TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 507.507 | Formula: C28H26FNO7
H donors: 2 H acceptors: 2 LogP: 3.7 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)NCc1ccc(cc1)F
InChi: 1S/C28H26FNO7/c1-33-22-7-15(8-23(34-2)27(22)31)24-17-9-20-21(37-13-36-20)10-18(17)26(19-12-35-28(32)25(19)24)30-11-14-3-5-16(29)6-4-14/h3-10,19,24-26,30-31H,11-13H2,1-2H3/t19-,24+,25-,26+/m0/s1
InChiKey: KPTPAZOGVODZMU-QNMIOERPSA-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
Onchocerca volvulus		0.0013	0.006	0.0532
Loa Loa (eye worm)	hypothetical protein	0.0013	0.006	0.006
Onchocerca volvulus		0.0013	0.006	0.0532
Giardia lamblia	Hypothetical protein	0.0119	0.113	0.5
Brugia malayi	eukaryotic translation initiation factor 4E-1	0.0119	0.113	0.113
Brugia malayi	Cytochrome P450 family protein	0.0014	0.0075	0.0075
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0013	0.006	0.006
Onchocerca volvulus		0.0013	0.006	0.0532
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0013	0.006	0.006
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0013	0.006	0.006
Echinococcus granulosus	glycine receptor subunit beta	0.0013	0.006	0.006
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0013	0.006	0.006
Loa Loa (eye worm)	eukaryotic translation initiation factor 4E type 3	0.0119	0.113	0.113
Toxoplasma gondii	eukaryotic initiation factor-4E, putative	0.0997	1	1
Entamoeba histolytica	translation initiation factor 4e, putative	0.0119	0.113	0.113
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-4	0.0119	0.113	0.1063
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0013	0.006	0.006
Schistosoma mansoni	eukaryotic translation initiation factor 4e	0.0997	1	1
Plasmodium falciparum	eukaryotic translation initiation factor 4E	0.0119	0.113	0.5
Brugia malayi	Cation transporter family protein	0.0013	0.006	0.006
Schistosoma mansoni	nAChR subunit	0.0013	0.006	0.006
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0013	0.006	0.006
Trypanosoma brucei	Eukaryotic translation initiation factor 4E-4	0.0119	0.113	0.1063
Loa Loa (eye worm)	hypothetical protein	0.0013	0.006	0.006
Plasmodium falciparum	eukaryotic translation initiation factor 4E, putative	0.0119	0.113	0.5
Schistosoma mansoni	nAChR subunit	0.0013	0.006	0.006
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-1	0.0997	1	1
Entamoeba histolytica	hypothetical protein	0.0119	0.113	0.113
Loa Loa (eye worm)	hypothetical protein	0.0013	0.006	0.006
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.0119	0.113	0.113
Loa Loa (eye worm)	hypothetical protein	0.0013	0.006	0.006
Onchocerca volvulus		0.0013	0.006	0.0532
Loa Loa (eye worm)	hypothetical protein	0.0013	0.006	0.006
Trypanosoma cruzi	eukaryotic translation initiation factor 4E (eIF4E) interacting protein, putative	0.0119	0.113	0.1063
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0013	0.006	0.006
Loa Loa (eye worm)	hypothetical protein	0.0013	0.006	0.006
Loa Loa (eye worm)	hypothetical protein	0.0013	0.006	0.006
Loa Loa (eye worm)	hypothetical protein	0.0013	0.006	0.006
Echinococcus multilocularis	glycine receptor subunit beta	0.0013	0.006	0.006
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0013	0.006	0.006
Loa Loa (eye worm)	hypothetical protein	0.0013	0.006	0.006
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0997	1	1
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0013	0.006	0.006
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0013	0.006	0.006
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E type 5, putative	0.0119	0.113	0.1063
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0013	0.006	0.006
Loa Loa (eye worm)	hypothetical protein	0.0013	0.006	0.006
Entamoeba histolytica	eukaryotic initiation factor 4E, putative	0.0119	0.113	0.113
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0013	0.006	0.006
Giardia lamblia	Hypothetical protein	0.0119	0.113	0.5
Echinococcus multilocularis	glycine receptor subunit beta	0.0013	0.006	0.006
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-3	0.0119	0.113	0.1063
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0013	0.006	0.006
Trypanosoma brucei	Eukaryotic translation initiation factor 4E-2	0.0119	0.113	0.1063
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0013	0.006	0.006
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0997	1	1
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0013	0.006	0.006
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0013	0.006	0.006
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.0997	1	1
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0013	0.006	0.006
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0013	0.006	0.006
