TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 381.354 | Formula: C20H14F3N5
H donors: 3 H acceptors: 2 LogP: 3.13 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)c1[nH]c(cc1c1ccncc1)c1c(F)c(N)nc(c1F)N
InChi: 1S/C20H14F3N5/c21-12-3-1-11(2-4-12)18-13(10-5-7-26-8-6-10)9-14(27-18)15-16(22)19(24)28-20(25)17(15)23/h1-9,27H,(H4,24,25,28)
InChiKey: SJUWKYBAPVOBAH-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
Mus musculus	mitogen-activated protein kinase 14	Starlite/ChEMBL	References
Ovis aries	Cyclooxygenase-1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus granulosus	mitogen activated protein kinase 11	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis	mitogen activated protein kinase 11	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis	mitogen activated protein kinase 11	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania mexicana	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Candida albicans	MAP kinase involved in osmoregulation	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania braziliensis	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis	mitogen activated protein kinase 14	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus granulosus	mitogen activated protein kinase 14	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma congolense	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania donovani	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Candida albicans	MAP kinase involved in osmoregulation	Get druggable targets OG5_128610	All targets in OG5_128610
Brugia malayi	P38 map kinase family protein 2	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania infantum	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Schistosoma japonicum	ko:K04441 p38 MAP kinase, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma brucei gambiense	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis	mitogen activated protein kinase 14	Get druggable targets OG5_128610	All targets in OG5_128610

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	mitogen-activated protein kinase 5	mitogen-activated protein kinase 14	360 aa	336 aa	33.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0929	1	1
Schistosoma mansoni	proteasome subunit beta 4 (T01 family)	0.007	0.0254	0.0254
Echinococcus multilocularis	Proteasome subunit alpha type 7	0.007	0.0254	0.0254
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.0929	1	1
Loa Loa (eye worm)	proteasome subunit alpha type 7-1	0.007	0.0254	0.0254
Echinococcus granulosus	proteasome prosome macropain subunit beta	0.007	0.0254	0.0254
Schistosoma mansoni	proteasome subunit alpha 4 (T01 family)	0.007	0.0254	0.0254
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0152	0.1185	0.0956
Brugia malayi	proteasome subunit beta type 1	0.007	0.0254	0.0254
Toxoplasma gondii	proteasome subunit beta type, putative	0.0929	1	1
Brugia malayi	P38 map kinase family protein 2	0.0152	0.1185	0.1185
Echinococcus multilocularis	proteasome subunit beta (t family) proteasome (prosome macropain) subunit beta	0.007	0.0254	0.0254
Schistosoma mansoni	proteasome subunit beta 3 (T01 family)	0.007	0.0254	0.0254
Echinococcus granulosus	proteasome prosome macropain subunit beta	0.007	0.0254	0.0254
Schistosoma mansoni	proteasome subunit alpha 2 (T01 family)	0.007	0.0254	0.0254
Echinococcus multilocularis	proteasome subunit beta type 7	0.007	0.0254	0.0254
Schistosoma mansoni	proteasome subunit alpha 7 (T01 family)	0.007	0.0254	0.0254
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.007	0.0254	0.0254
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	0.1185	0.1185
Echinococcus multilocularis	proteasome (prosome, macropain) subunit, beta	0.007	0.0254	0.0254
