TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 378.423 | Formula: C20H15FN4OS
H donors: 2 H acceptors: 4 LogP: 3.95 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CSc1nccc(n1)c1[nH]c(nc1c1ccc(cc1)F)c1ccc(cc1)O
InChi: 1S/C20H15FN4OS/c1-27-20-22-11-10-16(23-20)18-17(12-2-6-14(21)7-3-12)24-19(25-18)13-4-8-15(26)9-5-13/h2-11,26H,1H3,(H,24,25)
InChiKey: JEZWGJUZMFFAHM-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
Homo sapiens	casein kinase 1, delta	Starlite/ChEMBL	References
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 cruzi	casein kinase, delta isoform, putative	Get druggable targets OG5_126780	All targets in OG5_126780
Loa Loa (eye worm)	CK1/CK1/CK1-D protein kinase	Get druggable targets OG5_126780	All targets in OG5_126780
Plasmodium falciparum	casein kinase 1	Get druggable targets OG5_126780	All targets in OG5_126780
Leishmania mexicana	casein kinase, putative	Get druggable targets OG5_126780	All targets in OG5_126780
Cryptosporidium hominis	casein kinase i	Get druggable targets OG5_126780	All targets in OG5_126780
Onchocerca volvulus		Get druggable targets OG5_126780	All targets in OG5_126780
Echinococcus granulosus	casein kinase I delta	Get druggable targets OG5_126780	All targets in OG5_126780
Plasmodium berghei	casein kinase 1, putative	Get druggable targets OG5_126780	All targets in OG5_126780
Trichomonas vaginalis	CK1 family protein kinase	Get druggable targets OG5_126780	All targets in OG5_126780
Echinococcus multilocularis	casein kinase I alpha	Get druggable targets OG5_126780	All targets in OG5_126780
Echinococcus granulosus	mitogen activated protein kinase 11	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis	casein kinase i	Get druggable targets OG5_126780	All targets in OG5_126780
Brugia malayi	P38 map kinase family protein 2	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis	casein kinase I delta	Get druggable targets OG5_126780	All targets in OG5_126780
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_126780	All targets in OG5_126780
Echinococcus granulosus	casein kinase I alpha	Get druggable targets OG5_126780	All targets in OG5_126780
Trypanosoma brucei gambiense	casein kinase, putative	Get druggable targets OG5_126780	All targets in OG5_126780
Candida albicans	MAP kinase involved in osmoregulation	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma cruzi	casein kinase, putative	Get druggable targets OG5_126780	All targets in OG5_126780
Leishmania mexicana	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania braziliensis	casein kinase, putative	Get druggable targets OG5_126780	All targets in OG5_126780
Echinococcus multilocularis	mitogen activated protein kinase 11	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma cruzi	casein kinase, putative	Get druggable targets OG5_126780	All targets in OG5_126780
Echinococcus multilocularis	casein kinase I delta	Get druggable targets OG5_126780	All targets in OG5_126780
Echinococcus multilocularis	mitogen activated protein kinase 11	Get druggable targets OG5_128610	All targets in OG5_128610
Schistosoma mansoni	protein kinase	Get druggable targets OG5_126780	All targets in OG5_126780
Schistosoma japonicum	ko:K04441 p38 MAP kinase, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma cruzi	casein kinase, putative	Get druggable targets OG5_126780	All targets in OG5_126780
Trypanosoma brucei	casein kinase I, isoform 2	Get druggable targets OG5_126780	All targets in OG5_126780
Trypanosoma congolense	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus granulosus	casein kinase I alpha	Get druggable targets OG5_126780	All targets in OG5_126780
Trypanosoma cruzi	casein kinase, delta isoform, putative	Get druggable targets OG5_126780	All targets in OG5_126780
Plasmodium knowlesi	casein kinase 1, putative	Get druggable targets OG5_126780	All targets in OG5_126780
Echinococcus multilocularis	casein kinase I alpha	Get druggable targets OG5_126780	All targets in OG5_126780
Schistosoma japonicum	Casein kinase I isoform delta, putative	Get druggable targets OG5_126780	All targets in OG5_126780
Trypanosoma cruzi	casein kinase, putative	Get druggable targets OG5_126780	All targets in OG5_126780
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Trichomonas vaginalis	CK1 family protein kinase	Get druggable targets OG5_126780	All targets in OG5_126780
Candida albicans	Casein kinase I: DNA repair, meiosis	Get druggable targets OG5_126780	All targets in OG5_126780
Schistosoma japonicum	ko:K02218 casein kinase 1, putative	Get druggable targets OG5_126780	All targets in OG5_126780
Babesia bovis	casein kinase I, putative	Get druggable targets OG5_126780	All targets in OG5_126780
Leishmania infantum	casein kinase, putative	Get druggable targets OG5_126780	All targets in OG5_126780
Leishmania donovani	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Plasmodium vivax	casein kinase 1, putative	Get druggable targets OG5_126780	All targets in OG5_126780
Trichomonas vaginalis	CK1 family protein kinase	Get druggable targets OG5_126780	All targets in OG5_126780
Loa Loa (eye worm)	CK1/CK1/CK1-A protein kinase	Get druggable targets OG5_126780	All targets in OG5_126780
Trypanosoma congolense	casein kinase I, isoform 2	Get druggable targets OG5_126780	All targets in OG5_126780
Entamoeba histolytica	casein kinase 1, putative	Get druggable targets OG5_126780	All targets in OG5_126780
