TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 430.81 | Formula: C21H14ClF3N4O
H donors: 2 H acceptors: 2 LogP: 5.3 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)Nc1ccc(cc1)n1ncc2c1cccc2Cl
InChi: 1S/C21H14ClF3N4O/c22-18-2-1-3-19-17(18)12-26-29(19)16-10-8-15(9-11-16)28-20(30)27-14-6-4-13(5-7-14)21(23,24)25/h1-12H,(H2,27,28,30)
InChiKey: RBFFOCQADRXLQH-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0126	0.0256	0.019
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0126	0.0256	0.019
Schistosoma mansoni	serine/threonine protein kinase	0.0265	0.0777	0.0777
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0227	0.0634	0.0634
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0432	0.1401	0.1343
Echinococcus granulosus	homeodomain interacting protein kinase 3	0.079	0.2741	0.2741
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0126	0.0256	0.019
Trichomonas vaginalis	CMGC family protein kinase	0.0265	0.0777	0.0715
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0068	0.0037	0.0037
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0432	0.1401	0.1343
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0233	0.0657	0.0657
Loa Loa (eye worm)	Csnk2b protein	0.0432	0.1401	0.1401
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.0432	0.1401	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0432	0.1401	0.1343
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0227	0.0634	0.057
Loa Loa (eye worm)	CMGC/DYRK/DYRK2 protein kinase	0.0265	0.0777	0.0777
Schistosoma mansoni	serine/threonine protein kinase	0.0227	0.0634	0.0634
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0432	0.1401	0.1343
Giardia lamblia	Kinase, CMGC GSK	0.0081	0.0088	0.0021
Entamoeba histolytica	protein kinase domain containing protein	0.0227	0.0634	0.057
Toxoplasma gondii	cell-cycle-associated protein kinase DYRK2, putative	0.0265	0.0777	0.0777
Loa Loa (eye worm)	casein kinase II	0.0126	0.0256	0.0256
Trypanosoma cruzi	Casein kinase II subunit beta, putative	0.0432	0.1401	0.1343
Echinococcus granulosus	cyclin dependent kinase 5	0.0076	0.0067	0.0067
Echinococcus granulosus	cyclin dependent kinase 1	0.0076	0.0067	0.0067
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0233	0.0657	0.0657
Entamoeba histolytica	protein kinase, putative	0.0081	0.0088	0.0021
Giardia lamblia	Kinase, CMGC CK2	0.273	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0432	0.1401	0.1343
Loa Loa (eye worm)	hypothetical protein	0.02	0.0533	0.0533
Trichomonas vaginalis	protein kinase ck2-beta, putative	0.0126	0.0256	0.019
Trichomonas vaginalis	protein kinase ck2-beta, putative	0.0126	0.0256	0.019
Schistosoma mansoni	voltage-gated potassium channel	0.0068	0.0037	0.0037
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0432	0.1401	0.1343
Brugia malayi	Serine/threonine-protein kinase Pim-3	0.0209	0.0564	0.0564
Leishmania major	protein kinase ck2 regulatory subunit, putative	0.0432	0.1401	0.1401
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0076	0.0067	0.0067
Trichomonas vaginalis	CMGC family protein kinase	0.0265	0.0777	0.0715
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0227	0.0634	0.0634
Echinococcus multilocularis	dual specificity	0.0265	0.0777	0.0777
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0432	0.1401	0.1343
Schistosoma mansoni	voltage-gated potassium channel	0.0255	0.0737	0.0737
Trypanosoma brucei	Casein kinase II	0.273	1	1
Echinococcus multilocularis	casein kinase ii subunit beta	0.0432	0.1401	0.1401
Plasmodium vivax	casein kinase II beta chain, putative	0.0432	0.1401	0.1343
Trichomonas vaginalis	CMGC family protein kinase	0.273	1	1
Loa Loa (eye worm)	CMGC/DYRK/HIPK protein kinase	0.079	0.2741	0.2741
Trichomonas vaginalis	CMGC family protein kinase	0.0265	0.0777	0.0715
Trypanosoma cruzi	casein kinase II, putative	0.273	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0081	0.0088	0.0021
Entamoeba histolytica	protein kinase, putative	0.0265	0.0777	0.0715
Echinococcus multilocularis	cyclin dependent kinase	0.0076	0.0067	0.0067
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0076	0.0067	0.0067
Giardia lamblia	Casein kinase II beta chain	0.0126	0.0256	0.019
Trichomonas vaginalis	CMGC family protein kinase	0.273	1	1
Echinococcus granulosus	protein kinase shaggy	0.0081	0.0088	0.0088
Echinococcus multilocularis	cyclin dependent kinase 1	0.0076	0.0067	0.0067
Entamoeba histolytica	hypothetical protein	0.0227	0.0634	0.057
Entamoeba histolytica	protein kinase domain containing protein	0.273	1	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0068	0.0037	0.0037
Echinococcus granulosus	proto oncogene serine:threonine protein kinase	0.0209	0.0564	0.0564
