginalis	protein kinase ck2-beta, putative	0.0411	0.1533	0.1533
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0411	0.1533	0.1533
Leishmania major	protein kinase ck2 regulatory subunit, putative	0.1407	0.5416	0.5416
Loa Loa (eye worm)	adenine phosphoribosyltransferase	0.0043	0.01	0.01
Trichomonas vaginalis	CMGC family protein kinase	0.2584	1	1
Leishmania major	xanthine phosphoribosyltransferase	0.0186	0.0654	0.0654
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1407	0.5416	0.5416
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1407	0.5416	0.5416
Plasmodium vivax	unspecified product	0.2584	1	1
Brugia malayi	Phosphoribosyl transferase domain containing protein	0.0186	0.0654	0.0654
Entamoeba histolytica	casein kinase, putative	0.2584	1	1
Trypanosoma cruzi	Adenine phosphoribosyltransferase, putative	0.0043	0.01	0.01
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.1407	0.5416	1
Plasmodium vivax	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0186	0.0654	0.0654
Brugia malayi	casein kinase II, putaitve	0.0411	0.1533	0.1533
Mycobacterium tuberculosis	Probable pyrimidine operon regulatory protein PyrR	0.0043	0.01	0.2069
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.1407	0.5416	0.5416
Toxoplasma gondii	casein kinase ii regulatory subunit protein	0.1407	0.5416	0.5416
Mycobacterium tuberculosis	Conserved protein	0.0043	0.01	0.2069
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1407	0.5416	0.5416
Treponema pallidum	phosphoribosylpyrophosphate synthetase	0.0043	0.01	0.5
Mycobacterium ulcerans	orotate phosphoribosyltransferase	0.0043	0.01	0.1533
Mycobacterium ulcerans	adenine phosphoribosyltransferase	0.0043	0.01	0.1533
Trypanosoma cruzi	Casein kinase II subunit beta, putative	0.1407	0.5416	0.5416
Trichomonas vaginalis	Ribose-phosphate pyrophosphokinase, putative	0.0043	0.01	0.01
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1407	0.5416	0.5416
Schistosoma mansoni	hypoxanthine-guanine phosphoribosyltransferase	0.0043	0.01	0.01
Mycobacterium tuberculosis	Adenine phosphoribosyltransferase Apt (APRT) (AMP diphosphorylase) (AMP pyrophosphorylase) (transphosphoribosidase)	0.0043	0.01	0.2069
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0411	0.1533	0.1533
Schistosoma mansoni	Adenine phosphoribosyltransferase	0.0043	0.01	0.01
Echinococcus multilocularis	uridine 5' monophosphate synthase	0.0043	0.01	0.01
Chlamydia trachomatis	serine/threonine protein kinase	0.0018	0	0.5
Trypanosoma brucei	Adenine phosphoribosyltransferase, putative	0.0043	0.01	0.01
Mycobacterium ulcerans	bifunctional pyrimidine regulatory protein PyrR/uracil phosphoribosyltransferase	0.0043	0.01	0.1533
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0411	0.1533	0.1533
Echinococcus granulosus	uridine 5' monophosphate synthase	0.0043	0.01	0.01
Mycobacterium leprae	PROBABLE OROTATE PHOSPHORIBOSYLTRANSFERASE PYRE (OPRT) (OPRTASE)	0.0043	0.01	0.2069
Trypanosoma brucei	hypoxanthine-guanine phosphoribosyltransferase	0.0186	0.0654	0.0654
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1407	0.5416	0.5416
Loa Loa (eye worm)	CMGC/CK2 protein kinase	0.2584	1	1
Brugia malayi	Csnk2b protein	0.1407	0.5416	0.5416
Brugia malayi	orotate phosphoribosyltransferase family protein	0.0043	0.01	0.01
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1407	0.5416	0.5416
Echinococcus granulosus	hypoxanthine guanine phosphoribosyltransferase	0.0186	0.0654	0.0654
Leishmania major	casein kinase II, putative	0.2584	1	1
Plasmodium falciparum	orotate phosphoribosyltransferase	0.0043	0.01	0.01
Plasmodium vivax	casein kinase 2, alpha subunit, putative	0.2584	1	1
Plasmodium falciparum	casein kinase II beta chain	0.1407	0.5416	0.5416
Plasmodium falciparum	hypoxanthine-guanine phosphoribosyltransferase	0.0186	0.0654	0.0654
Mycobacterium tuberculosis	Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor	0.0142	0.0485	1
Echinococcus granulosus	casein kinase ii subunit alpha	0.2584	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.2584	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.2584	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1407	0.5416	0.5416
Trypanosoma cruzi	Adenine phosphoribosyltransferase, putative	0.0043	0.01	0.01
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0043	0.01	0.2069
Trypanosoma cruzi	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative	0.0043	0.01	0.01
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1407	0.5416	0.5416
Echinococcus granulosus	hypoxanthine guanine phosphoribosyltransferase	0.0186	0.0654	0.0654
Loa Loa (eye worm)	orotate phosphoribosyltransferase	0.0043	0.01	0.01
Loa Loa (eye worm)	Csnk2b protein	0.1407	0.5416	0.5416
Entamoeba histolytica	protein kinase domain containing protein	0.2584	1	1
Giardia lamblia	Casein kinase II beta chain	0.1407	0.5416	0.5416
Loa Loa (eye worm)	casein kinase II	0.0411	0.1533	0.1533
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0411	0.1533	0.1533
Trypanosoma cruzi	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0186	0.0654	0.0654
Trypanosoma cruzi	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0186	0.0654	0.0654