Echinococcus granulosus	casein kinase I alpha	Get druggable targets OG5_126780	All targets in OG5_126780
Neospora caninum	AFL091Wp, related	Get druggable targets OG5_126780	All targets in OG5_126780
Leishmania donovani	casein kinase, putative	Get druggable targets OG5_126780	All targets in OG5_126780
Leishmania braziliensis	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Candida albicans	Casein kinase I: DNA repair, meiosis	Get druggable targets OG5_126780	All targets in OG5_126780
Leishmania major	casein kinase, putative	Get druggable targets OG5_126780	All targets in OG5_126780
Theileria parva	casein kinase I, putative	Get druggable targets OG5_126780	All targets in OG5_126780
Echinococcus granulosus	casein kinase I delta	Get druggable targets OG5_126780	All targets in OG5_126780
Brugia malayi	casein kinase 1, delta	Get druggable targets OG5_126780	All targets in OG5_126780
Trypanosoma cruzi	casein kinase, putative	Get druggable targets OG5_126780	All targets in OG5_126780
Echinococcus multilocularis	mitogen activated protein kinase 14	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
Brugia malayi	casein kinase I	Get druggable targets OG5_126780	All targets in OG5_126780
Trypanosoma congolense	casein kinase, putative	Get druggable targets OG5_126780	All targets in OG5_126780
Echinococcus multilocularis	mitogen activated protein kinase 14	Get druggable targets OG5_128610	All targets in OG5_128610
Onchocerca volvulus		Get druggable targets OG5_126780	All targets in OG5_126780
Plasmodium yoelii	casein kinase i	Get druggable targets OG5_126780	All targets in OG5_126780
Loa Loa (eye worm)	CK1/CK1/CK1-A protein kinase	Get druggable targets OG5_126780	All targets in OG5_126780
Echinococcus granulosus	mitogen activated protein kinase 14	Get druggable targets OG5_128610	All targets in OG5_128610
Cryptosporidium parvum	casein kinase I	Get druggable targets OG5_126780	All targets in OG5_126780
Schistosoma japonicum	ko:K08959 casein kinase 1, delta, putative	Get druggable targets OG5_126780	All targets in OG5_126780
Giardia lamblia	Kinase, CK1 Casein kinase	Get druggable targets OG5_126780	All targets in OG5_126780
Echinococcus granulosus	casein kinase i	Get druggable targets OG5_126780	All targets in OG5_126780
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Entamoeba histolytica	casein kinase, putative	Get druggable targets OG5_126780	All targets in OG5_126780
Trypanosoma brucei	mitogen-activated protein kinase 3, 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
Candida albicans	MAP kinase involved in osmoregulation	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis	casein kinase I alpha	Get druggable targets OG5_126780	All targets in OG5_126780
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	Get druggable targets OG5_128610	All targets in OG5_128610
Toxoplasma gondii	casein kinase I	Get druggable targets OG5_126780	All targets in OG5_126780
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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0057	0.0093	0.012
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0057	0.0093	0.0093
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0154	0.2938	0.8271
Schistosoma mansoni	tyrosine kinase	0.0094	0.1168	0.2562
Schistosoma mansoni	tyrosine kinase	0.0093	0.1139	0.2495
Onchocerca volvulus		0.0058	0.0108	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0057	0.0093	0.0096
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0057	0.0093	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0093	0.012
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0057	0.0093	0.0096
Brugia malayi	photoreceptor-specific nuclear receptor	0.0057	0.0093	0.012
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0108	0.0163
Schistosoma mansoni	nuclear hormone receptor	0.0057	0.0093	0.0096
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0057	0.0093	0.012
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0154	0.2938	0.2938
Echinococcus multilocularis	tumor protein p63	0.0393	1	1
Brugia malayi	Furin-like cysteine rich region family protein	0.0174	0.3542	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0093	0.012
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0057	0.0093	0.0096
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0093	0.012
Brugia malayi	Steroid receptor seven-up type 2	0.0057	0.0093	0.012
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0057	0.0093	0.012
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0057	0.0093	0.012
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0056	0.0051	0.0051
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0057	0.0093	0.0093
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0093	0.012
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0057	0.0093	0.012
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0154	0.2938	0.2938
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0057	0.0093	0.012
Brugia malayi	nuclear receptor NHR-88	0.0057	0.0093	0.012
Brugia malayi	P38 map kinase family protein 2	0.0154	0.2938	0.8271
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0057	0.0093	0.0042
Schistosoma mansoni	tyrosine kinase	0.0093	0.1139	0.2495
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0057	0.0093	0.0096
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0057	0.0093	0.012
