TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 359.345 | Formula: C19H16F3N3O
H donors: 1 H acceptors: 2 LogP: 4.38 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1cnn(c1C)c1ccccc1C)Nc1ccc(cc1)C(F)(F)F
InChi: 1S/C19H16F3N3O/c1-12-5-3-4-6-17(12)25-13(2)16(11-23-25)18(26)24-15-9-7-14(8-10-15)19(20,21)22/h3-11H,1-2H3,(H,24,26)
InChiKey: BJUXUPLHZUNKRE-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

No curated genes were found associated with this compound

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
Trichomonas vaginalis	histone deacetylase, putative	0.0949	0.2119	1
Toxoplasma gondii	histone deacetylase HDAC3	0.0949	0.2119	1
Trypanosoma cruzi	histone deacetylase, putative	0.038	0.0792	0.3738
Toxoplasma gondii	histone deacetylase HDAC2	0.0949	0.2119	1
Schistosoma mansoni	histone deacetylase	0.0949	0.2119	1
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0949	0.2119	1
Trypanosoma brucei	histone deacetylase 3	0.0817	0.1811	0.8549
Echinococcus multilocularis	histone deacetylase 8	0.038	0.0792	0.3738
Leishmania major	histone deacetylase, putative	0.0817	0.1811	0.8549
Trypanosoma cruzi	histone deacetylase, putative	0.038	0.0792	0.3738
Plasmodium falciparum	histone deacetylase 1	0.0949	0.2119	1
Toxoplasma gondii	N-acetylglucosaminylphosphatidylinositol deacetylase	0.0049	0.0021	0.0098
Trypanosoma brucei	histone deacetylase 1	0.0949	0.2119	1
Trypanosoma brucei	histone deacetylase 4	0.0817	0.1811	0.8549
Onchocerca volvulus	Histone deacetylase 10 homolog	0.038	0.0792	1
Trypanosoma brucei	histone deacetylase 2	0.038	0.0792	0.3738
Brugia malayi	Uncharacterized LmbE-like protein, COG2120 containing protein	0.0049	0.0021	0.0098
Toxoplasma gondii	histone deacetylase HDAC4	0.038	0.0792	0.3738
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0003	0.0012
Schistosoma mansoni	N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase	0.0049	0.0021	0.0098
Trypanosoma cruzi	histone deacetylase 1, putative	0.0949	0.2119	1
Leishmania major	histone deacetylase, putative	0.0949	0.2119	1
Trypanosoma cruzi	N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative	0.0049	0.0021	0.0098
Schistosoma mansoni	histone deacetylase hda2	0.0857	0.1904	0.8987
Echinococcus multilocularis	histone deacetylase 7	0.0817	0.1811	0.8549
Echinococcus multilocularis	N acetylglucosaminyl phosphatidylinositol	0.0049	0.0021	0.0098
Echinococcus multilocularis	histone deacetylase 6	0.0817	0.1811	0.8549
Schistosoma mansoni	histone deacetylase	0.0949	0.2119	1
Echinococcus multilocularis	UDP glucose 4 epimerase	0.0055	0.0035	0.0166
Brugia malayi	Disco-interacting protein 2 homolog	0.0041	0.0003	0.0012
Mycobacterium ulcerans	mycothiol conjugate amidase Mca	0.4333	1	1
Brugia malayi	histone deacetylase 11	0.038	0.0792	0.3738
Trichomonas vaginalis	histone deacetylase, putative	0.0949	0.2119	1
Plasmodium falciparum	N-acetylglucosaminylphosphatidylinositol deacetylase, putative	0.0049	0.0021	0.0098
Mycobacterium tuberculosis	Mycothiol conjugate amidase Mca (mycothiol S-conjugate amidase)	0.4284	0.9886	1
Loa Loa (eye worm)	UDP galactose 4'-epimerase	0.0055	0.0035	0.0166
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.009	0.0117	0.055
