TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 399.391 | Formula: C21H19F2N3O3
H donors: 0 H acceptors: 1 LogP: 2.84 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2c(cc1OC)CCn1c2cc(nc1=O)N(c1c(F)cccc1F)C
InChi: 1S/C21H19F2N3O3/c1-25(20-14(22)5-4-6-15(20)23)19-11-16-13-10-18(29-3)17(28-2)9-12(13)7-8-26(16)21(27)24-19/h4-6,9-11H,7-8H2,1-3H3
InChiKey: YAEJRJRXURPIRH-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

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
Trypanosoma brucei	thymidine kinase	0.0511	0.9224	1
Brugia malayi	Hr1 repeat family protein	0.0035	0.018	0.028
Echinococcus multilocularis	NADH ubiquinone oxidoreductase 42 kDa subunit	0.0069	0.083	0.0662
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.072	0.055
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0141	0.2197	0.2054
Mycobacterium ulcerans	thymidylate kinase	0.0219	0.3664	0.5
Echinococcus granulosus	thymidine kinase	0.0552	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0035	0.018	0.0016
Echinococcus multilocularis	thymidine kinase	0.0552	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0141	0.2197	0.3189
Schistosoma mansoni	serine/threonine protein kinase	0.006	0.0651	0.0479
Wolbachia endosymbiont of Brugia malayi	thymidylate kinase	0.0219	0.3664	0.5
Entamoeba histolytica	Thymidylate kinase, putative	0.0219	0.3664	0.3853
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0141	0.2197	0.3423
Entamoeba histolytica	deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein	0.0069	0.083	0.0719
Loa Loa (eye worm)	deoxynucleoside kinase	0.0069	0.083	0.1205
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.072	0.055
Trypanosoma brucei	thymidylate kinase, putative	0.0219	0.3664	0.3853
Entamoeba histolytica	hypothetical protein	0.0069	0.083	0.0719
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0388	0.689	1
Brugia malayi	Deoxynucleoside kinase family protein	0.0069	0.083	0.1294
Schistosoma mansoni	hypothetical protein	0.0052	0.0493	0.0319
Entamoeba histolytica	hypothetical protein	0.0069	0.083	0.0719
Entamoeba histolytica	hypothetical protein	0.0069	0.083	0.0719
Trichomonas vaginalis	thymidine kinase, putative	0.0511	0.9224	1
Trichomonas vaginalis	conserved hypothetical protein	0.0069	0.083	0.0734
Trypanosoma cruzi	thymidine kinase, putative	0.0511	0.9224	1
Echinococcus granulosus	thymidylate kinase	0.0219	0.3664	0.3548
Leishmania major	thymidylate kinase-like protein	0.0219	0.3664	0.312
Echinococcus multilocularis	transfer RNA-Ile	0.0552	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0035	0.018	0.0016
Echinococcus multilocularis	protein kinase c iota type	0.0398	0.707	0.7017
Giardia lamblia	Thymidine kinase	0.0511	0.9224	1
Entamoeba histolytica	deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein	0.0069	0.083	0.0719
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0035	0.018	0.0261
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0141	0.2197	0.2054
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0035	0.018	0.0261
Giardia lamblia	Deoxynucleoside kinase	0.0444	0.7955	0.8489
Mycobacterium tuberculosis	Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK)	0.0219	0.3664	0.5
Plasmodium vivax	thymidylate kinase, putative	0.0219	0.3664	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.072	0.055
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0141	0.2197	0.2054
Echinococcus granulosus	Protein kinase C brain isozyme	0.006	0.0651	0.0479
Trichomonas vaginalis	AGC family protein kinase	0.0035	0.018	0.0016
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0035	0.018	0.0261
Schistosoma mansoni	hypothetical protein	0.0125	0.1897	0.1749
Schistosoma mansoni	thymidylate kinase	0.0219	0.3664	0.3548
Loa Loa (eye worm)	RNA binding protein	0.0063	0.072	0.1045
Trichomonas vaginalis	conserved hypothetical protein	0.0069	0.083	0.0734
Trichomonas vaginalis	conserved hypothetical protein	0.0069	0.083	0.0734
Entamoeba histolytica	deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein	0.0069	0.083	0.0719
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.006	0.0651	0.0944
Chlamydia trachomatis	thymidylate kinase	0.0219	0.3664	0.5
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0035	0.018	0.0261
Echinococcus granulosus	protein kinase c iota type	0.0398	0.707	0.7017
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0136	0.2089	0.1944
Schistosoma mansoni	serine/threonine protein kinase	0.006	0.0651	0.0479
Trichomonas vaginalis	thymidine kinase, putative	0.0511	0.9224	1
Trypanosoma cruzi	thymidylate kinase, putative	0.0219	0.3664	0.312
Schistosoma mansoni	atypical protein kinase C	0.0423	0.7542	0.7497
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0141	0.2197	0.2054
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.006	0.0651	0.0479
Onchocerca volvulus	Putative thymidylate kinase	0.0219	0.3664	1
Trichomonas vaginalis	conserved hypothetical protein	0.0069	0.083	0.0734
Schistosoma mansoni	thymidine kinase	0.0552	1	1
Trypanosoma cruzi	thymidylate kinase, putative	0.0219	0.3664	0.312
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0125	0.1897	0.1749
Echinococcus multilocularis	thymidine kinase	0.0552	1	1
Trichomonas vaginalis	thymidylate kinase, putative	0.0219	0.3664	0.3863