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0147	0.273	0.2692
Echinococcus granulosus	ecdysone induced protein 78C	0.0057	0.0093	0.0042
Echinococcus granulosus	mitogen activated protein kinase 11	0.0154	0.2938	0.2902
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0057	0.0093	0.0096
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0057	0.0093	0.0093
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0154	0.2938	0.2938
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0057	0.0093	0.012
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0093	0.012
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0174	0.3542	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0057	0.0093	0.0096
Brugia malayi	steroid hormone receptor	0.0057	0.0093	0.012
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0057	0.0093	0.012
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0057	0.0093	0.012
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0147	0.273	0.273
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0154	0.2938	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0204	0.4411	1
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0154	0.2938	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0172	0.3474	0.344
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0057	0.0093	0.0096
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0057	0.0093	0.012
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0093	0.012
Echinococcus granulosus	mitogen activated protein kinase 14	0.0154	0.2938	0.2902
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0057	0.0093	0.012
Echinococcus multilocularis	epidermal growth factor receptor	0.0174	0.3542	0.3542
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0093	0.012
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0057	0.0093	0.0042
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0057	0.0093	0.0093
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0142	0.2586	0.2586
Echinococcus granulosus	epidermal growth factor receptor	0.0174	0.3542	0.3508
Schistosoma mansoni	coup transcription factor	0.0057	0.0093	0.0096
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0057	0.0093	0.012
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0057	0.0093	0.012
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0093	0.012
Brugia malayi	ecdysteroid receptor	0.0057	0.0093	0.012
Brugia malayi	Nuclear hormone receptor-like 1	0.0057	0.0093	0.012
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0057	0.0093	0.012
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0094	0.1168	0.1123
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0057	0.0093	0.012
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0057	0.0093	0.012
Schistosoma mansoni	tyrosine kinase	0.0094	0.1168	0.2562
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0057	0.0093	0.0042
Schistosoma mansoni	retinoic acid receptor RXR	0.0172	0.3474	0.7852
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0057	0.0093	0.012
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0154	0.2938	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.0057	0.0093	0.0093
Echinococcus multilocularis	FTZ F1 alpha	0.0057	0.0093	0.0093
Echinococcus multilocularis	insulin receptor	0.0056	0.0051	0.0051
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0057	0.0093	0.0093
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0154	0.2938	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0204	0.4411	1
Schistosoma mansoni	cellular tumor antigen P53	0.0058	0.0108	0.0131
Schistosoma mansoni	hypothetical protein	0.0147	0.273	0.6144
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0057	0.0093	0.012
Loa Loa (eye worm)	steroid hormone receptor	0.0057	0.0093	0.012
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0057	0.0093	0.0093
Schistosoma mansoni	tyrosine kinase	0.0174	0.3542	0.8007
Echinococcus multilocularis	epidermal growth factor receptor	0.0094	0.1168	0.1168
Echinococcus granulosus	epidermal growth factor receptor	0.0094	0.1168	0.1123
Brugia malayi	nuclear hormone receptor	0.0057	0.0093	0.012
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0154	0.2938	0.2938
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0204	0.4411	0.4411
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0057	0.0093	0.0042
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0057	0.0093	0.0096
Schistosoma mansoni	tyrosine kinase	0.0093	0.1139	0.2495
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0057	0.0093	0.012
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0057	0.0093	0.0042
Echinococcus granulosus	FTZ F1 alpha	0.0057	0.0093	0.0042

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 1 10'-4M	Inhibition of JAK1 (unknown origin) by radiometric assay	ChEMBL.	24930833
IC50 (binding)	> 1 10'-4M	Inhibition of JAK2 (unknown origin) by radiometric assay	ChEMBL.	24930833
IC50 (binding)	= 7.83 10'-5M	Inhibition of JAK3 (unknown origin) by radiometric assay	ChEMBL.	24930833
IC50 (binding)	= 5.96 10'-6M	Inhibition of CK1-delta (unknown origin) by radiometric assay	ChEMBL.	24930833
IC50 (binding)	= 9.55 10'-8M	Inhibition of p38alpha MAPK (unknown origin) by radiometric assay	ChEMBL.	24930833

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: CHEMBL3314285

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 919818