TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 420.396 | Formula: C21H17FN6O3
H donors: 3 H acceptors: 4 LogP: 3.01 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)n1ncc(c1N)C(=O)Nc1cc(ccc1C)C(=O)Nc1nocc1
InChi: 1S/C21H17FN6O3/c1-12-2-3-13(20(29)26-18-8-9-31-27-18)10-17(12)25-21(30)16-11-24-28(19(16)23)15-6-4-14(22)5-7-15/h2-11H,23H2,1H3,(H,25,30)(H,26,27,29)
InChiKey: FKUCVXHBCPZEPZ-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
Echinococcus granulosus	mitogen activated protein kinase 11	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
Leishmania infantum	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
Echinococcus multilocularis	mitogen activated protein kinase 11	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 braziliensis	mitogen-activated protein kinase 3, putative,map kinase 3, putative	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 multilocularis	mitogen activated protein kinase 11	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
Schistosoma japonicum	ko:K04441 p38 MAP kinase, 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
Trypanosoma cruzi	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
Leishmania major	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

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
Trypanosoma brucei	DNA polymerase IV, putative	0.0044	0.0488	0.1124
Loa Loa (eye worm)	hypothetical protein	0.0102	0.2562	0.2181
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0044	0.0488	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0104	0.2641	0.2264
Schistosoma mansoni	glutaminase	0.0311	1	1
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0152	0.4339	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0488	0.1124
Trypanosoma cruzi	DNA polymerase eta, putative	0.0102	0.2562	0.5386
Brugia malayi	P38 map kinase family protein 2	0.0152	0.4339	0.4049
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0488	0.1124
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0152	0.4339	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0104	0.2641	0.5591
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0044	0.0488	0.5
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	0.4339	1
Echinococcus granulosus	dna polymerase eta	0.0102	0.2562	0.5386
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	0.4339	1
Leishmania major	DNA polymerase eta, putative	0.0102	0.2562	0.5386
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0488	0.1124
Schistosoma mansoni	DNA polymerase eta	0.0102	0.2562	0.2181
Leishmania major	DNA polymerase eta, putative	0.0072	0.1478	0.2572
Trypanosoma brucei	DNA polymerase IV, putative	0.0044	0.0488	0.1124
Trypanosoma brucei	DNA polymerase IV, putative	0.0044	0.0488	0.1124
Giardia lamblia	DINP protein human, muc B family	0.0044	0.0488	0.5
Loa Loa (eye worm)	glutaminase 2	0.0311	1	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0102	0.2562	0.5905
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0104	0.2641	0.5591
Echinococcus multilocularis	dna polymerase eta	0.0102	0.2562	0.5386
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0104	0.2641	0.2264
Loa Loa (eye worm)	glutaminase	0.0311	1	1
Trichomonas vaginalis	glutaminase, putative	0.0311	1	1
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0152	0.4339	0.4049
Echinococcus granulosus	mitogen activated protein kinase 14	0.0152	0.4339	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0104	0.2641	0.2264
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0488	0.1124
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0072	0.1478	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0488	0.1124
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	0.4339	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0488	0.1124
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0488	0.1124
Echinococcus granulosus	mitogen activated protein kinase 11	0.0152	0.4339	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0488	0.1124
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0104	0.2641	0.5591
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0044	0.0488	0.5
Trypanosoma brucei	unspecified product	0.0044	0.0488	0.1124
Brugia malayi	ImpB/MucB/SamB family protein	0.0102	0.2562	0.2181
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0104	0.2641	0.2264
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	0.4339	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0488	0.1124
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0104	0.2641	0.5591
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	0.4339	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0072	0.1478	0.2572
Mycobacterium ulcerans	glutaminase	0.0311	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0104	0.2641	0.2264
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0488	0.1124
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	0.4339	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2 nM	Inhibition of human recombinant p38alpha	ChEMBL.	21035336
IC50 (functional)	= 2 nM	Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TNFalpha production	ChEMBL.	21035336

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21035336

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: CHEMBL1289078

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 1271120