TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 303.33 | Formula: C15H11F2N3S
H donors: 1 H acceptors: 2 LogP: 3.69 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CSc1[nH]c(c(n1)c1ccc(cc1)F)c1ccnc(c1)F
InChi: 1S/C15H11F2N3S/c1-21-15-19-13(9-2-4-11(16)5-3-9)14(20-15)10-6-7-18-12(17)8-10/h2-8H,1H3,(H,19,20)
InChiKey: RRTXHGDCNJPJLH-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 11		References
Homo sapiens	mitogen-activated protein kinase 12		References
Homo sapiens	mitogen-activated protein kinase 14		References
Homo sapiens	mitogen-activated protein kinase 13	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma cruzi	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
Echinococcus multilocularis	mitogen activated protein kinase 14	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
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
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
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 granulosus	mitogen activated protein kinase 14	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
Leishmania mexicana	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 congolense	mitogen-activated protein kinase 3, putative	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 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
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	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 %
Trypanosoma brucei	mitogen-activated protein kinase 5	mitogen-activated protein kinase 11	364 aa	361 aa	33.0 %
Trypanosoma brucei	mitogen-activated protein kinase 5	mitogen-activated protein kinase 12	357 aa	362 aa	30.1 %
Trypanosoma brucei	mitogen-activated protein kinase 5	mitogen-activated protein kinase 13	365 aa	366 aa	30.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	ERCC4 domain containing protein	0.016	0.3018	0.3018
Trichomonas vaginalis	esterase, putative	0.0071	0.0942	0.1599
Echinococcus multilocularis	expressed conserved protein	0.0092	0.1434	0.1434
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0071	0.0942	0.2072
Echinococcus granulosus	Niemann Pick C1 protein	0.0098	0.1574	0.1574
Echinococcus multilocularis	geminin	0.0169	0.3238	0.3238
Schistosoma mansoni	hypothetical protein	0.0041	0.022	0.0485
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0457	1	1
Trypanosoma cruzi	DNA repair protein, putative	0.0097	0.1549	0.0671
Trichomonas vaginalis	excision repair cross-complementing 1 ercc1, putative	0.0225	0.4545	1
Schistosoma mansoni	hypothetical protein	0.0041	0.022	0.0485
Trypanosoma cruzi	DNA repair protein, putative	0.0097	0.1549	0.0671
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0042	0.0256	0.0256
Echinococcus granulosus	dna repair endonuclease xpf	0.016	0.3018	0.3018
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0457	1	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0042	0.0256	0.0256
Trichomonas vaginalis	penicillin-binding protein, putative	0.0071	0.0942	0.1599
Schistosoma mansoni	excision repair cross-complementing 1 ercc1	0.0225	0.4545	1
Brugia malayi	Helix-hairpin-helix motif family protein	0.0127	0.2261	0.2261
Schistosoma mansoni	patched 1	0.0042	0.0256	0.0564
Mycobacterium leprae	conserved hypothetical protein	0.0071	0.0942	0.5
Loa Loa (eye worm)	helix-hairpin-helix domain-containing protein family protein	0.0225	0.4545	0.4545
Loa Loa (eye worm)	hypothetical protein	0.0098	0.1574	0.1574
Trichomonas vaginalis	D-aminoacylase, putative	0.0071	0.0942	0.1599
Plasmodium vivax	DNA repair endonuclease, putative	0.016	0.3018	0.5762
Brugia malayi	latrophilin 2 splice variant baaae	0.0068	0.0852	0.0852
Echinococcus granulosus	beta LACTamase domain containing family member	0.0071	0.0942	0.0942
Brugia malayi	beta-lactamase	0.0071	0.0942	0.0942
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1586	0.1586
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0071	0.0942	0.2072
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0457	1	1
Onchocerca volvulus		0.0151	0.2808	1
Echinococcus multilocularis	protein patched	0.0042	0.0256	0.0256
Echinococcus granulosus	geminin	0.0169	0.3238	0.3238
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0479	0.0479
Loa Loa (eye worm)	hypothetical protein	0.0151	0.2808	0.2808
Echinococcus granulosus	Protein patched homolog 1	0.0042	0.0256	0.0256
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0099	0.1586	0.1586
Echinococcus granulosus	mitogen activated protein kinase 14	0.0457	1	1
Mycobacterium ulcerans	lipase LipD	0.0071	0.0942	0.5
Brugia malayi	hypothetical protein	0.0151	0.2808	0.2808
Trypanosoma brucei	DNA repair protein, putative	0.0097	0.1549	0.0671
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0457	1	1
Plasmodium vivax	ERCC1 nucleotide excision repair protein, putative	0.0225	0.4545	1
Entamoeba histolytica	DNA repair endonuclease, putative	0.016	0.3018	0.486
