TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 430.395 | Formula: C23H18F4N2O2
H donors: 2 H acceptors: 2 LogP: 4.72 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)C(=O)NCC(=O)NC(c1cccc(c1)C(F)(F)F)c1ccccc1
InChi: 1S/C23H18F4N2O2/c24-19-11-9-16(10-12-19)22(31)28-14-20(30)29-21(15-5-2-1-3-6-15)17-7-4-8-18(13-17)23(25,26)27/h1-13,21H,14H2,(H,28,31)(H,29,30)
InChiKey: RFDAXGBKSBMVFF-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	solute carrier family 6 (neurotransmitter transporter, glycine), member 9	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	sodium and chloride dependent glycine	Get druggable targets OG5_128673	All targets in OG5_128673
Echinococcus multilocularis	sodium and chloride dependent glycine	Get druggable targets OG5_128673	All targets in OG5_128673
Echinococcus granulosus	sodium and chloride dependent glycine	Get druggable targets OG5_128673	All targets in OG5_128673
Schistosoma japonicum	Sodium- and chloride-dependent glycine transporter 1, putative	Get druggable targets OG5_128673	All targets in OG5_128673
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128673	All targets in OG5_128673
Echinococcus granulosus	sodium and chloride dependent glycine	Get druggable targets OG5_128673	All targets in OG5_128673
Schistosoma mansoni	sodium/chloride dependent transporter	Get druggable targets OG5_128673	All targets in OG5_128673
Schistosoma mansoni	sodium/chloride dependent transporter	Get druggable targets OG5_128673	All targets in OG5_128673
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	Get druggable targets OG5_128673	All targets in OG5_128673
Schistosoma japonicum	Sodium- and chloride-dependent glycine transporter 1, putative	Get druggable targets OG5_128673	All targets in OG5_128673
Schistosoma japonicum	ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative	Get druggable targets OG5_128673	All targets in OG5_128673
Schistosoma japonicum	Sodium-dependent proline transporter, putative	Get druggable targets OG5_128673	All targets in OG5_128673
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128673	All targets in OG5_128673
Brugia malayi	Sodium:neurotransmitter symporter family protein	Get druggable targets OG5_128673	All targets in OG5_128673

