TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 474.437 | Formula: C25H17F3N6O
H donors: 1 H acceptors: 4 LogP: 4.29 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccccc1c1nc(N(c2c(F)cccc2F)C(=O)N)c2c(n1)n(cn2)Cc1ccccc1
InChi: 1S/C25H17F3N6O/c26-17-10-5-4-9-16(17)22-31-23-20(30-14-33(23)13-15-7-2-1-3-8-15)24(32-22)34(25(29)35)21-18(27)11-6-12-19(21)28/h1-12,14H,13H2,(H2,29,35)
InChiKey: AWOCDZSZTOHVGQ-UHFFFAOYSA-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	mitogen-activated protein kinase 14	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma brucei gambiense	mitogen-activated protein kinase 3, putative	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
Echinococcus multilocularis	mitogen activated protein kinase 11	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
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
Leishmania major	mitogen-activated protein kinase 3, putative,map 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
Trypanosoma brucei	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
Leishmania mexicana	mitogen-activated protein kinase 3, putative,map 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
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	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
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
Leishmania braziliensis	mitogen-activated protein kinase 3, putative,map kinase 3, putative	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
Echinococcus multilocularis	mitogen activated protein kinase 11	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
Brugia malayi	hypothetical protein	0.0023	0.0612	0.0582
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0023	0.0612	0.0612
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0612	0.0612
Brugia malayi	nuclear hormone receptor family member odr-7	0.0023	0.0612	0.0582
Entamoeba histolytica	hypothetical protein	0.0037	0.1599	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0612	0.0612
Echinococcus multilocularis	nuclear receptor nhr 48	0.0023	0.0612	0.0612
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0815	0.0815
Loa Loa (eye worm)	nuclear hormone receptor	0.0023	0.0612	0.0612
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0049	0.2506	1
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.1599	0.638
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0049	0.2506	0.2506
Brugia malayi	steroid hormone receptor	0.0049	0.2506	0.2482
Schistosoma mansoni	laminin gamma-3 chain	0.0049	0.2501	0.998
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0152	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0049	0.2506	0.2482
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2506	0.2506
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0612	0.0612
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2506	0.2506
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0049	0.2506	0.2506
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0023	0.0612	0.0612
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0023	0.0612	0.2442
Entamoeba histolytica	hypothetical protein	0.0037	0.1599	0.5
Brugia malayi	Thrombospondin N-terminal -like domain containing protein	0.0049	0.2501	0.2478
Brugia malayi	hypothetical protein	0.0037	0.1599	0.1572
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0612	0.0612
Brugia malayi	hypothetical protein	0.0026	0.0815	0.0786
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0612	0.0612
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0049	0.2506	0.2506
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0075	0.4403	0.4403
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0612	0.0612
Echinococcus granulosus	FTZ F1 alpha	0.0049	0.2506	0.2506
Brugia malayi	laminin alpha chain	0.0049	0.2501	0.2478
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0612	0.0612
Schistosoma mansoni	coup transcription factor	0.0049	0.2506	1
Schistosoma mansoni	chondroitin sulfate proteoglycan-related	0.0049	0.2501	0.998
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0612	0.0612
Echinococcus granulosus	neurogenic locus notch protein	0.0049	0.2501	0.2501
Onchocerca volvulus	Bile acid receptor homolog	0.0049	0.2506	1
Schistosoma mansoni	thyroid hormone receptor	0.0049	0.2506	1
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0152	1	0.5
Echinococcus granulosus	slit 2 protein	0.0049	0.2501	0.2501
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.1599	0.1599
Brugia malayi	ecdysteroid receptor	0.0049	0.2506	0.2482
Schistosoma mansoni	cell polarity protein	0.0049	0.2501	0.998
Schistosoma mansoni	nuclear hormone receptor	0.0023	0.0612	0.2442
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0815	0.0815
Schistosoma mansoni	nuclear receptor nhr-48	0.0023	0.0612	0.2442
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0049	0.2506	0.2482
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	1	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0049	0.2506	1
Brugia malayi	hypothetical protein	0.0023	0.0612	0.0582
Schistosoma mansoni	nuclear receptor	0.0023	0.0612	0.2442
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0815	0.0815
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0049	0.2506	0.2506
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0049	0.2506	0.2506
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	1	1
Brugia malayi	nuclear receptor NHR-88	0.0023	0.0612	0.0582
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0049	0.2506	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0049	0.2506	0.2482
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	1	1
Brugia malayi	conserved hypotetical protein	0.0023	0.0612	0.0582
Brugia malayi	orphan nuclear receptor NR2E1	0.0023	0.0612	0.0582
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0049	0.2506	1
Brugia malayi	tailless protein	0.0023	0.0612	0.0582
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	1	1
Onchocerca volvulus		0.0049	0.2506	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0026	0.0815	0.0815
Schistosoma mansoni	nuclear receptor	0.0023	0.0612	0.2442
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0049	0.2506	0.2506
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0049	0.2506	0.2506
Schistosoma mansoni	slit	0.0049	0.2501	0.998
Schistosoma mansoni	RAR-like nuclear receptor	0.0049	0.2506	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0049	0.2506	0.2506
Echinococcus granulosus	thyroid hormone receptor alpha	0.0023	0.0612	0.0612
Onchocerca volvulus	Protein ultraspiracle homolog	0.0049	0.2506	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0023	0.0612	0.0612
Brugia malayi	Nuclear hormone receptor-like 1	0.0026	0.0815	0.0786
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0026	0.0815	0.3251
Schistosoma mansoni	nuclear hormone receptor	0.0023	0.0612	0.2442
Brugia malayi	EGF-like domain containing protein	0.0049	0.2501	0.2478