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0126	0.0256	0.019
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.0432	0.1401	1
Brugia malayi	Homeodomain interacting protein kinase protein 1	0.079	0.2741	0.2741
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0081	0.0088	0.0088
Brugia malayi	Protein kinase domain containing protein	0.0227	0.0634	0.0634
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0432	0.1401	0.1343
Leishmania major	casein kinase II, putative	0.273	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0126	0.0256	0.019
Trichomonas vaginalis	CMGC family protein kinase	0.273	1	1
Brugia malayi	casein kinase II, putaitve	0.0126	0.0256	0.0256
Echinococcus multilocularis	casein kinase ii subunit alpha	0.273	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0126	0.0256	0.019
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0081	0.0088	0.0088
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0081	0.0088	0.0088
Trichomonas vaginalis	CMGC family protein kinase	0.0265	0.0777	0.0715
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0081	0.0088	0.0088
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0126	0.0256	0.019
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0037	0.0037
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0068	0.0037	0.0037
Toxoplasma gondii	ck2 beta subunit	0.0432	0.1401	0.1401
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0432	0.1401	0.1343
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0233	0.0657	0.0657
Echinococcus granulosus	cyclin dependent kinase	0.0076	0.0067	0.0067
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0432	0.1401	0.1343
Schistosoma mansoni	serine/threonine protein kinase	0.0076	0.0067	0.0067
Schistosoma mansoni	serine/threonine protein kinase	0.079	0.2741	0.2741
Brugia malayi	intracellular kinase	0.0081	0.0088	0.0088
Echinococcus granulosus	dual specificity	0.0265	0.0777	0.0777
Onchocerca volvulus	Serine\/threonine protein kinase homolog	0.0209	0.0564	0.3624
Schistosoma mansoni	casein kinase II beta subunit	0.0432	0.1401	0.1401
Echinococcus multilocularis	dual specificity	0.0265	0.0777	0.0777
Echinococcus multilocularis	voltage gated potassium channel	0.0068	0.0037	0.0037
Plasmodium falciparum	casein kinase 2, alpha subunit	0.273	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0265	0.0777	0.0715
Loa Loa (eye worm)	CMGC/CK2 protein kinase	0.273	1	1
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0233	0.0657	0.0657
Echinococcus granulosus	voltage gated potassium channel	0.0068	0.0037	0.0037
Echinococcus multilocularis	cyclin dependent kinase 5	0.0076	0.0067	0.0067
Schistosoma mansoni	serine/threonine protein kinase	0.0076	0.0067	0.0067
Loa Loa (eye worm)	hypothetical protein	0.02	0.0533	0.0533
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0432	0.1401	0.1343
Entamoeba histolytica	protein kinase domain containing protein	0.0081	0.0088	0.0021
Brugia malayi	Protein kinase domain containing protein	0.0076	0.0067	0.0067
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0076	0.0067	0.0067
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0126	0.0256	0.019
Leishmania major	protein kinase, putative,dual-specificity protein kinase, putative	0.0265	0.0777	0.0777
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.0209	0.0564	0.0564
Echinococcus granulosus	dual specificity	0.0265	0.0777	0.0777
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0126	0.0256	0.019
Plasmodium vivax	unspecified product	0.273	1	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0218	0.0599	0.0536
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0126	0.0256	0.019
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0076	0.0067	0.0067
Plasmodium falciparum	protein kinase 5	0.0076	0.0067	0.0067
Echinococcus multilocularis	proto oncogene serine:threonine protein kinase	0.0209	0.0564	0.0564
Trypanosoma cruzi	dual specificity tyrosine-phosphorylation-regulated kinase 2, putative	0.0265	0.0777	0.0715
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0081	0.0088	0.0088
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0126	0.0256	0.019
Plasmodium falciparum	casein kinase II beta chain	0.0432	0.1401	0.1401
Trichomonas vaginalis	CMGC family protein kinase	0.273	1	1
Entamoeba histolytica	protein kinase domain containing protein	0.079	0.2741	0.2692
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0081	0.0088	0.0021
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0432	0.1401	0.1343
Brugia malayi	Protein kinase domain containing protein	0.0209	0.0564	0.0564
Trichomonas vaginalis	CMGC family protein kinase	0.0081	0.0088	0.0021
