TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 394.431 | Formula: C21H25F3N2O2
H donors: 0 H acceptors: 1 LogP: 4.4 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CN(C(=O)c1ccco1)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
InChi: 1S/C21H25F3N2O2/c1-25(20(27)19-8-4-12-28-19)14-17-6-3-10-26(15-17)11-9-16-5-2-7-18(13-16)21(22,23)24/h2,4-5,7-8,12-13,17H,3,6,9-11,14-15H2,1H3
InChiKey: FBSBWAWIISMTQX-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	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0072	0.1166	0.1129
Brugia malayi	Bromodomain containing protein	0.0039	0.0455	0.0758
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1166	0.1166
Leishmania major	cathepsin L-like protease	0.0063	0.0972	0.6015
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0072	0.1166	0.1129
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0679	0.0679
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0109	0.1975	0.4663
Brugia malayi	beta-lactamase	0.0072	0.1166	0.2586
Plasmodium falciparum	ataxin-2 like protein, putative	0.0049	0.0679	0.5
Loa Loa (eye worm)	PHD-finger family protein	0.0021	0.0065	0.0065
Trypanosoma cruzi	major cysteine proteinase, putative	0.005	0.0681	0.0036
Echinococcus multilocularis	hormone sensitive lipase	0.0481	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0109	0.1975	0.4663
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	0.0972	0.6015
Brugia malayi	beta-lactamase family protein	0.0072	0.1166	0.2586
Mycobacterium leprae	conserved hypothetical protein	0.0072	0.1166	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0248	0.0206
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	0.0972	0.6015
Leishmania major	hypothetical protein, conserved	0.0072	0.1166	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0035	0.0359	0.0511
Schistosoma mansoni	hypothetical protein	0.0022	0.009	0.0048
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	0.0972	0.6015
Schistosoma mansoni	bromodomain containing protein	0.0065	0.1006	0.0968
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0035	0.0359	0.0318
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	0.0972	0.6015
Loa Loa (eye worm)	hypothetical protein	0.005	0.0701	0.0701
Schistosoma mansoni	hypothetical protein	0.0035	0.0359	0.0318
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0061	0.0927	0.0888
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1975	0.1975
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	0.0972	0.6015
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0035	0.0359	0.0318
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0035	0.0359	0.0359
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1166	0.1166
Toxoplasma gondii	ABC1 family protein	0.0072	0.1166	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0058	0.0854	0.3592
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0047	0.0624	0.0584
Schistosoma mansoni	hypothetical protein	0.0021	0.0065	0.0023
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0072	0.1166	0.5
Onchocerca volvulus		0.005	0.0701	0.1026
Mycobacterium ulcerans	hypothetical protein	0.0072	0.1166	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	0.0972	0.6015
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0047	0.0624	0.0584
Leishmania major	cathepsin L-like protease	0.0063	0.0972	0.6015
Brugia malayi	hypothetical protein	0.0032	0.03	0.0361
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0022	0.009	0.0048
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0224	0.0183
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	0.0972	0.6015
Trypanosoma cruzi	hypothetical protein, conserved	0.0072	0.1166	1
Onchocerca volvulus		0.0072	0.1166	0.2079
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0022	0.009	0.0048
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0109	0.1975	0.1975
Trypanosoma cruzi	cysteine peptidase, putative	0.0063	0.0972	0.6015
Loa Loa (eye worm)	hypothetical protein	0.0481	1	1
Brugia malayi	Pre-SET motif family protein	0.0029	0.0248	0.0226
Trypanosoma brucei	hypothetical protein, conserved	0.0072	0.1166	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1166	0.1166
Echinococcus granulosus	histone lysine methyltransferase setb	0.0047	0.0624	0.0584
Echinococcus granulosus	tumor protein p63	0.0345	0.7059	0.7047
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1166	0.1166
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0359	0.0359
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0456	0.0456
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0061	0.0927	0.0888
Plasmodium vivax	hypothetical protein, conserved	0.0072	0.1166	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.046	0.955	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1166	0.1166
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	0.0972	0.6015
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0023	0.0108	0.0066
Mycobacterium ulcerans	esterase/lipase LipP	0.0072	0.1166	0.5
Echinococcus multilocularis	GPCR, family 2	0.0035	0.0359	0.0318
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0481	1	1
Schistosoma mansoni	hypothetical protein	0.0035	0.0359	0.0318
Schistosoma mansoni	cellular tumor antigen P53	0.005	0.0701	0.0662
Schistosoma mansoni	hypothetical protein	0.0075	0.1227	0.119
Brugia malayi	hypothetical protein	0.0049	0.0679	0.1334
Brugia malayi	Latrophilin receptor protein 2	0.0035	0.0359	0.0511
Trichomonas vaginalis	set domain proteins, putative	0.0234	0.4666	1
Onchocerca volvulus		0.0234	0.4666	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0075	0.1227	0.2741
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0248	0.0206
Trypanosoma cruzi	hypothetical protein, conserved	0.0072	0.1166	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0551	0.0551
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	0.0972	0.6015
Schistosoma mansoni	hypothetical protein	0.0035	0.0359	0.0318
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0481	1	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0047	0.0624	0.0584
Onchocerca volvulus		0.0072	0.1166	0.2079
Echinococcus granulosus	GPCR family 2	0.0035	0.0359	0.0318
Echinococcus granulosus	fetal alzheimer antigen falz	0.0023	0.0108	0.0066
Loa Loa (eye worm)	hypothetical protein	0.0072	0.117	0.117
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0035	0.0359	0.0318
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0037	0.0403	0.0362
Trypanosoma cruzi	cruzipain precursor, putative	0.0063	0.0972	0.6015
Plasmodium falciparum	ataxin-2 like protein, putative	0.0049	0.0679	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0063	0.0972	0.6015
Plasmodium vivax	ataxin-2 like protein, putative	0.0049	0.0679	0.4694
Mycobacterium leprae	Probable lipase LipE	0.0072	0.1166	0.5
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1227	0.1227
Leishmania major	cathepsin L-like protease	0.0063	0.0972	0.6015
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0072	0.1166	0.2586
Brugia malayi	Bromodomain containing protein	0.0077	0.1264	0.2836
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0624	0.0624
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1166	0.1166
Echinococcus granulosus	beta LACTamase domain containing family member	0.0072	0.1166	0.1129
Echinococcus multilocularis	tumor protein p63	0.0345	0.7059	0.7047
Loa Loa (eye worm)	beta-lactamase	0.0072	0.1166	0.1166
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0037	0.0403	0.0362
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0023	0.0108	0.0066
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	0.0972	0.6015
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0035	0.0359	0.0318
Onchocerca volvulus		0.0072	0.1166	0.2079
Mycobacterium ulcerans	lipase LipD	0.0072	0.1166	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0206	0.4053	0.4053
Schistosoma mansoni	hypothetical protein	0.0035	0.0359	0.0318
Mycobacterium ulcerans	beta-lactamase	0.0072	0.1166	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0063	0.0972	0.6015
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	0.0972	0.6015
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0072	0.1166	0.1166
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0481	1	1
Brugia malayi	beta-lactamase family protein	0.0072	0.1166	0.2586
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0248	0.0206
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0509	0.0509
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0072	0.1166	0.1129
Toxoplasma gondii	LsmAD domain-containing protein	0.0049	0.0679	0.4694
Brugia malayi	Pre-SET motif family protein	0.0206	0.4053	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	10.4179 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1419470

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1308219