TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 389.371 | Formula: C20H18F3N3O2
H donors: 1 H acceptors: 2 LogP: 3.38 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C1(CC1)C(=O)N1CCN(c2c1cccc2)C)Nc1cc(F)c(cc1F)F
InChi: 1S/C20H18F3N3O2/c1-25-8-9-26(17-5-3-2-4-16(17)25)19(28)20(6-7-20)18(27)24-15-11-13(22)12(21)10-14(15)23/h2-5,10-11H,6-9H2,1H3,(H,24,27)
InChiKey: MUDBQOKFCGOYJC-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
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0017	0.0141	0.0141
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0018	0.015	0.015
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0018	0.015	0.0649
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0022	0.0232	0.1001
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0039	0.054	0.1207
Loa Loa (eye worm)	transcription factor SMAD2	0.0137	0.2312	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.0277	0.4087
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0039	0.054	0.3414
Echinococcus granulosus	ecdysone induced protein 78C	0.0018	0.015	0.015
Loa Loa (eye worm)	cytochrome P450 family protein	0.0016	0.0131	0.0566
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0232	0.3062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0039	0.054	0.1207
Trichomonas vaginalis	conserved hypothetical protein	0.0025	0.0277	0.4087
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0018	0.015	0.0649
Loa Loa (eye worm)	cytochrome P450 family protein	0.0041	0.0584	0.2526
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0018	0.015	0.015
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0018	0.015	0.015
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0018	0.015	0.015
Echinococcus multilocularis	ecdysone induced protein 78C	0.0018	0.015	0.015
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.056	1	1
Loa Loa (eye worm)	Smad1	0.0009	0.0001	0.0005
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0039	0.054	0.1352
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0022	0.0232	0.246
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0018	0.015	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0232	0.1001
Schistosoma mansoni	RAR-like nuclear receptor	0.0018	0.015	0.0947
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0018	0.015	0.0649
Brugia malayi	ecdysteroid receptor	0.0018	0.015	0.0649
Trichomonas vaginalis	conserved hypothetical protein	0.0017	0.0141	0.1025
Schistosoma mansoni	smad	0.0009	0.0001	0.0007
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0018	0.015	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0018	0.015	0.0649
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0232	0.3062
Brugia malayi	MH2 domain containing protein	0.0009	0.0001	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0018	0.015	0.0649
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0039	0.054	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0018	0.015	0.0947
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0096	0.1583	0.6845
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Echinococcus multilocularis	smad	0.0009	0.0001	0.0001
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0018	0.015	0.015
Trypanosoma cruzi	cytochrome P450, putative	0.0016	0.0131	0.0108
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0232	0.3062
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0016	0.0131	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.0018	0.015	0.0649
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0022	0.0232	0.0414
Onchocerca volvulus	Protein ultraspiracle homolog	0.0018	0.015	0.5
Echinococcus multilocularis	Smad4	0.0009	0.0001	0.0001
Brugia malayi	Cytochrome P450 family protein	0.0016	0.0131	0.0566
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0039	0.054	0.1352
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0001	0.0007
Echinococcus granulosus	serine protein kinase ATM	0.0022	0.0232	0.0232
Brugia malayi	MH1 domain containing protein	0.0009	0.0001	0.0005
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0232	0.3062
Brugia malayi	nuclear receptor NHR-88	0.0018	0.015	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0018	0.015	0.0649
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Giardia lamblia	GTOR	0.0039	0.054	0.5
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0141	0.0609
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0025	0.0277	0.3574
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0039	0.054	1
Schistosoma mansoni	thyroid hormone receptor	0.0018	0.015	0.0947
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.015	0.0649
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0018	0.015	0.0649
Echinococcus granulosus	FTZ F1 alpha	0.0018	0.015	0.015
Loa Loa (eye worm)	MH2 domain-containing protein	0.0137	0.2312	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0018	0.015	0.0947
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0018	0.015	0.0649
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Schistosoma mansoni	thyroid hormone receptor	0.0018	0.015	0.0947
Loa Loa (eye worm)	hypothetical protein	0.0018	0.015	0.0649
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0018	0.015	0.015
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0018	0.015	0.015
Brugia malayi	MH2 domain containing protein	0.0137	0.2312	1
Schistosoma mansoni	nuclear hormone receptor	0.0018	0.015	0.0947
Brugia malayi	Steroid receptor seven-up type 2	0.0018	0.015	0.0649
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0039	0.054	1
Brugia malayi	Cytochrome P450 family protein	0.0041	0.0584	0.2526
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0018	0.015	0.0649
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0018	0.015	0.0649
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0009	0.0001	0.0001
Trypanosoma cruzi	hypothetical protein, conserved	0.0196	0.3388	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0018	0.015	0.0649
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0018	0.015	0.0947
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0039	0.054	0.1207
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0039	0.054	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0096	0.1583	0.1583
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Onchocerca volvulus	Bile acid receptor homolog	0.0018	0.015	0.5
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0039	0.054	0.1352
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0018	0.015	0.015
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0018	0.015	0.0649
