TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 339.407 | Formula: C20H22FN3O
H donors: 1 H acceptors: 2 LogP: 4.2 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCC(C(=O)NCc1ccc2c(c1)cnn2c1ccc(cc1)F)CC
InChi: 1S/C20H22FN3O/c1-3-15(4-2)20(25)22-12-14-5-10-19-16(11-14)13-23-24(19)18-8-6-17(21)7-9-18/h5-11,13,15H,3-4,12H2,1-2H3,(H,22,25)
InChiKey: MKJZHIURZNDKLM-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	smoothened, frizzled class receptor		References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	smoothened	Get druggable targets OG5_134998	All targets in OG5_134998
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_134998	All targets in OG5_134998
Echinococcus multilocularis	smoothened	Get druggable targets OG5_134998	All targets in OG5_134998

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
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0017	0.0019	0.0043
Echinococcus multilocularis	acetylcholinesterase	0.0288	0.3076	0.3076
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0271	0.0621
Brugia malayi	hypothetical protein	0.0027	0.013	0.0366
Schistosoma mansoni	frizzled-like receptor	0.0018	0.0038	0.0067
Onchocerca volvulus		0.0049	0.0379	1
Leishmania major	hypothetical protein, conserved	0.0027	0.013	0.2087
Echinococcus multilocularis	isocitrate dehydrogenase	0.0017	0.0018	0.0018
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0039	0.0271	1
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0039	0.0271	0.5
Echinococcus multilocularis	neuroligin	0.0049	0.0379	0.0379
Echinococcus multilocularis	frizzled 10	0.0018	0.0038	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0379	0.0869
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0039	0.0271	0.0271
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0379	0.0869
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0039	0.0271	0.0271
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0017	0.0018	0.0018
Echinococcus multilocularis	geminin	0.0179	0.1844	0.1844
Echinococcus granulosus	lamin	0.0031	0.0182	0.0409
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.0018	0.0018
Echinococcus granulosus	neuroligin	0.0049	0.0379	0.085
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.013	1
Echinococcus granulosus	acetylcholinesterase	0.0288	0.3076	0.6907
Brugia malayi	Frizzled/Smoothened family membrane region containing protein	0.0018	0.0038	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0379	0.0869
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0039	0.0271	0.0827
Brugia malayi	Carboxylesterase family protein	0.0288	0.3076	1
Loa Loa (eye worm)	carboxylesterase	0.0049	0.0379	0.0869
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.0554	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0323	0.0323
Echinococcus multilocularis	frizzled 4	0.0018	0.0038	0.0038
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.0554	1
Schistosoma mansoni	lamin	0.0031	0.0182	0.0537
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0049	0.0379	0.1179
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0064	0.0554	1
Echinococcus granulosus	carboxylesterase 5A	0.0288	0.3076	0.6907
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0323	0.0726
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0323	0.0742
Echinococcus multilocularis	carboxylesterase 5A	0.0288	0.3076	0.3076
Echinococcus granulosus	frizzled	0.0018	0.0038	0.0086
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.0554	0.1751
Echinococcus granulosus	BC026374 protein S09 family	0.0049	0.0379	0.085
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0323	0.0998
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0323	0.0998
Trichomonas vaginalis	spcc417.12 protein, putative	0.0049	0.0379	1
Brugia malayi	Carboxylesterase family protein	0.0049	0.0379	0.1179
Brugia malayi	Carboxylesterase family protein	0.0049	0.0379	0.1179
Loa Loa (eye worm)	carboxylesterase	0.0288	0.3076	0.7058
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0049	0.0379	0.085
Echinococcus multilocularis	lamin	0.0031	0.0182	0.0182
Brugia malayi	Frizzled/Smoothened family membrane region containing protein	0.0018	0.0038	0.0067
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0049	0.0379	0.0379
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0049	0.0379	0.1179
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0379	0.0869
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0049	0.0379	0.1179
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0039	0.0271	0.0827
Schistosoma mansoni	lamin	0.0031	0.0182	0.0537
Echinococcus granulosus	frizzled 4	0.0018	0.0038	0.0086
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0064	0.0554	1
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0039	0.0271	1
Echinococcus granulosus	frizzled 5	0.0018	0.0038	0.0086
Onchocerca volvulus		0.0049	0.0379	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0379	0.0869
Echinococcus multilocularis	frizzled	0.0018	0.0038	0.0038
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0039	0.0271	0.0608
Brugia malayi	hypothetical protein	0.0049	0.0379	0.1179
Echinococcus granulosus	intermediate filament protein	0.0031	0.0182	0.0409
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0379	0.0869
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.0554	0.1751
