TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 466.468 | Formula: C24H26F4N2O3
H donors: 1 H acceptors: 3 LogP: 6.27 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C(F)(F)F.CCCCc1n(cnc1c1ccc(cc1)F)CCc1ccccc1OC
InChi: 1S/C22H25FN2O.C2HF3O2/c1-3-4-8-20-22(18-10-12-19(23)13-11-18)24-16-25(20)15-14-17-7-5-6-9-21(17)26-2;3-2(4,5)1(6)7/h5-7,9-13,16H,3-4,8,14-15H2,1-2H3;(H,6,7)
InChiKey: KXWGWMDOYLHQRL-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	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	Rap guanine nucleotide exchange factor (GEF) 4	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	N-terminal motif family protein	Get druggable targets OG5_131726	All targets in OG5_131726
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131726	All targets in OG5_131726
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	Get druggable targets OG5_131726	All targets in OG5_131726

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
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.2498	0.2498
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0542	0.0542
Toxoplasma gondii	hypothetical protein	0.0011	0.0146	0.5
Echinococcus multilocularis	regulator of G protein signaling 7	0.0011	0.0146	0.0447
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.3273	0.3273
Echinococcus granulosus	segment polarity protein dishevelled	0.0011	0.0146	0.0447
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0218	1	1
Brugia malayi	RNA binding protein	0.0076	0.3273	0.3273
Echinococcus granulosus	Pleckstrin G protein interacting region	0.0011	0.0146	0.0447
Schistosoma mansoni	regulator of G protein signaling	0.0011	0.0146	0.0447
Schistosoma mansoni	dishevelled	0.0011	0.0146	0.0447
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3273	1
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Echinococcus granulosus	regulator of G protein signaling 7	0.0011	0.0146	0.0447
Echinococcus granulosus	GPCR family 2	0.0019	0.0542	0.1656
Schistosoma mansoni	hypothetical protein	0.0019	0.0542	0.1656
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.3273	0.3273
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0542	0.0542
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.3273	0.3273
Schistosoma mansoni	hypothetical protein	0.0041	0.1593	0.4866
Echinococcus granulosus	regulator of G protein signaling 7	0.0011	0.0146	0.0447
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Brugia malayi	hypothetical protein	0.0011	0.0146	0.0146
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0011	0.0146	0.0146
Loa Loa (eye worm)	RNA binding protein	0.0076	0.3273	0.3273
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3273	1
Entamoeba histolytica	hypothetical protein	0.0008	0	0.5
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Trypanosoma cruzi	guanine nucleotide releasing protein, putative	0.0008	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0146	0.0146
Trichomonas vaginalis	ras GTP exchange factor, putative	0.0008	0	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.1593	0.1593
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.2498	0.2498
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.3273	1
Trichomonas vaginalis	ras GTP exchange factor, son of sevenless, putative	0.0008	0	0.5
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0011	0.0146	0.0146
Trichomonas vaginalis	guanine nucleotide exchange factor, putative	0.0008	0	0.5
Schistosoma mansoni	dep domain containing protein	0.0011	0.0146	0.0447
Brugia malayi	hypothetical protein	0.0011	0.0146	0.0146
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0542	0.1656
Loa Loa (eye worm)	DIX domain-containing protein	0.0011	0.0146	0.0146
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0146	0.0146
Brugia malayi	TAR-binding protein	0.0076	0.3273	0.3273
Schistosoma mansoni	hypothetical protein	0.0019	0.0542	0.1656
Schistosoma mansoni	hypothetical protein	0.0019	0.0542	0.1656
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3273	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.2498	0.2498
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0542	0.1656
Trichomonas vaginalis	ras GTP exchange factor, putative	0.0008	0	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0542	0.0542
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Brugia malayi	DIX domain containing protein	0.0011	0.0146	0.0146
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0011	0.0146	0.0146
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0542	0.1656
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3273	1
Schistosoma mansoni	z-protein (S1r protein)	0.0011	0.0146	0.0447
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0542	0.0542
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3273	1
Echinococcus multilocularis	regulator of G protein signaling 7	0.0011	0.0146	0.0447
Echinococcus granulosus	tar DNA binding protein	0.0076	0.3273	1
Trypanosoma cruzi	hypothetical protein	0.0008	0	0.5
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Onchocerca volvulus		0.0011	0.0146	0.0146
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Brugia malayi	regulator of G-protein signaling egl-10	0.0011	0.0146	0.0146
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0542	0.1656
Echinococcus multilocularis	segment polarity protein dishevelled	0.0011	0.0146	0.0447
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0218	1	1
Echinococcus multilocularis	segment polarity protein dishevelled	0.0011	0.0146	0.0447
Schistosoma mansoni	fyve finger-containing phosphoinositide kinase fyv1	0.0011	0.0146	0.0447
Loa Loa (eye worm)	hypothetical protein	0.006	0.2498	0.2498
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0146	0.0146
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Echinococcus granulosus	segment polarity protein dishevelled	0.0011	0.0146	0.0447
Onchocerca volvulus	Segment polarity protein dishevelled homolog	0.0011	0.0146	0.0146
Schistosoma mansoni	hypothetical protein	0.0019	0.0542	0.1656
Trypanosoma cruzi	hypothetical protein	0.0008	0	0.5
Schistosoma mansoni	dishevelled	0.0011	0.0146	0.0447
Echinococcus multilocularis	Pleckstrin G protein, interacting region	0.0011	0.0146	0.0447
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0542	0.1656
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1593	0.1593
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.0119 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.8876 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.5962 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL2133612

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 1708946