Echinococcus multilocularis	serine protein kinase ATM	0.0022	0.0232	0.0232
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0039	0.054	0.1207
Loa Loa (eye worm)	hypothetical protein	0.0018	0.015	0.0649
Brugia malayi	photoreceptor-specific nuclear receptor	0.0018	0.015	0.0649
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0039	0.054	0.2337
Brugia malayi	MH2 domain containing protein	0.0009	0.0001	0.0005
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0039	0.054	0.054
Schistosoma mansoni	retinoic acid receptor RXR	0.0018	0.015	0.0947
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0022	0.0232	0.1463
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0096	0.1583	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0039	0.054	0.1352
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0018	0.015	0.0649
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0018	0.015	0.0947
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0018	0.015	0.015
Brugia malayi	steroid hormone receptor	0.0018	0.015	0.0649
Leishmania major	hypothetical protein, conserved	0.0203	0.3525	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0018	0.015	0.0649
Schistosoma mansoni	hypothetical protein	0.0017	0.0141	0.089
Echinococcus multilocularis	FTZ F1 alpha	0.0018	0.015	0.015
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0018	0.015	0.0649
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0022	0.0232	0.1463
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0039	0.054	0.1352
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0039	0.054	0.1207
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Trypanosoma cruzi	cytochrome P450, putative	0.0016	0.0131	0.0108
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0096	0.1583	0.1583
Schistosoma mansoni	coup transcription factor	0.0018	0.015	0.0947
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0095	0.0412
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0022	0.0232	0.1001
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0039	0.054	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0039	0.054	0.3414
Echinococcus granulosus	mothers against decapentaplegic 5	0.0009	0.0001	0.0001
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0039	0.054	0.2337
Loa Loa (eye worm)	CYP4Cod1	0.0016	0.0131	0.0566
Brugia malayi	MH1 domain containing protein	0.0009	0.0001	0.0005
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0025	0.0277	0.1478
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0001	0.0007
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0039	0.054	0.054
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0022	0.0232	0.0414
Brugia malayi	nuclear hormone receptor	0.0018	0.015	0.0649
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0232	0.3062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.015	0.0649
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0018	0.015	0.0947
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0277	0.1199
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0018	0.015	0.015
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0018	0.015	0.0649
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0018	0.015	0.015
Schistosoma mansoni	Smad4	0.0009	0.0001	0.0007
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0022	0.0232	0.0232
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0001	0.0007
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0039	0.054	0.054
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0009	0.0001	0.0001
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0232	0.3062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0009	0.0001	0.0005
Loa Loa (eye worm)	MH2 domain-containing protein	0.0009	0.0001	0.0005
Brugia malayi	FAT domain containing protein	0.0017	0.0141	0.0609
Onchocerca volvulus		0.0018	0.015	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0018	0.015	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0018	0.015	0.0947
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0096	0.1583	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0096	0.1583	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0096	0.1583	0.1583
Loa Loa (eye worm)	phosphatidylinositol 3	0.0039	0.054	0.2337
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0232	0.3062
Brugia malayi	Smad1	0.0009	0.0001	0.0005
Brugia malayi	Cytochrome P450 family protein	0.0016	0.0131	0.0566
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0018	0.015	0.0649
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0018	0.015	0.0947
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0039	0.054	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0096	0.1583	0.1583
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0039	0.054	1
Echinococcus granulosus	Smad4	0.0009	0.0001	0.0001
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0039	0.054	0.054
Loa Loa (eye worm)	hypothetical protein	0.0018	0.015	0.0649
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0017	0.0141	0.0141
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0022	0.0232	0.0232
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0018	0.015	0.0649
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0009	0.0001	0.0001
Echinococcus granulosus	smad	0.0009	0.0001	0.0001
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0018	0.015	0.0649
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0018	0.015	0.0649
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0096	0.1583	0.6845
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0018	0.015	0.015
Brugia malayi	Nuclear hormone receptor-like 1	0.0018	0.015	0.0649
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0018	0.015	0.0649
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0039	0.054	0.2337
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0232	0.3062
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0018	0.015	0.015
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0039	0.054	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0018	0.015	0.015
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0009	0.0001	0.0007
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0016	0.0131	0.0566
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.054	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 122 nM	Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay	ChEMBL.	25082126

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: CHEMBL3356914

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 946274