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0023	0.0612	0.0612
Echinococcus multilocularis	FTZ F1 alpha	0.0049	0.2506	0.2506
Schistosoma mansoni	nuclear hormone receptor	0.0049	0.2506	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0049	0.2506	0.2482
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0049	0.2506	0.2482
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0152	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0612	0.0612
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0023	0.0612	0.0612
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2506	0.2506
Brugia malayi	nuclear hormone receptor	0.0049	0.2506	0.2482
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0612	0.0612
Brugia malayi	nuclear receptor NHR-88	0.0049	0.2506	0.2482
Brugia malayi	nuclear receptor RXR	0.0023	0.0612	0.0582
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0049	0.2506	0.2506
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0023	0.0612	0.0612
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0023	0.0612	0.0612
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0023	0.0612	0.0612
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0023	0.0612	0.0582
Loa Loa (eye worm)	steroid hormone receptor	0.0049	0.2506	0.2506
Echinococcus multilocularis	neurogenic locus notch protein	0.0049	0.2501	0.2501
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0049	0.2506	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0049	0.2506	0.2482
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0049	0.2506	0.2506
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2506	0.2506
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0049	0.2506	1
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0023	0.0612	0.2442
Schistosoma mansoni	zinc finger protein	0.0023	0.0612	0.2442
Brugia malayi	ecdysone receptor	0.0023	0.0612	0.0582
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0049	0.2506	0.2506
Brugia malayi	Nuclear hormone receptor E75	0.0023	0.0612	0.0582
Echinococcus granulosus	nuclear receptor nhr 48	0.0023	0.0612	0.0612
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2506	0.2506
Loa Loa (eye worm)	abnormal epIthelia family member	0.0049	0.2501	0.2501
Echinococcus multilocularis	ecdysone induced protein 78C	0.0049	0.2506	0.2506
Echinococcus multilocularis	pikachurin	0.0049	0.2501	0.2501
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0026	0.0815	0.0815
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	1	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.0049	0.2506	0.2482
Brugia malayi	nuclear hormone receptor	0.0023	0.0612	0.0582
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0049	0.2506	0.2482
Brugia malayi	laminin-like protein K08C7.3 precursor	0.0049	0.2501	0.2478
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0049	0.2506	0.2482
Schistosoma mansoni	thyroid hormone receptor	0.0049	0.2506	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0612	0.0612
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2501	0.2501
Echinococcus granulosus	ecdysone induced protein 78C	0.0049	0.2506	0.2506
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0049	0.2506	0.2506
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0049	0.2506	0.2506
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0049	0.2506	0.2506
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0049	0.2506	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0049	0.2506	0.2506
Echinococcus granulosus	mitogen activated protein kinase 11	0.0152	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0049	0.2506	0.2506
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0049	0.2506	0.2506
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0815	0.0815
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0049	0.2506	0.2482
Loa Loa (eye worm)	DR-78	0.0023	0.0612	0.0612
Brugia malayi	Nuclear hormone receptor E75	0.0023	0.0612	0.0582
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0049	0.2506	0.2482
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0049	0.2506	0.2482
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0049	0.2506	0.2482
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0049	0.2506	0.2506
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0023	0.0612	0.0612
Entamoeba histolytica	hypothetical protein	0.0037	0.1599	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2501	0.2501
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0049	0.2506	0.2482
Entamoeba histolytica	hypothetical protein	0.0037	0.1599	0.5
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0023	0.0612	0.0612
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0049	0.2506	0.2506
Brugia malayi	nuclear receptor RXR	0.0026	0.0815	0.0786
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0049	0.2506	1
Schistosoma mansoni	hypothetical protein	0.0037	0.1599	0.638
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0815	0.0815
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0049	0.2506	0.2506
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0075	0.4403	0.4403
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2506	0.2506
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0023	0.0612	0.0612
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0026	0.0815	0.0815
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0049	0.2506	0.2482
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2506	0.2506
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0049	0.2506	0.2482
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2501	0.2501
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0612	0.0612
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.1599	0.1599
Echinococcus granulosus	pikachurin	0.0049	0.2501	0.2501
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0612	0.0612
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0049	0.2506	0.2506
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2506	0.2506
Echinococcus granulosus	mitogen activated protein kinase 14	0.0152	1	1
Brugia malayi	nuclear receptor NHR-67	0.0023	0.0612	0.0582
Echinococcus multilocularis	slit 2 protein	0.0049	0.2501	0.2501
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0023	0.0612	0.0582
Brugia malayi	Nuclear hormone receptor-like 1	0.0026	0.0815	0.0786
Brugia malayi	hypothetical protein	0.0026	0.0815	0.0786
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0049	0.2506	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0026	0.0815	0.3251

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.016 uM	Inhibition of human MAP p38-alpha kinase in vitro.	ChEMBL.	12643941
IC50 (binding)	= 0.016 uM	Inhibition of human MAP p38-alpha kinase in vitro.	ChEMBL.	12643941

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

No external resources registered for this compound

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 18778