Plasmodium vivax	histone deacetylase, putative	0.0817	0.1811	0.8549
Toxoplasma gondii	histone deacetylase HDAC1	0.0817	0.1811	0.8549
Leishmania major	histone deacetylase, putative	0.0817	0.1811	0.8549
Entamoeba histolytica	UDP-glucose 4-epimerase, putative	0.0055	0.0035	0.0166
Trichomonas vaginalis	histone deacetylase, putative	0.0949	0.2119	1
Trichomonas vaginalis	histone deacetylase, putative	0.0949	0.2119	1
Echinococcus granulosus	histone deacetylase 3	0.0949	0.2119	1
Giardia lamblia	Histone deacetylase	0.0949	0.2119	1
Trypanosoma cruzi	UDP-galactose 4-epimerase, putative	0.0055	0.0035	0.0166
Trypanosoma cruzi	histone deacetylase 1, putative	0.0949	0.2119	1
Echinococcus multilocularis	histone deacetylase 6	0.0817	0.1811	0.8549
Echinococcus granulosus	histone deacetylase	0.0817	0.1811	0.8549
Trypanosoma cruzi	histone deacetylase, putative	0.0817	0.1811	0.8549
Trypanosoma cruzi	UDP-galactose 4-epimerase	0.0055	0.0035	0.0166
Plasmodium vivax	histone deacetylase 2, putative	0.0817	0.1811	0.8549
Plasmodium falciparum	histone deacetylase, putative	0.0817	0.1811	0.8549
Echinococcus granulosus	N acetylglucosaminyl phosphatidylinositol	0.0049	0.0021	0.0098
Echinococcus granulosus	UDP glucose 4 epimerase	0.0055	0.0035	0.0166
Trichomonas vaginalis	histone deacetylase, putative	0.0949	0.2119	1
Echinococcus granulosus	histone deacetylase 7	0.0817	0.1811	0.8549
Schistosoma mansoni	histone deacetylase 1 2 3	0.038	0.0792	0.3738
Loa Loa (eye worm)	histone deacetylase 11	0.038	0.0792	0.3738
Entamoeba histolytica	histone deacetylase, putative	0.0949	0.2119	1
Brugia malayi	histone deacetylase 1 (HD1)	0.0949	0.2119	1
Echinococcus multilocularis	histone deacetylase	0.0817	0.1811	0.8549
Plasmodium vivax	N-acetylglucosaminylphosphatidylinositol deacetylase, putative	0.0049	0.0021	0.0098
Plasmodium vivax	histone deacetylase 1, putative	0.0949	0.2119	1
Plasmodium vivax	histone deacetylase, putative	0.038	0.0792	0.3738
Giardia lamblia	UDP-glucose 4-epimerase	0.0053	0.0031	0.0144
Echinococcus multilocularis	histone deacetylase 3	0.0949	0.2119	1
Loa Loa (eye worm)	phosphatidylinositol glycan anchor biosynthesis protein	0.0049	0.0021	0.0098
Brugia malayi	Histone deacetylase 1	0.0949	0.2119	1
Echinococcus multilocularis	histone deacetylase 1	0.0949	0.2119	1
Loa Loa (eye worm)	histone deacetylase 7A	0.0817	0.1811	0.8549
Trichomonas vaginalis	NAD dependent epimerase/dehydratase, putative	0.0055	0.0035	0.0166
Loa Loa (eye worm)	hypothetical protein	0.0949	0.2119	1
Trypanosoma brucei	N-acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase	0.0049	0.0021	0.0098
Loa Loa (eye worm)	histone deacetylase	0.0817	0.1811	0.8549
Entamoeba histolytica	N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase, putative	0.0049	0.0021	0.0098
Echinococcus granulosus	histone deacetylase 6	0.0817	0.1811	0.8549
Loa Loa (eye worm)	hypothetical protein	0.0438	0.0926	0.4372
Trichomonas vaginalis	UDP-glucose 4-epimerase, putative	0.0055	0.0035	0.0166
Loa Loa (eye worm)	histone deacetylase 3	0.0949	0.2119	1
Trypanosoma brucei	UDP-galactose 4-epimerase	0.0053	0.0031	0.0144
Schistosoma mansoni	histone deacetylase 4 5	0.0817	0.1811	0.8549