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0432	0.1401	0.1343
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.0209	0.0564	0.0564
Echinococcus multilocularis	homeodomain interacting protein kinase 3	0.079	0.2741	0.2741
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0126	0.0256	0.019
Schistosoma mansoni	voltage-gated potassium channel	0.0255	0.0737	0.0737
Trichomonas vaginalis	CMGC family protein kinase	0.273	1	1
Echinococcus multilocularis	dual specificity	0.0227	0.0634	0.0634
Giardia lamblia	Kinase, CMGC DYRK	0.0265	0.0777	0.0715
Echinococcus granulosus	dual specificity	0.0227	0.0634	0.0634
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0076	0.0067	0.0067
Brugia malayi	Csnk2b protein	0.0432	0.1401	0.1401
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0432	0.1401	0.1343
Echinococcus granulosus	dual specificity	0.0265	0.0777	0.0777
Trypanosoma brucei	dual specificity tyrosine-phosphorylation-regulated kinase 2, putative	0.0265	0.0777	0.0715
Echinococcus multilocularis	protein kinase shaggy	0.0081	0.0088	0.0088
Trichomonas vaginalis	CMGC family protein kinase	0.273	1	1
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0081	0.0088	0.0021
Giardia lamblia	Casein kinase II beta chain	0.0432	0.1401	0.1343
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0432	0.1401	0.1343
Toxoplasma gondii	CMGC kinase, CK2 family	0.273	1	1
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0076	0.0067	0.0067
Plasmodium falciparum	glycogen synthase kinase 3	0.0081	0.0088	0.0088
Plasmodium vivax	casein kinase II beta chain, putative	0.0432	0.1401	0.1343
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0126	0.0256	0.019
Echinococcus granulosus	casein kinase ii subunit beta	0.0432	0.1401	0.1401
Echinococcus multilocularis	death associated protein kinase 1	0.0941	0.3305	0.3305
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0081	0.0088	0.0088
Plasmodium falciparum	casein kinase II beta chain	0.0432	0.1401	0.1401
Loa Loa (eye worm)	hypothetical protein	0.0203	0.0542	0.0542
Entamoeba histolytica	protein kinase, putative	0.0227	0.0634	0.057
Brugia malayi	cell division control protein 2 homolog	0.0076	0.0067	0.0067
Trichomonas vaginalis	CMGC family protein kinase	0.273	1	1
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0076	0.0067	0.0067
Trypanosoma brucei	Casein kinase II subunit beta, putative	0.0432	0.1401	0.1343
Giardia lamblia	Kinase, CMGC GSK	0.0081	0.0088	0.0021
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0081	0.0088	0.0088
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0126	0.0256	0.019
Plasmodium vivax	casein kinase 2, alpha subunit, putative	0.273	1	1
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0227	0.0634	0.057
Entamoeba histolytica	casein kinase, putative	0.273	1	1
Echinococcus multilocularis	cyclin dependent kinase 1	0.0076	0.0067	0.0067
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0432	0.1401	0.1343
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0432	0.1401	0.1343
Brugia malayi	Dual-specificity tyrosine-phosphorylation regulated kinase 2	0.0265	0.0777	0.0777
Echinococcus multilocularis	dual specificity	0.0265	0.0777	0.0777
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0126	0.0256	0.019
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0432	0.1401	0.1343
Schistosoma mansoni	voltage-gated potassium channel	0.0068	0.0037	0.0037
Echinococcus granulosus	casein kinase ii subunit alpha	0.273	1	1
Toxoplasma gondii	casein kinase ii regulatory subunit protein	0.0432	0.1401	0.1401
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0218	0.0599	0.0536
Entamoeba histolytica	protein kinase domain containing protein	0.0081	0.0088	0.0021
Schistosoma mansoni	serine/threonine protein kinase	0.0209	0.0564	0.0564
Trichomonas vaginalis	CMGC family protein kinase	0.0265	0.0777	0.0715
Entamoeba histolytica	protein kinase domain containing protein	0.0265	0.0777	0.0715
Entamoeba histolytica	protein kinase, putative	0.0227	0.0634	0.057
Schistosoma mansoni	protein kinase	0.273	1	1
Trypanosoma cruzi	Casein kinase II subunit beta, putative	0.0432	0.1401	0.1343
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0227	0.0634	0.057
Trypanosoma brucei	protein kinase, putative	0.0081	0.0088	0.0021
Echinococcus granulosus	death associated protein kinase 1	0.0677	0.2318	0.2318

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 2.7 uM	Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay	ChEMBL.	23454017

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	23454017

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: CHEMBL2349268

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1756427