TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 366.343 | Formula: C20H15FN2O4
H donors: 1 H acceptors: 4 LogP: 1.09 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: CCC1(O)C(=O)OCc2c1cc1c3nc4cccc(c4cc3Cn1c2=O)F
InChi: 1S/C20H15FN2O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9H2,1H3
InChiKey: NHQHKGQJBNBMSV-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	topoisomerase (DNA) I	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania braziliensis	DNA topoisomerase IB, large subunit	Get druggable targets OG5_127702	All targets in OG5_127702
Cryptosporidium hominis	DNA topoisomerase I	Get druggable targets OG5_127702	All targets in OG5_127702
Candida albicans	likely DNA topoisomerase I similar to S. cerevisiae TOP1 (YOL006C)	Get druggable targets OG5_127702	All targets in OG5_127702
Trypanosoma brucei gambiense	DNA topoisomerase IB, large subunit, putative	Get druggable targets OG5_127702	All targets in OG5_127702
Candida albicans	likely DNA topoisomerase I similar to S. cerevisiae TOP1 (YOL006C)	Get druggable targets OG5_127702	All targets in OG5_127702
Echinococcus multilocularis	DNA topoisomerase 1	Get druggable targets OG5_127702	All targets in OG5_127702
Loa Loa (eye worm)	DNA topoisomerase I	Get druggable targets OG5_127702	All targets in OG5_127702
Plasmodium yoelii	Eukaryotic DNA topoisomerase I, DNA binding, putative	Get druggable targets OG5_127702	All targets in OG5_127702
Cryptosporidium parvum	eukaryotic DNA topoisomerase I	Get druggable targets OG5_127702	All targets in OG5_127702
Leishmania donovani	DNA topoisomerase IB, large subunit	Get druggable targets OG5_127702	All targets in OG5_127702
Theileria parva	DNA topoisomerase I, putative	Get druggable targets OG5_127702	All targets in OG5_127702
Trypanosoma brucei	DNA topoisomerase IB, large subunit	Get druggable targets OG5_127702	All targets in OG5_127702
Leishmania mexicana	DNA topoisomerase IB, large subunit	Get druggable targets OG5_127702	All targets in OG5_127702
Plasmodium falciparum	topoisomerase I	Get druggable targets OG5_127702	All targets in OG5_127702
Schistosoma japonicum	IPR011010,DNA breaking-rejoining enzyme, catalytic core,domain-containing	Get druggable targets OG5_127702	All targets in OG5_127702
Toxoplasma gondii	DNA topoisomerase I, putative	Get druggable targets OG5_127702	All targets in OG5_127702
Plasmodium knowlesi	topoisomerase I, putative	Get druggable targets OG5_127702	All targets in OG5_127702
Leishmania infantum	DNA topoisomerase IB, large subunit	Get druggable targets OG5_127702	All targets in OG5_127702
Neospora caninum	hypothetical protein	Get druggable targets OG5_127702	All targets in OG5_127702
Schistosoma mansoni	DNA topoisomerase type I	Get druggable targets OG5_127702	All targets in OG5_127702
Trypanosoma cruzi	DNA topoisomerase IB, large subunit, putative	Get druggable targets OG5_127702	All targets in OG5_127702
Echinococcus granulosus	DNA topoisomerase 1	Get druggable targets OG5_127702	All targets in OG5_127702
Schistosoma mansoni	DNA topoisomerase type I	Get druggable targets OG5_127702	All targets in OG5_127702
Plasmodium vivax	topoisomerase I, putative	Get druggable targets OG5_127702	All targets in OG5_127702
Schistosoma japonicum	ko:K03163 DNA topoisomerase I, putative	Get druggable targets OG5_127702	All targets in OG5_127702
Brugia malayi	DNA topoisomerase I	Get druggable targets OG5_127702	All targets in OG5_127702
Schistosoma mansoni	DNA topoisomerase type I	Get druggable targets OG5_127702	All targets in OG5_127702
Plasmodium berghei	topoisomerase I, putative	Get druggable targets OG5_127702	All targets in OG5_127702
Babesia bovis	DNA topoisomerase	Get druggable targets OG5_127702	All targets in OG5_127702
Leishmania major	DNA topoisomerase IB, large subunit	Get druggable targets OG5_127702	All targets in OG5_127702