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	serotonin transporter	solute carrier family 6 (neurotransmitter transporter, glycine), member 9	633 aa	616 aa	38.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0118	0.1033	0.1033
Loa Loa (eye worm)	hypothetical protein	0.0492	0.805	0.7922
Plasmodium falciparum	cysteine repeat modular protein 1	0.0597	1	0.5
Schistosoma mansoni	hypothetical protein	0.0118	0.1033	0.1033
Loa Loa (eye worm)	matrixin family protein	0.0098	0.0663	0.0051
Echinococcus multilocularis		0.0119	0.1055	0.0579
Loa Loa (eye worm)	hypothetical protein	0.0148	0.1589	0.1038
Schistosoma mansoni	cercarial elastase (S01 family)	0.0123	0.1121	0.1121
Onchocerca volvulus		0.037	0.5755	0.5755
Brugia malayi	endoprotease bli-4 precursor	0.0148	0.1589	0.1589
Toxoplasma gondii	kringle domain-containing protein	0.0597	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0123	0.1121	0.1121
Brugia malayi	Trypsin-like protease protein 5	0.0123	0.1121	0.1121
Loa Loa (eye worm)	matrixin family protein	0.0107	0.0828	0.0227
Echinococcus granulosus	tm gpcr rhodopsin	0.0517	0.852	0.8441
Echinococcus granulosus	glycoprotein Antigen 5	0.0233	0.3198	0.2835
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0123	0.1121	0.0649
Brugia malayi	Trypsin family protein	0.0123	0.1121	0.1121
Loa Loa (eye worm)	hypothetical protein	0.0123	0.1121	0.0539
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0123	0.1121	0.1121
Echinococcus granulosus	Mastin	0.0233	0.3198	0.2835
Onchocerca volvulus		0.0123	0.1121	0.1121
Brugia malayi	Trypsin family protein	0.0123	0.1121	0.1121
Schistosoma mansoni	cercarial elastase (S01 family)	0.0123	0.1121	0.1121
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0123	0.1121	0.1121
Schistosoma mansoni	sodium/chloride dependent transporter	0.0096	0.0615	0.0615
Brugia malayi	celfurPC protein	0.0119	0.1055	0.1055
Loa Loa (eye worm)	endoprotease bli-4	0.0148	0.1589	0.1038
Schistosoma mansoni	hypothetical protein	0.0597	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0123	0.1121	0.1121
Loa Loa (eye worm)	trypsin family protein	0.0123	0.1121	0.0539
Brugia malayi	Matrixin family protein	0.0107	0.0828	0.0828
Loa Loa (eye worm)	hypothetical protein	0.0118	0.1033	0.0446
Loa Loa (eye worm)	hypothetical protein	0.0123	0.1121	0.0539
Loa Loa (eye worm)	hypothetical protein	0.0492	0.805	0.7922
Loa Loa (eye worm)	hypothetical protein	0.0118	0.1033	0.0446
Schistosoma mansoni	furin-1 (S08 family)	0.0064	0.0028	0.0028
Trypanosoma cruzi	hypothetical protein, conserved	0.0597	1	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0123	0.1121	0.1121
Echinococcus granulosus	inhibitor of apoptosis protein	0.0118	0.1033	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0123	0.1121	0.0539
Echinococcus granulosus	sodium and chloride dependent glycine	0.0096	0.0615	0.0115
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0161	0.1837	0.1402
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0161	0.1837	0.1402
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0123	0.1121	0.1121
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0492	0.805	0.805
Brugia malayi	neuroendocrine convertase 1 precursor	0.0093	0.0562	0.0562
Onchocerca volvulus		0.0123	0.1121	0.1121
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.0118	0.1033	0.0556
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0123	0.1121	0.0649
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0098	0.0663	0.0663
Echinococcus granulosus	transmembrane protease serine 3	0.0123	0.1121	0.0649
Onchocerca volvulus	Matrilysin homolog	0.0098	0.0663	0.0663
Echinococcus multilocularis	tissue type plasminogen activator	0.0597	1	1
Onchocerca volvulus		0.0123	0.1121	0.1121
Brugia malayi	Trypsin family protein	0.0123	0.1121	0.1121
Schistosoma mansoni	cercarial elastase (S01 family)	0.0123	0.1121	0.1121
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0096	0.0615	0.0115
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0123	0.1121	0.0649
Echinococcus multilocularis	transmembrane protease serine 3	0.0123	0.1121	0.0649
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0118	0.1033	0.1033
Brugia malayi	Kringle domain containing protein	0.0597	1	1
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0597	1	0.5
Echinococcus multilocularis	enteropeptidase	0.0233	0.3198	0.2835
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0123	0.1121	0.1121
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0148	0.1589	0.1589
Loa Loa (eye worm)	hypothetical protein	0.0597	1	1
Loa Loa (eye worm)	TK/ROR protein kinase	0.0597	1	1
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0123	0.1121	0.0649
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0123	0.1121	0.1121
Loa Loa (eye worm)	hypothetical protein	0.0123	0.1121	0.0539
Schistosoma mansoni	cercarial elastase (S01 family)	0.0123	0.1121	0.1121
Schistosoma mansoni	hypothetical protein	0.0123	0.1121	0.1121
Leishmania major	hypothetical protein, conserved	0.0597	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0123	0.1121	0.0539
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.0118	0.1033	0.1033
Schistosoma mansoni	cercarial elastase (S01 family)	0.0123	0.1121	0.1121
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0517	0.852	0.8441
Echinococcus multilocularis	inhibitor of apoptosis protein	0.0118	0.1033	0.0556
Echinococcus granulosus	tissue type plasminogen activator	0.0597	1	1
Onchocerca volvulus	Deterin homolog	0.0118	0.1033	0.1033
Onchocerca volvulus		0.0123	0.1121	0.1121
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0096	0.0615	0.0615
Echinococcus granulosus	enteropeptidase	0.0233	0.3198	0.2835
Echinococcus granulosus	furin	0.0148	0.1589	0.1142
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.0118	0.1033	0.0556
Brugia malayi	Trypsin family protein	0.0492	0.805	0.805
Echinococcus granulosus	neuroendocrine convertase 2	0.0093	0.0562	0.006
Echinococcus multilocularis	glycoprotein Antigen 5	0.0233	0.3198	0.2835
Schistosoma mansoni	cercarial elastase (S01 family)	0.0123	0.1121	0.1121
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.009	0.0505	0.5
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0096	0.0615	0.0115
Echinococcus multilocularis	Mastin	0.0233	0.3198	0.2835
Brugia malayi	proprotein convertase 2	0.0093	0.0562	0.0562
Mycobacterium ulcerans	hypothetical protein	0.0123	0.1121	0.5
Echinococcus granulosus	sodium and chloride dependent glycine	0.0096	0.0615	0.0115
Onchocerca volvulus		0.0492	0.805	0.805
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.009	0.0505	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0492	0.805	0.805
Schistosoma mansoni	hypothetical protein	0.0123	0.1121	0.1121
Brugia malayi	hypothetical protein	0.0123	0.1121	0.1121
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0123	0.1121	0.1121
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0118	0.1033	0.1033
Schistosoma mansoni	cercarial elastase (S01 family)	0.0123	0.1121	0.1121
Echinococcus multilocularis	neuroendocrine convertase 2	0.0093	0.0562	0.006
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0233	0.3198	0.3198
Schistosoma mansoni	cercarial elastase (S01 family)	0.0123	0.1121	0.1121
Onchocerca volvulus		0.0123	0.1121	0.1121
Onchocerca volvulus		0.0597	1	1
Schistosoma mansoni	sodium/chloride dependent transporter	0.0096	0.0615	0.0615
Schistosoma mansoni	inhibitor of apoptosis protein	0.0118	0.1033	0.1033

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)		Inhibition of [3H]glycine uptake at human glycine transporter 2 transfected in Flp-inTM-CHO	ChEMBL.	18805008
EC50 (binding)	= 0.025 uM	Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO	ChEMBL.	18805008
IC50 (ADMET)	> 50 uM	Inhibition of CYP3A4	ChEMBL.	18805008
IC50 (ADMET)	> 50 uM	Inhibition of CYP2D6	ChEMBL.	18805008
IC50 (ADMET)	> 50 uM	Inhibition of CYP2C9	ChEMBL.	18805008

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: CHEMBL479071

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 980399