TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 423.397 | Formula: C21H18FN5O4
H donors: 1 H acceptors: 4 LogP: 1.39 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)Cc1onc(n1)c1nc2ccc(cn2c(=O)c1O)N1CCOCC1
InChi: 1S/C21H18FN5O4/c22-14-3-1-13(2-4-14)11-17-24-20(25-31-17)18-19(28)21(29)27-12-15(5-6-16(27)23-18)26-7-9-30-10-8-26/h1-6,12,28H,7-11H2
InChiKey: RFXWTGONAROCHY-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
Human immunodeficiency virus 1	Integrase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma congolense	RNA helicase, putative	Get druggable targets OG5_139608	All targets in OG5_139608
Plasmodium yoelii	integrase-related	Get druggable targets OG5_139608	All targets in OG5_139608
Trypanosoma brucei	RNA helicase, putative	Get druggable targets OG5_139608	All targets in OG5_139608
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_139608	All targets in OG5_139608

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
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0072	0.005	0.0092
Loa Loa (eye worm)	TK/FER protein kinase	0.0072	0.005	0.005
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.0089	0.0423	0.077
Loa Loa (eye worm)	hypothetical protein	0.0072	0.005	0.005
Onchocerca volvulus		0.0072	0.005	0.0062
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0072	0.005	0.0092
Schistosoma mansoni	serine/threonine protein kinase	0.0323	0.5493	1
Entamoeba histolytica	protein kinase, putative	0.0089	0.0421	0.2329
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0089	0.0421	0.0766
Entamoeba histolytica	protein kinase, putative	0.0089	0.0421	0.2329
Brugia malayi	Variant SH3 domain containing protein	0.0089	0.0423	0.0752
Schistosoma mansoni	tyrosine kinase	0.0072	0.005	0.0092
Brugia malayi	Protein kinase domain containing protein	0.0089	0.0421	0.0747
Schistosoma mansoni	tyrosine kinase	0.0072	0.005	0.0092
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0072	0.005	0.0092
Entamoeba histolytica	protein kinase domain containing protein	0.0134	0.1403	0.851
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0421	0.0715
Schistosoma mansoni	tyrosine kinase	0.0072	0.005	0.0092
Onchocerca volvulus		0.0072	0.005	0.0062
Loa Loa (eye worm)	TK/FER protein kinase	0.0072	0.005	0.005
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0165	0.2054	0.3739
Brugia malayi	Protein kinase c protein 2	0.0238	0.3639	0.7245
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0089	0.0421	0.0421
Echinococcus multilocularis	aurora kinase A	0.0134	0.1403	0.2555
Echinococcus granulosus	protein kinase c epsilon type	0.0301	0.5003	0.9109
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0421	0.0715
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0323	0.5493	1
Echinococcus multilocularis	RNA directed DNA polymerase	0.0165	0.2054	0.3739
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0072	0.005	0.0092
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0072	0.005	0.0092
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0107	0.0798	0.1453
Loa Loa (eye worm)	TK protein kinase	0.0072	0.005	0.005
Schistosoma mansoni	serine/threonine protein kinase	0.0089	0.0421	0.0766
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0301	0.5003	0.5003
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0072	0.005	0.0092
Echinococcus granulosus	tyrosine protein kinase shark	0.0072	0.005	0.0092
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0421	0.0715
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0072	0.005	0.0092
Leishmania major	protein kinase, putative	0.0134	0.1403	0.5
Giardia lamblia	Aurora kinase	0.0134	0.1403	0.5
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0089	0.0421	0.0421
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0421	0.0715
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.0134	0.1403	0.851
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0072	0.005	0.0092
Echinococcus multilocularis	serine threonine protein kinase	0.0261	0.4153	0.7561
Schistosoma mansoni	serine/threonine protein kinase	0.0089	0.0421	0.0766
Trichomonas vaginalis	AGC family protein kinase	0.0134	0.1403	1
Echinococcus granulosus	protein kinase c iota type	0.0151	0.176	0.3205
Schistosoma mansoni	atypical protein kinase C	0.0151	0.176	0.3205
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0089	0.0423	0.0423
Loa Loa (eye worm)	AUR protein kinase	0.0134	0.1403	0.1403