Brugia malayi	RNA binding protein	0.0063	0.072	0.1122
Trichomonas vaginalis	AGC family protein kinase	0.0035	0.018	0.0016
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0035	0.018	0.0261
Mycobacterium leprae	probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK)	0.0219	0.3664	0.5
Treponema pallidum	thymidylate kinase (tmk)	0.0219	0.3664	0.5
Entamoeba histolytica	hypothetical protein	0.0069	0.083	0.0719
Schistosoma mansoni	thymidylate kinase	0.0219	0.3664	0.3548
Trichomonas vaginalis	AGC family protein kinase	0.0035	0.018	0.0016
Brugia malayi	Protein kinase domain containing protein	0.0035	0.018	0.028
Trichomonas vaginalis	AGC family protein kinase	0.0035	0.018	0.0016
Plasmodium falciparum	thymidylate kinase	0.0219	0.3664	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0035	0.018	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0035	0.018	0.0261
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0125	0.1897	0.1749
Echinococcus granulosus	tar DNA binding protein	0.0063	0.072	0.055
Entamoeba histolytica	hypothetical protein	0.0069	0.083	0.0719
Schistosoma mansoni	NADH-ubiquinone oxidoreductase	0.0069	0.083	0.0662
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0141	0.2197	0.2054
Entamoeba histolytica	hypothetical protein	0.0069	0.083	0.0719
Leishmania major	thymidine kinase, putative	0.0511	0.9224	1
Trichomonas vaginalis	conserved hypothetical protein	0.0069	0.083	0.0734
Entamoeba histolytica	hypothetical protein	0.0069	0.083	0.0719
Brugia malayi	Protein kinase domain containing protein	0.0035	0.018	0.028
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0141	0.2197	0.2054
Brugia malayi	protein kinase C II.	0.006	0.0651	0.1014
Schistosoma mansoni	thyroid hormone receptor	0.0136	0.2089	0.1944
Brugia malayi	protein kinase C3,putative	0.0364	0.6419	1
Echinococcus multilocularis	protein kinase c epsilon type	0.006	0.0651	0.0479
Loa Loa (eye worm)	thymidylate kinase	0.0219	0.3664	0.5318
Echinococcus granulosus	protein kinase c epsilon type	0.006	0.0651	0.0479
Toxoplasma gondii	thymidylate kinase	0.0219	0.3664	1
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.072	0.1045
Brugia malayi	TAR-binding protein	0.0063	0.072	0.1122
Schistosoma mansoni	thyroid hormone receptor	0.0136	0.2089	0.1944
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0035	0.018	0.0261
Entamoeba histolytica	thymidine kinase, putative	0.0511	0.9224	1
Entamoeba histolytica	hypothetical protein	0.0069	0.083	0.0719
Giardia lamblia	CDC8	0.0219	0.3664	0.3376
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0035	0.018	0.0261
Entamoeba histolytica	deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein	0.0069	0.083	0.0719
Trichomonas vaginalis	thymidine kinase, putative	0.0511	0.9224	1
Trypanosoma brucei	thymidylate kinase, putative	0.0219	0.3664	0.3853
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.072	0.055
Entamoeba histolytica	hypothetical protein	0.0069	0.083	0.0719
Trichomonas vaginalis	thymidylate kinase, putative	0.0219	0.3664	0.3863
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.072	0.055
Trichomonas vaginalis	AGC family protein kinase	0.0035	0.018	0.0016
Trichomonas vaginalis	AGC family protein kinase	0.0035	0.018	0.0016
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0141	0.2197	0.2054
Trichomonas vaginalis	AGC family protein kinase	0.0035	0.018	0.0016
Schistosoma mansoni	serine/threonine protein kinase	0.006	0.0651	0.0479
Schistosoma mansoni	hypothetical protein	0.0219	0.3664	0.3548
Echinococcus granulosus	NADH ubiquinone oxidoreductase 42 kDa subunit	0.0069	0.083	0.0662
Echinococcus granulosus	Thymidine kinase 2 mitochondrial	0.0552	1	1
Trypanosoma cruzi	thymidine kinase, putative	0.0511	0.9224	1
Echinococcus multilocularis	thymidylate kinase	0.0219	0.3664	0.3548
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.072	0.055
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.072	0.1045
Brugia malayi	p70 ribosomal S6 kinase beta	0.0035	0.018	0.028
Trichomonas vaginalis	AGC family protein kinase	0.0035	0.018	0.0016
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.072	0.1122
Brugia malayi	Protein kinase domain containing protein	0.0035	0.018	0.028
Brugia malayi	thymidylate kinase	0.0219	0.3664	0.5709

Activities

Activity type	Activity value	Assay description	Source	Reference
Antihypertensive activity (functional)	= 10 mg kg-1	Evaluated for antihypertensive activity in hypertensive(SH) cat	ChEMBL.	6492077
Delta blood pressure (functional)	= 0 mmHg	Difference in systolic blood pressure of SH rats observed prior to the first application and 2 hr after the fifth application at the oral dose of 25 mg/kg was expressed as Delta BP	ChEMBL.	6492077
Delta blood pressure (functional)	= 0 mmHg	Delta BP refers to difference in systolic blood pressure of SH rats	ChEMBL.	6492077
ED25 (functional)	= 0.03 mg kg-1	Dose estimated to produce a fall in mean blood pressure of anesthetized cat at 10 min after administration	ChEMBL.	6492077
ED25 (functional)	= 6 mg kg-1	Dose estimated to produce 25 mm Hg fall in mean systemic blood pressure of anesthetized cat at 10 min after administration	ChEMBL.	6492077

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: CHEMBL430542

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 48012