Echinococcus granulosus	histone deacetylase 1	0.0949	0.2119	1
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0949	0.2119	1
Plasmodium falciparum	histone deacetylase 2	0.0817	0.1811	0.8549
Toxoplasma gondii	UDP-glucose 4-epimerase	0.0055	0.0035	0.0166
Trichomonas vaginalis	histone deacetylase, putative	0.0949	0.2119	1
Trypanosoma cruzi	histone deacetylase, putative	0.0817	0.1811	0.8549
Loa Loa (eye worm)	histone deacetylase 1	0.0949	0.2119	1
Echinococcus granulosus	disco interacting protein 2	0.0041	0.0003	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0477	0.1019	0.481
Brugia malayi	Histone deacetylase family protein	0.0817	0.1811	0.8549
Trypanosoma cruzi	N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative	0.0049	0.0021	0.0098
Echinococcus granulosus	histone deacetylase 8	0.038	0.0792	0.3738
Toxoplasma gondii	hypothetical protein	0.009	0.0117	0.055
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0949	0.2119	1
Echinococcus multilocularis	disco interacting protein 2	0.0041	0.0003	0.0012
Leishmania major	udp-glc 4-epimerase, putative	0.0053	0.0031	0.0144
Echinococcus granulosus	histone deacetylase 6	0.0857	0.1904	0.8987
Brugia malayi	Histone deacetylase family protein	0.0817	0.1811	0.8549
Schistosoma mansoni	histone deacetylase hda2	0.038	0.0792	0.3738
Giardia lamblia	Glucosamine-6-phosphate isomerase, putative	0.0049	0.0021	0.0098
Schistosoma mansoni	histone deacetylase 4 5	0.0817	0.1811	0.8549
Echinococcus granulosus	histone deacetylase 6	0.0817	0.1811	0.8549
Brugia malayi	histone deacetylase 3 (HD3)	0.0949	0.2119	1
Echinococcus multilocularis	histone deacetylase 6	0.0857	0.1904	0.8987
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.0049	0.0021	0.0098
Brugia malayi	UDP galactose 4'-epimerase	0.0055	0.0035	0.0166
Trichomonas vaginalis	NAD dependent epimerase/dehydratase, putative	0.0055	0.0035	0.0166
Schistosoma mansoni	disco-interacting protein 2 (dip2)	0.0041	0.0003	0.0012
Toxoplasma gondii	histone deacetylase HDAC5	0.038	0.0792	0.3738
Trypanosoma brucei	histone deacetylase, putative	0.0817	0.1811	0.8549
Leishmania major	N-acetyl-D-acetylglucosaminylphosphatidylinositol deacetylase	0.0049	0.0021	0.0098
Trypanosoma cruzi	histone deacetylase, putative	0.0817	0.1811	0.8549
Loa Loa (eye worm)	hypothetical protein	0.038	0.0792	0.3738
Schistosoma mansoni	UDP-glucose 4-epimerase	0.0055	0.0035	0.0166
Onchocerca volvulus		0.0041	0.0003	0.0032
Entamoeba histolytica	glucosamine-6-phosphate isomerase, putative	0.0049	0.0021	0.0098
Leishmania major	histone deacetylase, putative	0.0949	0.2119	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.15 uM	Immunosuppressant activity in rat using mixed leukocyte response (MLR).	ChEMBL.	9873623
IC50 (functional)	= 1.5 uM	Immunosuppressant activity using human mixed leukocyte response (HMLR).	ChEMBL.	9873623
IC50 (functional)	= 1.5 uM	Immunosuppressant activity using human mixed leukocyte response (HMLR).	ChEMBL.	9873623

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	9873623

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: CHEMBL93033

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 154571