Brugia malayi	serine/threonine-protein kinase 6	0.0134	0.1403	0.2731
Brugia malayi	p70 ribosomal S6 kinase beta	0.0089	0.0421	0.0747
Brugia malayi	RhoGAP domain containing protein	0.0089	0.0423	0.0752
Echinococcus granulosus	RNA directed DNA polymerase	0.0165	0.2054	0.3739
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.0134	0.1403	0.5
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0089	0.0423	0.077
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0072	0.005	0.0092
Echinococcus multilocularis	tyrosine protein kinase shark	0.0072	0.005	0.0092
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0072	0.005	0.0092
Schistosoma mansoni	serine/threonine protein kinase	0.0134	0.1403	0.2555
Echinococcus granulosus	c src tyrosine kinase	0.0072	0.005	0.0092
Echinococcus granulosus	raf serine:threonine protein kinase	0.0107	0.0798	0.1453
Echinococcus granulosus	N chimaerin	0.0089	0.0423	0.077
Onchocerca volvulus		0.0072	0.005	0.0062
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0072	0.005	0.0092
Echinococcus granulosus	tyrosine protein kinase Blk	0.0072	0.005	0.0092
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0072	0.005	0.0092
Echinococcus multilocularis	tyrosine kinase	0.0072	0.005	0.0092
Trypanosoma cruzi	aurora B kinase, putative	0.0134	0.1403	0.5
Entamoeba histolytica	protein kinase, putative	0.0089	0.0421	0.2329
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0072	0.005	0.0092
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0072	0.005	0.0092
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0076	0.0126	0.023
Brugia malayi	serine/threonine protein kinase 6	0.0134	0.1403	0.2731
Echinococcus granulosus	Protein kinase C brain isozyme	0.0323	0.5493	1
Loa Loa (eye worm)	hypothetical protein	0.0442	0.807	0.807
Brugia malayi	Protein kinase domain containing protein	0.0089	0.0421	0.0747
Plasmodium falciparum	serine/threonine protein kinase, putative	0.0134	0.1403	0.5
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0089	0.0421	0.0766
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0421	0.0715
Echinococcus multilocularis	c src tyrosine kinase	0.0072	0.005	0.0092
Brugia malayi	serine/threonine kinase 12	0.0134	0.1403	0.2731
Loa Loa (eye worm)	hypothetical protein	0.0504	0.941	0.941
Loa Loa (eye worm)	hypothetical protein	0.0165	0.2054	0.2054
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0072	0.005	0.0092
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0089	0.0421	0.0421
Loa Loa (eye worm)	TK/FER protein kinase	0.0072	0.005	0.005
Trichomonas vaginalis	AGC family protein kinase	0.0134	0.1403	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0072	0.005	0.0092
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0072	0.005	0.0092
Loa Loa (eye worm)	TK/FER protein kinase	0.0072	0.005	0.005
Entamoeba histolytica	protein kinase, putative	0.0089	0.0421	0.2329
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.0134	0.1403	0.851
Schistosoma mansoni	tyrosine kinase	0.0072	0.005	0.0092
Echinococcus granulosus	serine:threonine protein kinase N2	0.0089	0.0421	0.0766
Schistosoma mansoni	serine/threonine protein kinase	0.0301	0.5003	0.9109
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0231	0.3494	0.6361
Schistosoma mansoni	tyrosine kinase	0.0072	0.005	0.0092
Trypanosoma brucei	aurora B kinase	0.0134	0.1403	1
Loa Loa (eye worm)	hypothetical protein	0.0442	0.807	0.807
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0072	0.005	0.0092
Echinococcus granulosus	tyrosine kinase	0.0072	0.005	0.0092
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0072	0.005	0.0092
Entamoeba histolytica	protein kinase , putative	0.0134	0.1403	0.851
Schistosoma mansoni	serine/threonine kinase	0.0089	0.0421	0.0766
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0421	0.0715
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0089	0.0421	0.0766
Schistosoma mansoni	hypothetical protein	0.0125	0.1198	0.218
Echinococcus multilocularis	protein kinase c iota type	0.0151	0.176	0.3205
Loa Loa (eye worm)	hypothetical protein	0.0226	0.3394	0.3394
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0072	0.005	0.0092
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0072	0.005	0.0092
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0421	0.0715
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0072	0.005	0.0092
Loa Loa (eye worm)	AUR protein kinase	0.0134	0.1403	0.1403