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	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0347	0.243
Schistosoma mansoni	cathepsin F (C01 family)	0.0026	0.0347	0.0347
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0347	0.0347
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0347	0.243
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0138	0.5756	0.5756
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0026	0.0347	0.0347
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0026	0.0347	0.0347
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0347	0.243
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0347	0.243
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0347	0.243
Loa Loa (eye worm)	ctsf protein	0.0026	0.0347	0.0347
Echinococcus multilocularis	cathepsin b	0.0138	0.5756	0.5603
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0347	0.243
Onchocerca volvulus		0.0026	0.0347	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0048	0.1429	1
Onchocerca volvulus		0.0026	0.0347	1
Echinococcus multilocularis	DNA topoisomerase 1	0.0226	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0026	0.0347	0.0347
Giardia lamblia	Cathepsin B precursor	0.0048	0.1429	0.5
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0347	0.0347
Onchocerca volvulus		0.0026	0.0347	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0347	0.243
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0026	0.0347	0.243
Onchocerca volvulus		0.0026	0.0347	1
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0347	0.0347
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0347	0.243
Plasmodium falciparum	topoisomerase I	0.0226	1	1
Leishmania major	DNA topoisomerase type IB small subunit	0.0057	0.1841	0.2161
Loa Loa (eye worm)	DNA topoisomerase I	0.0226	1	1
Schistosoma mansoni	DNA topoisomerase type I	0.0226	1	1
Brugia malayi	cathepsin B-like cysteine proteinase	0.0138	0.5756	0.5756
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0347	0.0347
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0138	0.5756	0.7926
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0048	0.1429	0.1967
Trypanosoma brucei	DNA topoisomerase type IB small subunit	0.0057	0.1841	0.2161
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0347	0.243
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0347	0.243
Trypanosoma cruzi	cysteine peptidase, putative	0.0026	0.0347	0.0478
Onchocerca volvulus	Cathepsin L homolog	0.0026	0.0347	1
Echinococcus granulosus	cathepsin b	0.0138	0.5756	0.5756
Trypanosoma brucei	DNA topoisomerase IB, large subunit	0.0169	0.7262	1
Toxoplasma gondii	DNA topoisomerase I, putative	0.0226	1	1
Plasmodium vivax	topoisomerase I, putative	0.0226	1	1
Schistosoma mansoni	DNA topoisomerase type I	0.0169	0.7262	0.7262
Echinococcus granulosus	DNA topoisomerase 1	0.0226	1	1
Echinococcus multilocularis	cathepsin b	0.0138	0.5756	0.5603
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0138	0.5756	0.5756
Loa Loa (eye worm)	fibroinase	0.0026	0.0347	0.0347
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0347	0.243
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0347	0.243
Leishmania major	DNA topoisomerase IB, large subunit	0.0169	0.7262	1
Trypanosoma cruzi	DNA topoisomerase type IB small subunit, putative	0.0057	0.1841	0.2536
Onchocerca volvulus		0.0026	0.0347	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0026	0.0347	0.0347
Loa Loa (eye worm)	cysteine protease	0.0026	0.0347	0.0347
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0138	0.5756	0.5756
Trypanosoma cruzi	cysteine peptidase, putative	0.0026	0.0347	0.0478
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0347	0.243
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0347	0.243
Onchocerca volvulus		0.0026	0.0347	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0347	0.243
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0347	0.243
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0347	0.243
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0347	0.243
Onchocerca volvulus		0.0026	0.0347	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0048	0.1429	0.1564
Toxoplasma gondii	cathepsin B	0.0048	0.1429	0.112
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0048	0.1429	0.1564
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0347	0.243
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0138	0.5756	0.5756
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0347	0.243
Giardia lamblia	Cathepsin B precursor	0.0048	0.1429	0.5
Schistosoma mansoni	DNA topoisomerase type I	0.0169	0.7262	0.7262
Entamoeba histolytica	cysteine proteinase, putative	0.0026	0.0347	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0048	0.1429	0.1429
Schistosoma mansoni	cathepsin F (C01 family)	0.0026	0.0347	0.0347
Trypanosoma cruzi	DNA topoisomerase IB, large subunit, putative	0.0169	0.7262	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0347	0.243
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0347	0.0347
Echinococcus granulosus	cathepsin b	0.0138	0.5756	0.5756
Giardia lamblia	Cathepsin B precursor	0.0048	0.1429	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0026	0.0347	0.243
Entamoeba histolytica	cysteine proteinase, putative	0.0026	0.0347	1
Loa Loa (eye worm)	cathepsin B	0.0048	0.1429	0.1429
Trypanosoma cruzi	cruzipain precursor, putative	0.0026	0.0347	0.0478
Onchocerca volvulus	Cathepsin L homolog	0.0026	0.0347	1
Loa Loa (eye worm)	hypothetical protein	0.0138	0.5756	0.5756
Trypanosoma cruzi	cysteine peptidase, putative	0.0026	0.0347	0.0478
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0347	0.243
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0347	0.0347
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0347	0.0347
Onchocerca volvulus	Cathepsin F homolog	0.0026	0.0347	1
Entamoeba histolytica	cysteine protease, putative	0.0026	0.0347	1
Echinococcus granulosus	cathepsin l1	0.0026	0.0347	0.0347
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0347	0.243
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0026	0.0347	0.0347
Trypanosoma cruzi	cysteine peptidase, putative	0.0026	0.0347	0.0478

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.16 uM	Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells	ChEMBL.	8410981
IC50 (binding)	= 0.16 uM	Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells	ChEMBL.	8410981

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

PubChem: 24878522

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 150017