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0176	0.0403
Brugia malayi	hypothetical protein	0.0017	0.0023	0.0018
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.0018	0.0018
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0049	0.0379	0.6734
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.013	1
Loa Loa (eye worm)	hypothetical protein	0.0288	0.3076	0.7058
Echinococcus multilocularis	smoothened	0.041	0.4454	0.4454
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0182	0.0418
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.013	1
Onchocerca volvulus		0.0049	0.0379	1
Loa Loa (eye worm)	hypothetical protein	0.0402	0.4358	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.013	0.4423
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0039	0.0271	0.5
Loa Loa (eye worm)	frizzled/Smoothened family membrane region containing protein	0.0018	0.0038	0.0088
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0017	0.0018	0.004
Schistosoma mansoni	frizzled-like receptor	0.0018	0.0038	0.0067
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0039	0.0271	0.472
Brugia malayi	Carboxylesterase family protein	0.0049	0.0379	0.1179
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0039	0.0271	0.0827
Loa Loa (eye worm)	carboxylesterase	0.0049	0.0379	0.0869
Loa Loa (eye worm)	acetylcholinesterase 1	0.0288	0.3076	0.7058
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0288	0.3076	1
Echinococcus multilocularis	musashi	0.0031	0.0182	0.0182
Schistosoma mansoni	hypothetical protein	0.0179	0.1844	0.5971
Loa Loa (eye worm)	frizzled/Smoothened family membrane region containing protein	0.0018	0.0038	0.0088
Brugia malayi	cytoplasmic intermediate filament protein	0.0017	0.0019	0.0003
Schistosoma mansoni	acetylcholinesterase	0.0049	0.0379	0.1179
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0049	0.0379	0.6734
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0064	0.0554	0.0554
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.0554	1
Onchocerca volvulus		0.0049	0.0379	1
Echinococcus granulosus	acetylcholinesterase	0.0288	0.3076	0.6907
Schistosoma mansoni	intermediate filament proteins	0.0031	0.0182	0.0537
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.0018	0.0018
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0039	0.0271	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0064	0.0554	0.1243
Echinococcus multilocularis	ubiquitin specific protease 41	0.0039	0.0271	0.0271
Brugia malayi	Intermediate filament tail domain containing protein	0.0031	0.0182	0.0537
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0049	0.0379	0.1179
Echinococcus granulosus	smoothened	0.041	0.4454	1
Echinococcus multilocularis	lamin dm0	0.0031	0.0182	0.0182
Echinococcus multilocularis	frizzled	0.0018	0.0038	0.0038
Toxoplasma gondii	aldehyde dehydrogenase	0.0064	0.0554	1
Echinococcus granulosus	lamin dm0	0.0031	0.0182	0.0409
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0017	0.0018	0.0041
Echinococcus granulosus	frizzled	0.0018	0.0038	0.0086
Echinococcus granulosus	geminin	0.0179	0.1844	0.414
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0323	0.0998
Brugia malayi	Carboxylesterase family protein	0.0049	0.0379	0.1179
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.013	0.4423
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0039	0.0271	0.0608
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0031	0.0182	0.0418
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0323	0.0323
Echinococcus granulosus	frizzled	0.0018	0.0038	0.0086
Echinococcus multilocularis	para nitrobenzyl esterase	0.0049	0.0379	0.0379
Schistosoma mansoni	BC026374 protein (S09 family)	0.0049	0.0379	0.1179
Loa Loa (eye worm)	hypothetical protein	0.0027	0.013	0.0297
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0049	0.0379	0.6734
Brugia malayi	intermediate filament protein	0.0031	0.0182	0.0537
Onchocerca volvulus		0.0049	0.0379	1
Schistosoma mansoni	hypothetical protein	0.0179	0.1844	0.5971
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0323	0.0998
Brugia malayi	Carboxylesterase family protein	0.0288	0.3076	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.013	0.4423
Echinococcus multilocularis	acetylcholinesterase	0.0288	0.3076	0.3076
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.013	0.2087
Echinococcus multilocularis	frizzled 5	0.0018	0.0038	0.0038
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0049	0.0379	0.0379
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0379	0.0869
Echinococcus granulosus	ubiquitin specific protease 41	0.0039	0.0271	0.0608
Loa Loa (eye worm)	hypothetical protein	0.0288	0.3076	0.7058
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0323	0.0726
Schistosoma mansoni	frizzled	0.0018	0.0038	0.0067
Schistosoma mansoni	gliotactin	0.0049	0.0379	0.1179
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0049	0.0379	1
Loa Loa (eye worm)	intermediate filament protein	0.0031	0.0182	0.0418
Echinococcus granulosus	para nitrobenzyl esterase	0.0049	0.0379	0.085

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.72 uM	Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS	ChEMBL.	19540115

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: CHEMBL550254

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 1041103