TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 530.496 | Formula: C21H22F4N6O4S
H donors: 0 H acceptors: 6 LogP: 2.51 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: C[C@@H]1CN(CCN1c1ncc(cn1)OCc1ccc(cc1F)CS(=O)(=O)C)c1nnc(o1)C(F)(F)F
InChi: 1S/C21H22F4N6O4S/c1-13-10-30(20-29-28-18(35-20)21(23,24)25)5-6-31(13)19-26-8-16(9-27-19)34-11-15-4-3-14(7-17(15)22)12-36(2,32)33/h3-4,7-9,13H,5-6,10-12H2,1-2H3/t13-/m1/s1
InChiKey: IXIWGIOCETWRTM-CYBMUJFWSA-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 receptor 119	Starlite/ChEMBL	References
Mus musculus	G-protein coupled receptor 119	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	follicle stimulating hormone receptor	G protein-coupled receptor 119	335 aa	274 aa	22.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	cysteine protease	0.0033	0.0099	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0033	0.0099	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0125	0.0675	0.2542
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0033	0.0099	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0033	0.0099	1
Echinococcus granulosus	cathepsin l1	0.0022	0.0032	0.3182
Schistosoma mansoni	cathepsin F (C01 family)	0.0022	0.0032	0.3182
Trypanosoma cruzi	cruzipain precursor, putative	0.0125	0.0675	0.2542
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0125	0.0675	0.2542
Plasmodium vivax	telomerase reverse transcriptase, putative	0.0441	0.2655	1
Leishmania major	telomerase reverse transcriptase, putative	0.0441	0.2655	1
Brugia malayi	Cathepsin L-like precursor	0.0022	0.0032	0.0044
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0441	0.2655	1
Toxoplasma gondii	RNA-directed DNA polymerase	0.0441	0.2655	1
Brugia malayi	Telomerase reverse transcriptase	0.1174	0.724	1
Echinococcus granulosus	cathepsin l1	0.0033	0.0099	1
Brugia malayi	Cathepsin L-like precursor	0.0033	0.0099	0.0137
Echinococcus multilocularis	cysteine protease	0.0033	0.0099	1
Trypanosoma brucei	telomerase reverse transcriptase	0.0441	0.2655	1
Plasmodium falciparum	telomerase reverse transcriptase	0.0441	0.2655	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0125	0.0675	0.2542
Trypanosoma cruzi	cysteine peptidase, putative	0.0125	0.0675	0.2542
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0033	0.0099	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0125	0.0675	0.2542
Echinococcus multilocularis	cathepsin L cysteine protease	0.0033	0.0099	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0114	0.0607	0.2287
Onchocerca volvulus		0.0033	0.0099	0.0068
Entamoeba histolytica	cysteine proteinase, putative	0.0022	0.0032	0.3182
Brugia malayi	Cathepsin L-like precursor	0.0033	0.0099	0.0137
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0441	0.2655	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0033	0.0099	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0033	0.0099	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0033	0.0099	0.0374
Trypanosoma cruzi	major cysteine proteinase, putative	0.0098	0.0508	0.1913
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0033	0.0099	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0033	0.0099	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0033	0.0099	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0033	0.0099	1
Brugia malayi	Cathepsin L-like precursor	0.0033	0.0099	0.0137
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0033	0.0099	1
Onchocerca volvulus	Cathepsin L homolog	0.0033	0.0099	0.0068
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0125	0.0675	0.2542
Loa Loa (eye worm)	fibroinase	0.0033	0.0099	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0033	0.0099	1
Plasmodium vivax	vivapain-2	0.0033	0.0099	0.0374
Entamoeba histolytica	cysteine protease, putative	0.0033	0.0099	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0033	0.0099	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0125	0.0675	0.2542
Onchocerca volvulus		0.0033	0.0099	0.0068
Trypanosoma cruzi	cysteine peptidase, putative	0.0125	0.0675	0.2542
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0033	0.0099	1
Onchocerca volvulus		0.0033	0.0099	0.0068
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0033	0.0099	1
Brugia malayi	Cathepsin L-like precursor	0.0033	0.0099	0.0137
Brugia malayi	Cathepsin L-like precursor	0.0033	0.0099	0.0137
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0033	0.0099	1
Brugia malayi	Papain family cysteine protease containing protein	0.0033	0.0099	0.0137
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0022	0.0032	0.0044
Schistosoma mansoni	cathepsin F (C01 family)	0.0033	0.0099	1
Loa Loa (eye worm)	ctsf protein	0.0033	0.0099	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0033	0.0099	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0033	0.0099	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0032	0.3182
Plasmodium vivax	vivapain-2	0.0033	0.0099	0.0374
Leishmania major	cathepsin L-like protease	0.0125	0.0675	0.2252
Entamoeba histolytica	cysteine proteinase, putative	0.0033	0.0099	1
Brugia malayi	Cathepsin L-like precursor	0.0033	0.0099	0.0137
Brugia malayi	cathepsin L-like precursor	0.0022	0.0032	0.0044
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0033	0.0099	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0125	0.0675	0.2542
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0033	0.0099	0.0374
Onchocerca volvulus		0.0033	0.0099	0.0068
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0033	0.0099	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0125	0.0675	0.2542
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0033	0.0099	0.0374
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0033	0.0099	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0033	0.0099	1
Entamoeba histolytica	cysteine proteinase, putative	0.0033	0.0099	1
Loa Loa (eye worm)	cysteine protease	0.0033	0.0099	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0033	0.0099	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0033	0.0099	0.0374
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0033	0.0099	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0032	0.3182
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0099	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0033	0.0099	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0125	0.0675	0.2542
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0033	0.0099	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0033	0.0099	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0033	0.0099	1
Onchocerca volvulus		0.0033	0.0099	0.0068
Schistosoma mansoni	cathepsin F (C01 family)	0.0033	0.0099	1
Brugia malayi	Cathepsin L-like precursor	0.0022	0.0032	0.0044
Giardia lamblia	Telomerase catalytic subunit	0.0441	0.2655	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0033	0.0099	1
Onchocerca volvulus		0.0033	0.0099	0.0068
Onchocerca volvulus	Cathepsin F homolog	0.0033	0.0099	0.0068
Leishmania major	cathepsin L-like protease	0.0125	0.0675	0.2252
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0125	0.0675	0.2542
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0033	0.0099	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0125	0.0675	0.2542
Leishmania major	cathepsin L-like protease	0.0125	0.0675	0.2252
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0033	0.0099	1
Onchocerca volvulus		0.0033	0.0099	0.0068
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0125	0.0675	0.2542
Onchocerca volvulus	Cathepsin L homolog	0.0033	0.0099	0.0068
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0033	0.0099	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.027 uM	Agonist activity at human GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay	ChEMBL.	25286150
EC50 (functional)	= 0.249 uM	Agonist activity at mouse GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay	ChEMBL.	25286150
IC50 (binding)	> 30 uM	Inhibition of human ERG by patch clamp based electrophysiology method	ChEMBL.	25286150
Intrinsic activity (functional)	= 100 %	Intrinsic activity at mouse GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay relative to oleoylethanolamide	ChEMBL.	25286150
Intrinsic activity (functional)	= 100 %	Intrinsic activity at human GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay relative to oleoylethanolamide	ChEMBL.	25286150

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: CHEMBL3358001

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 943278