Schistosoma mansoni	hypoxanthine-guanine phosphoribosyltransferase	0.0186	0.0654	0.0654
Schistosoma mansoni	uracil phosphoribosyltransferase	0.0043	0.01	0.01
Leishmania major	adenine phosphoribosyltransferase	0.0043	0.01	0.01
Echinococcus granulosus	adenine phosphoribosyltransferase	0.0043	0.01	0.01
Echinococcus granulosus	casein kinase ii subunit beta	0.1407	0.5416	0.5416
Brugia malayi	Adenine phosphoribosyltransferase	0.0043	0.01	0.01
Wolbachia endosymbiont of Brugia malayi	orotate phosphoribosyltransferase	0.0043	0.01	0.5
Trichomonas vaginalis	ribose-phosphate pyrophosphokinase, putative	0.0043	0.01	0.01
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1407	0.5416	0.5416
Trypanosoma cruzi	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0186	0.0654	0.0654
Treponema pallidum	hypothetical protein	0.0043	0.01	0.5
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1407	0.5416	0.5416
Trypanosoma cruzi	Adenine phosphoribosyltransferase, putative	0.0043	0.01	0.01
Schistosoma mansoni	protein kinase	0.2584	1	1
Toxoplasma gondii	ck2 beta subunit	0.1407	0.5416	0.5416
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1407	0.5416	0.5416
Onchocerca volvulus		0.0186	0.0654	0.1208
Treponema pallidum	adenine phosphoribosyltransferase	0.0043	0.01	0.5
Toxoplasma gondii	hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT	0.0186	0.0654	0.0654
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1407	0.5416	0.5416
Chlamydia trachomatis	serine/threonine-protein kinase	0.0018	0	0.5
Trypanosoma brucei	Casein kinase II	0.2584	1	1
Trypanosoma cruzi	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative	0.0043	0.01	0.01
Trichomonas vaginalis	CMGC family protein kinase	0.2584	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0411	0.1533	0.1533
Trypanosoma cruzi	Adenine phosphoribosyltransferase, putative	0.0043	0.01	0.01
Trypanosoma brucei	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative	0.0043	0.01	0.01
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0411	0.1533	0.1533
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0411	0.1533	0.1533
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0411	0.1533	0.1533
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0411	0.1533	0.1533
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0411	0.1533	0.1533
Trypanosoma cruzi	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0186	0.0654	0.0654
Plasmodium falciparum	casein kinase 2, alpha subunit	0.2584	1	1
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.1407	0.5416	0.5416
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0411	0.1533	0.1533
Trypanosoma brucei	hypoxanthine-guanine phosphoribosyltransferase	0.0186	0.0654	0.0654
Leishmania major	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative,OMPDCase-OPRTase, putative	0.0043	0.01	0.01
Echinococcus multilocularis	hypoxanthine guanine phosphoribosyltransferase	0.0186	0.0654	0.0654
Onchocerca volvulus	Adenine phosphoribosyltransferase homolog	0.0043	0.01	0.0185
Echinococcus multilocularis	casein kinase ii subunit beta	0.1407	0.5416	0.5416
Plasmodium vivax	casein kinase II beta chain, putative	0.1407	0.5416	0.5416
Schistosoma mansoni	casein kinase II beta subunit	0.1407	0.5416	0.5416
Echinococcus multilocularis	hypoxanthine guanine phosphoribosyltransferase	0.0186	0.0654	0.0654
Trichomonas vaginalis	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0186	0.0654	0.0654
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0411	0.1533	0.1533
Plasmodium falciparum	casein kinase II beta chain	0.1407	0.5416	0.5416
Schistosoma mansoni	hypoxanthine-guanine phosphoribosyltransferase	0.0043	0.01	0.01
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.1407	0.5416	1
Trichomonas vaginalis	CMGC family protein kinase	0.2584	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.2584	1	1
Trypanosoma cruzi	Casein kinase II subunit beta, putative	0.1407	0.5416	0.5416
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1407	0.5416	0.5416
Echinococcus multilocularis	adenine phosphoribosyltransferase	0.0043	0.01	0.01
Schistosoma mansoni	orotidine 5'-phosphate decarboxylase	0.0043	0.01	0.01
Giardia lamblia	Casein kinase II beta chain	0.0411	0.1533	0.1533
Trypanosoma brucei	Adenine phosphoribosyltransferase, putative	0.0043	0.01	0.01
Trypanosoma brucei	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0186	0.0654	0.0654
Mycobacterium leprae	Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho	0.0142	0.0485	1
Wolbachia endosymbiont of Brugia malayi	amidophosphoribosyltransferase	0.0043	0.01	0.5
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.1407	0.5416	0.5416
Trichomonas vaginalis	protein kinase ck2-beta, putative	0.0411	0.1533	0.1533
Giardia lamblia	Kinase, CMGC CK2	0.2584	1	1
Schistosoma mansoni	hypoxanthine-guanine phosphoribosyltransferase	0.0186	0.0654	0.0654

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 0.27 uM	Agonist activity at recombinant human GPBAR1 expressed in CHO cells	ChEMBL.	23831134

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: CHEMBL2407938

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 1774227