Wolbachia endosymbiont of Brugia malayi	ATP-dependent protease peptidase subunit	0.007	0.0254	0.5
Echinococcus multilocularis	proteasome (prosome macropain) subunit beta type	0.007	0.0254	0.0254
Echinococcus multilocularis	Proteasome, subunit alpha beta	0.007	0.0254	0.0254
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0152	0.1185	0.1185
Loa Loa (eye worm)	20S proteasome alpha5 subunit	0.007	0.0254	0.0254
Plasmodium falciparum	proteasome subunit beta type-5	0.0929	1	1
Schistosoma mansoni	proteasome subunit alpha 6 (T01 family)	0.007	0.0254	0.0254
Brugia malayi	Proteasome subunit alpha type 1	0.007	0.0254	0.0254
Echinococcus multilocularis	proteasome subunit alpha type 2	0.007	0.0254	0.0254
Brugia malayi	proteasome subunit beta type 3	0.007	0.0254	0.0254
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.007	0.0254	0.0254
Brugia malayi	20S proteasome alpha5 subunit	0.007	0.0254	0.0254
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0929	1	1
Echinococcus multilocularis	Proteasome subunit alpha type 7	0.007	0.0254	0.0254
Echinococcus multilocularis	proteasome (prosome macropain) subunit alpha	0.007	0.0254	0.0254
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.0929	1	1
Brugia malayi	Proteasome A-type and B-type family protein	0.007	0.0254	0.0254
Loa Loa (eye worm)	PAS-3 protein	0.007	0.0254	0.0254
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0929	1	1
Echinococcus granulosus	proteasome subunit beta type 7	0.007	0.0254	0.0254
Brugia malayi	proteasome subunit alpha type 3	0.007	0.0254	0.0254
Schistosoma mansoni	subfamily T1A non-peptidase homologue (T01 family)	0.007	0.0254	0.0254
Echinococcus multilocularis	proteasome subunit beta type 6	0.007	0.0254	0.0254
Entamoeba histolytica	calcium-dependent protein kinase 2, putative	0.0071	0.026	0.0006
Echinococcus granulosus	proteasome subunit alpha type 2	0.007	0.0254	0.0254
Echinococcus granulosus	proteasome subunit alpha type 6	0.007	0.0254	0.0254
Schistosoma mansoni	subfamily T1A non-peptidase homologue (T01 family)	0.007	0.0254	0.0254
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	0.1185	0.1185
Echinococcus granulosus	20S proteasome subunit alpha 6	0.007	0.0254	0.0254
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	0.1185	0.0956
Schistosoma mansoni	proteasome subunit alpha 3 (T01 family)	0.007	0.0254	0.0254
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	0.1185	0.1185
Brugia malayi	proteasome subunit alpha type 2	0.007	0.0254	0.0254
Echinococcus granulosus	Proteasome subunit alpha beta	0.007	0.0254	0.0254
Loa Loa (eye worm)	proteasome subunit beta type 1	0.007	0.0254	0.0254
Loa Loa (eye worm)	proteasome subunit alpha type 1	0.007	0.0254	0.0254
Brugia malayi	Proteasome A-type and B-type family protein	0.007	0.0254	0.0254
Echinococcus granulosus	proteasome prosome macropain subunit beta type	0.007	0.0254	0.0254
Loa Loa (eye worm)	proteasome subunit alpha type 2	0.007	0.0254	0.0254
Echinococcus granulosus	Proteasome subunit alpha type 7	0.007	0.0254	0.0254
Schistosoma mansoni	proteasome subunit beta 1 (T01 family)	0.007	0.0254	0.0254
Mycobacterium leprae	proteasome (beta subunit) PrcB	0.0929	1	1
Schistosoma mansoni	proteasome catalytic subunit 1 (T01 family)	0.007	0.0254	0.0254
Schistosoma mansoni	subfamily T1A non-peptidase homologue (T01 family)	0.007	0.0254	0.0254
Brugia malayi	proteasome subunit alpha type 4	0.007	0.0254	0.0254
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	0.1185	0.1185
Loa Loa (eye worm)	proteasome subunit alpha type 6	0.007	0.0254	0.0254
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.007	0.0254	0.0254
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0152	0.1185	0.0956
Echinococcus granulosus	proteasome prosome macropain subunit alpha	0.007	0.0254	0.0254
