TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 500.251 | Formula: C22H14Cl2F3NO5
H donors: 2 H acceptors: 3 LogP: 6.15 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: O=C(c1cc(Cl)c(cc1Oc1ccc(cc1)OCC(F)(F)F)Cl)Nc1ccc(cc1)C(=O)O
InChi: 1S/C22H14Cl2F3NO5/c23-17-9-16(20(29)28-13-3-1-12(2-4-13)21(30)31)19(10-18(17)24)33-15-7-5-14(6-8-15)32-11-22(25,26)27/h1-10H,11H2,(H,28,29)(H,30,31)
InChiKey: DZORGHOZKZHPLX-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
Rattus norvegicus	Sodium channel protein type X alpha subunit	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania braziliensis	calcium channel protein, putative,ion transporter, putative	Get druggable targets OG5_126819	All targets in OG5_126819
Leishmania mexicana	calcium channel protein, putative,ion transporter, putative	Get druggable targets OG5_126819	All targets in OG5_126819
Leishmania major	calcium channel protein, putative,ion transporter, putative	Get druggable targets OG5_126819	All targets in OG5_126819
Leishmania donovani	calcium channel protein, putative	Get druggable targets OG5_126819	All targets in OG5_126819
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	Get druggable targets OG5_126819	All targets in OG5_126819
Leishmania infantum	calcium channel protein, putative,ion transporter, putative	Get druggable targets OG5_126819	All targets in OG5_126819
Echinococcus multilocularis	sodium channel protein	Get druggable targets OG5_126819	All targets in OG5_126819
Echinococcus granulosus	sodium channel protein	Get druggable targets OG5_126819	All targets in OG5_126819

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	AGC family protein kinase	0.0009	0.0131	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0041	0.6326	0.7756
Echinococcus multilocularis	RNA directed DNA polymerase	0.0041	0.6326	0.6277
Entamoeba histolytica	protein kinase domain containing protein	0.0051	0.8119	1
Brugia malayi	intracellular kinase	0.0051	0.8119	1
Echinococcus multilocularis	protein kinase c iota type	0.0016	0.1362	0.1247
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0017	0.1618	0.1861
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0051	0.8119	0.8394
Schistosoma mansoni	serine/threonine protein kinase	0.0059	0.9647	1
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0131	0.0162
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0051	0.8119	1
Giardia lamblia	Kinase, CMGC GSK	0.0051	0.8119	0.5
Brugia malayi	Protein kinase c protein 2	0.005	0.7944	0.9781
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0131	0.0162
Entamoeba histolytica	protein kinase domain containing protein	0.0051	0.8119	1
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.006	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0131	0.0162
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0059	0.9647	0.9642
Echinococcus multilocularis	protein kinase c epsilon type	0.0017	0.1618	0.1506
Trypanosoma brucei	protein kinase, putative	0.0051	0.8119	1
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0131	0.0162
Plasmodium falciparum	glycogen synthase kinase 3	0.0051	0.8119	0.5
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0051	0.8119	0.5
Brugia malayi	protein kinase C II.	0.0017	0.1618	0.1861
Echinococcus granulosus	protein kinase C gamma type	0.0052	0.8416	0.8395
Giardia lamblia	Kinase, CMGC GSK	0.0051	0.8119	0.5
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0041	0.6326	0.6277
Schistosoma mansoni	serine/threonine protein kinase	0.0059	0.9647	1
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.8119	1
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0051	0.8119	0.8094
Echinococcus granulosus	protein kinase c iota type	0.0016	0.1362	0.1247
Echinococcus multilocularis	protein kinase shaggy	0.0051	0.8119	0.8094
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0051	0.8119	0.8094
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0131	0.0162
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0131	0.0162
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0043	0.6713	0.824
Onchocerca volvulus		0.0051	0.8119	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0131	0.0162
Echinococcus granulosus	protein kinase c epsilon type	0.0017	0.1618	0.1506
Echinococcus multilocularis	serine threonine protein kinase	0.0052	0.8416	0.8395
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0131	0.0162
Schistosoma mansoni	atypical protein kinase C	0.0016	0.1362	0.1293
Echinococcus granulosus	RNA directed DNA polymerase	0.0041	0.6326	0.6277
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0131	0.0162
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0051	0.8119	1
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0051	0.8119	0.5
Echinococcus multilocularis	sodium channel protein	0.006	1	1
Echinococcus granulosus	protein kinase shaggy	0.0051	0.8119	0.8094
Leishmania major	calcium channel protein, putative,ion transporter, putative	0.006	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.8119	1
Entamoeba histolytica	protein kinase, putative	0.0051	0.8119	1
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0051	0.8119	1
Schistosoma mansoni	serine/threonine protein kinase	0.0017	0.1618	0.1562
Echinococcus granulosus	Protein kinase C brain isozyme	0.0059	0.9647	0.9642
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0131	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0048	0.7557	0.9297

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 62 nM	BindingDB_Patents: Electrophysiology Assay. Patch clamp electrophysiology was used to assess the efficacy and selectivity of sodium channel blockers in dorsal root ganglion neurons. Rat neurons were isolated from the dorsal root ganglions and maintained in culture for 2 to 10 days in the presence of NGF (50 ng/ml) (culture media consisted of NeurobasalA supplemented with B27, glutamine and antibiotics). Small diameter neurons (nociceptors, 8-12 µm in diameter) were visually identified and probed with fine tip glass electrodes connected to an amplifier (Axon Instruments). The voltage clamp mode was used to assess the compound's IC50 holding the cells at -60 mV. In addition, the current clamp mode was employed to test the efficacy of the compounds in blocking action potential generation in response to current injections. The results of these experiments contributed to the definition of the efficacy profile of the compounds.	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: CHEMBL3697643

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 1998011