Entamoeba histolytica	DNA excision repair protein, putative	0.0225	0.4545	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0071	0.0942	0.5
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0457	1	1
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0457	1	1
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0942	0.0942
Echinococcus granulosus	mitogen activated protein kinase 11	0.0457	1	1
Mycobacterium leprae	Probable lipase LipE	0.0071	0.0942	0.5
Echinococcus multilocularis	protein dispatched 1	0.0048	0.0396	0.0396
Echinococcus granulosus	sterol regulatory element binding protein	0.0042	0.0256	0.0256
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0456	0.9974	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0071	0.0942	0.1599
Brugia malayi	beta-lactamase family protein	0.0071	0.0942	0.0942
Schistosoma mansoni	DNA repair endonuclease xp-f / mei-9 / rad1	0.016	0.3018	0.664
Mycobacterium ulcerans	hypothetical protein	0.0071	0.0942	0.5
Toxoplasma gondii	ERCC4 domain-containing protein	0.016	0.3018	0.5762
Trichomonas vaginalis	penicillin-binding protein, putative	0.0071	0.0942	0.1599
Schistosoma mansoni	hypothetical protein	0.0041	0.022	0.0485
Brugia malayi	CHE-14 protein	0.0042	0.0256	0.0256
Echinococcus granulosus	DNA excision repair protein ERCC 1	0.0225	0.4545	0.4545
Loa Loa (eye worm)	ERCC4 domain-containing protein	0.016	0.3018	0.3018
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0099	0.1586	0.1586
Brugia malayi	beta-lactamase family protein	0.0071	0.0942	0.0942
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0942	0.0942
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0071	0.0942	0.0942
Schistosoma mansoni	hypothetical protein	0.0041	0.022	0.0485
Loa Loa (eye worm)	beta-lactamase	0.0071	0.0942	0.0942
Trichomonas vaginalis	nuclease Rad1	0.016	0.3018	0.6439
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0457	1	1
Echinococcus granulosus	Niemann Pick C1 protein	0.014	0.2564	0.2564
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0071	0.0942	0.0942
Trichomonas vaginalis	D-aminoacylase, putative	0.0071	0.0942	0.1599
Schistosoma mansoni	hypothetical protein	0.0169	0.3238	0.7125
Echinococcus multilocularis	dna repair endonuclease xpf	0.016	0.3018	0.3018
Echinococcus multilocularis	DNA excision repair protein ERCC 1	0.0225	0.4545	0.4545
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0099	0.1586	0.1586
Echinococcus multilocularis	Niemann Pick C1 protein	0.014	0.2564	0.2564
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0942	0.0942
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0852	0.0852
Echinococcus granulosus	expressed conserved protein	0.0092	0.1434	0.1434
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0071	0.0942	0.0942
Brugia malayi	Niemann-Pick C1 protein precursor	0.0098	0.1574	0.1574
Plasmodium falciparum	ERCC1 nucleotide excision repair protein, putative	0.0225	0.4545	1
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0457	1	1
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0942	0.0942
Echinococcus multilocularis	Niemann Pick C1 protein	0.0098	0.1574	0.1574
Schistosoma mansoni	hypothetical protein	0.0169	0.3238	0.7125
Toxoplasma gondii	DNA repair protein rad10 subfamily protein	0.0225	0.4545	1
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0942	0.0942
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0942	0.0942
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0256	0.0256
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.01	0.1609	0.3541
Mycobacterium ulcerans	beta-lactamase	0.0071	0.0942	0.5
Mycobacterium ulcerans	esterase/lipase LipP	0.0071	0.0942	0.5
Schistosoma mansoni	hypothetical protein	0.0068	0.0852	0.1875
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0457	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.3 uM	Inhibitory activity against induction of IL-1-beta release in PBMCs	ChEMBL.	12852754
IC50 (functional)	= 0.3 uM	Inhibitory activity against induction of IL-1-beta release in PBMCs	ChEMBL.	12852754
IC50 (binding)	= 0.559 uM	Inhibition of p38alpha	ChEMBL.	18578517
IC50 (functional)	= 2.8 uM	Inhibitory activity of the compound against TNF-alpha release in PBM cells	ChEMBL.	12852754
IC50 (functional)	= 2.8 uM	Inhibitory activity of the compound against TNF-alpha release in PBM cells	ChEMBL.	12852754
IC50 (binding)	= 3.8 uM	Inhibitory activity against mitogen-activated protein kinase p38 at 10 e-4 to 10 e-8 M concentration	ChEMBL.	12852754
IC50 (binding)	= 3.8 uM	Inhibitory activity against mitogen-activated protein kinase p38 at 10 e-4 to 10 e-8 M concentration	ChEMBL.	12852754
IC50 (functional)	= 29.9 uM	Inhibition of TNFalpha release in human whole blood	ChEMBL.	18578517

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: CHEMBL111403

Bibliographic References

2 literature references were 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 181567