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.0929	1	1
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.007	0.0254	0.0254
Echinococcus multilocularis	proteasome subunit alpha type 6	0.007	0.0254	0.0254
Echinococcus granulosus	subfamily T1A non peptidase ue	0.007	0.0254	0.0254
Echinococcus multilocularis	20S proteasome subunit alpha 6	0.007	0.0254	0.0254
Echinococcus granulosus	proteasome prosome macropain	0.0929	1	1
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	0.1185	0.0956
Brugia malayi	proteasome subunit alpha type 6	0.007	0.0254	0.0254
Brugia malayi	Proteasome A-type and B-type family protein	0.007	0.0254	0.0254
Plasmodium vivax	proteasome subunit beta type-5, putative	0.0929	1	1
Mycobacterium ulcerans	proteasome PrcB	0.0929	1	1
Brugia malayi	proteasome subunit beta type 2	0.007	0.0254	0.0254
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.007	0.0254	0.0254
Schistosoma mansoni	proteasome subunit beta 3 (T01 family)	0.007	0.0254	0.0254
Echinococcus granulosus	mitogen activated protein kinase 11	0.0152	0.1185	0.1185
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.007	0.0254	0.0254
Loa Loa (eye worm)	proteasome subunit alpha type 3	0.007	0.0254	0.0254
Loa Loa (eye worm)	proteasome subunit beta type 2	0.007	0.0254	0.0254
Schistosoma mansoni	proteasome subunit alpha 1 (T01 family)	0.007	0.0254	0.0254
Loa Loa (eye worm)	proteasome subunit beta type 3	0.007	0.0254	0.0254
Echinococcus multilocularis	proteasome (prosome, macropain) subunit, beta	0.007	0.0254	0.0254
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0929	1	1
Giardia lamblia	Proteasome subunit beta type 5 precursor	0.0929	1	1
Echinococcus multilocularis	subfamily T1A non peptidase ue	0.007	0.0254	0.0254
Echinococcus multilocularis	proteasome (prosome, macropain)	0.0929	1	1
Echinococcus multilocularis	Proteasome subunit alpha type 7	0.007	0.0254	0.0254
Leishmania major	proteasome beta 5 subunit, putative	0.0929	1	1
Onchocerca volvulus	Notchless protein homolog	0.007	0.0254	1
Brugia malayi	proteasome subunit alpha type 1	0.007	0.0254	0.0254
Schistosoma mansoni	proteasome catalytic subunit 2 (T01 family)	0.007	0.0254	0.0254
Echinococcus granulosus	mitogen activated protein kinase 14	0.0152	0.1185	0.1185
Brugia malayi	Proteasome subunit alpha type 7-1	0.007	0.0254	0.0254
Echinococcus granulosus	proteasome subunit beta type 6	0.007	0.0254	0.0254
Echinococcus granulosus	proteasome subunit beta t family	0.007	0.0254	0.0254
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.0929	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.004 uM	In vivo inhibition of murine Mitogen-activated protein kinase p38 alpha activity, GST-ATF-2 as substrate in the presence of 120 microM ATP	ChEMBL.	12127515
IC50 (binding)	= 0.004 uM	In vivo inhibition of murine Mitogen-activated protein kinase p38 alpha activity, GST-ATF-2 as substrate in the presence of 120 microM ATP	ChEMBL.	12127515
IC50 (functional)	= 0.018 uM	Inhibition of LPS-stimulated TNF-alpha release from human peripheral blood mononuclear cells	ChEMBL.	12127515
IC50 (functional)	= 0.018 uM	Inhibition of LPS-stimulated TNF-alpha release from human peripheral blood mononuclear cells	ChEMBL.	12127515
IC50 (binding)	= 6.3 uM	In vivo inhibition of ram seminal vesicle Prostaglandin G/H synthase 1 activity by determining PGE-2 by RIA	ChEMBL.	12127515
IC50 (binding)	= 6.3 uM	In vivo inhibition of ram seminal vesicle Prostaglandin G/H synthase 1 activity by determining PGE-2 by RIA	ChEMBL.	12127515

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	12127515

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: CHEMBL304523

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 108114