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0072	0.005	0.0092
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0089	0.0421	0.0766
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0072	0.005	0.0092
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0089	0.0421	0.0766
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0134	0.1403	0.2555
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0145	0.164	1
Brugia malayi	Protein kinase domain containing protein	0.0089	0.0421	0.0747
Onchocerca volvulus		0.0072	0.005	0.0062
Entamoeba histolytica	protein kinase, putative	0.0134	0.1403	0.851
Loa Loa (eye worm)	hypothetical protein	0.0442	0.807	0.807
Loa Loa (eye worm)	TK/FER protein kinase	0.0072	0.005	0.005
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0072	0.005	0.0092
Onchocerca volvulus		0.0072	0.005	0.0062
Echinococcus granulosus	tyrosine protein kinase Srms	0.0072	0.005	0.0092
Echinococcus multilocularis	N chimaerin	0.0089	0.0423	0.077
Onchocerca volvulus		0.0442	0.807	1
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0421	0.0715
Echinococcus granulosus	tyrosine kinase	0.0072	0.005	0.0092
Entamoeba histolytica	protein kinase, putative	0.0134	0.1403	0.851
Loa Loa (eye worm)	TK/FER protein kinase	0.0072	0.005	0.005
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0072	0.005	0.0092
Echinococcus multilocularis	protein kinase c epsilon type	0.0301	0.5003	0.9109
Echinococcus granulosus	aurora kinase A	0.0134	0.1403	0.2555
Schistosoma mansoni	vav2	0.0089	0.0423	0.077
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0089	0.0421	0.0766
Onchocerca volvulus		0.0072	0.005	0.0062
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0421	0.0715
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0089	0.0421	0.0421
Echinococcus granulosus	serine:threonine protein kinase N2	0.0145	0.164	0.2986
Loa Loa (eye worm)	AUR protein kinase	0.0134	0.1403	0.1403
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0089	0.0421	0.0421
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0134	0.1403	0.2555
Trypanosoma brucei	RNA helicase, putative	0.0125	0.1198	0.7909
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0089	0.0421	0.0766
Schistosoma mansoni	serine/threonine protein kinase	0.0107	0.0798	0.1453
Echinococcus granulosus	protein kinase C gamma type	0.0261	0.4153	0.7561
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0089	0.0421	0.0766
Schistosoma mansoni	serine/threonine protein kinase	0.0089	0.0421	0.0766
Brugia malayi	protein kinase C II.	0.0301	0.5003	1
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0072	0.005	0.0092
Toxoplasma gondii	aurora kinase	0.0134	0.1403	1
Trichomonas vaginalis	AGC family protein kinase	0.0134	0.1403	1
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0089	0.0421	0.0421
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0421	0.0715
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0089	0.0423	0.077
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.0134	0.1403	0.851
Loa Loa (eye worm)	SRC-1	0.0072	0.005	0.005
Schistosoma mansoni	serine/threonine protein kinase	0.0089	0.0421	0.0766
Schistosoma mansoni	tyrosine kinase	0.0072	0.005	0.0092
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0089	0.0423	0.077
Loa Loa (eye worm)	TK/ABL protein kinase	0.0072	0.005	0.005
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0176	0.2299	0.2299
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0072	0.005	0.0092
Echinococcus granulosus	NDR protein kinase	0.0089	0.0421	0.0766
Trichomonas vaginalis	AGC family protein kinase	0.0134	0.1403	1
Schistosoma mansoni	protein kinase	0.0134	0.1403	0.2555
Loa Loa (eye worm)	TK/FER protein kinase	0.0072	0.005	0.005
Loa Loa (eye worm)	TK/FER protein kinase	0.0072	0.005	0.005
Schistosoma mansoni	serine/threonine protein kinase	0.0323	0.5493	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0072	0.005	0.005
Brugia malayi	Hr1 repeat family protein	0.0089	0.0421	0.0747
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0421	0.0715
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0089	0.0421	0.0421
Loa Loa (eye worm)	TK/FER protein kinase	0.0072	0.005	0.005

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 450 nM	Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity	ChEMBL.	20727753

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: CHEMBL1257700

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 1253856