Schistosoma mansoni	nAChR subunit	0.0013	0.006	0.006
Echinococcus granulosus	glycine receptor subunit beta	0.0013	0.006	0.006
Plasmodium vivax	translation initiation factor 4E, putative	0.0119	0.113	0.5
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.0997	1	1
Brugia malayi	Eukaryotic translation initiation factor 4E type 3, putative	0.0119	0.113	0.113
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0013	0.006	0.006
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0013	0.006	0.006
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0013	0.006	0.006
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.0119	0.113	0.113
Loa Loa (eye worm)	ACC-1 protein	0.0013	0.006	0.006
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0013	0.006	0.006
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0013	0.006	0.006
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0013	0.006	0.006
Entamoeba histolytica	hypothetical protein	0.0119	0.113	0.113
Loa Loa (eye worm)	hypothetical protein	0.0013	0.006	0.006
Loa Loa (eye worm)	hypothetical protein	0.0013	0.006	0.006
Schistosoma mansoni	nAChR subunit	0.0013	0.006	0.006
Leishmania major	eukaryotic translation initiation factor 4e, putative	0.0119	0.113	0.1063
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E type 5, putative	0.0119	0.113	0.1063
Leishmania major	eukaryotic translation initiation factor-like	0.0997	1	1
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0013	0.006	0.006
Loa Loa (eye worm)	hypothetical protein	0.0013	0.006	0.006
Plasmodium vivax	hypothetical protein, conserved	0.0119	0.113	0.5
Echinococcus granulosus	eukaryotic translation initiation factor 4E	0.0997	1	1
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0013	0.006	0.006
Trypanosoma brucei	Eukaryotic translation initiation factor 4E-3	0.0119	0.113	0.1063
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0013	0.006	0.006
Loa Loa (eye worm)	translation initiation factor 4E	0.0997	1	1
Brugia malayi	Cation transporter family protein	0.0013	0.006	0.006
Schistosoma mansoni	nAChR subunit	0.0013	0.006	0.006
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0013	0.006	0.006
Loa Loa (eye worm)	hypothetical protein	0.0013	0.006	0.006
Brugia malayi	excitatory GABA receptor EXP-1A	0.0013	0.006	0.006
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0013	0.006	0.006
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0013	0.006	0.006
Onchocerca volvulus		0.0013	0.006	0.0532
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0013	0.006	0.006
Brugia malayi	Cytochrome P450 family protein	0.0014	0.0075	0.0075
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0013	0.006	0.006
Leishmania major	eukaryotic translation initiation factor, putative	0.0119	0.113	0.1063
Schistosoma mansoni	nAChR subunit	0.0013	0.006	0.006
Trypanosoma brucei	Eukaryotic translation initiation factor 4E-1	0.0997	1	1
Entamoeba histolytica	eukaryotic initiation factor 4E, putative	0.0119	0.113	0.113
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0997	1	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.006	0.006
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0013	0.006	0.006
Loa Loa (eye worm)	hypothetical protein	0.0013	0.006	0.006
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0013	0.006	0.006
Giardia lamblia	Translation elongation factor	0.0119	0.113	0.5
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0997	1	1
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0013	0.006	0.006
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0013	0.006	0.006
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0013	0.006	0.006
Onchocerca volvulus	Putative eukaryotic translation initiation factor 4e	0.0119	0.113	1
Schistosoma mansoni	nAChR subunit	0.0013	0.006	0.006
Echinococcus granulosus	nAChR subunit	0.0013	0.006	0.006
Loa Loa (eye worm)	cytochrome P450 family protein	0.0014	0.0075	0.0075
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-4	0.0119	0.113	0.1063
Loa Loa (eye worm)	hypothetical protein	0.0013	0.006	0.006
Loa Loa (eye worm)	CYP4Cod1	0.0014	0.0075	0.0075
Giardia lamblia	hypothetical protein	0.0119	0.113	0.5
Onchocerca volvulus	Putative nachr subunit	0.0013	0.006	0.0532
Trypanosoma brucei	Eukaryotic translation initiation factor 4E type 5	0.0119	0.113	0.1063
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0013	0.006	0.006
Echinococcus multilocularis	nAChR subunit	0.0013	0.006	0.006
Leishmania major	eukaryotic translation initiation factor-like protein	0.0997	1	1
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0013	0.006	0.006
Loa Loa (eye worm)	eukaryotic translation initiation factor 4E-1	0.0119	0.113	0.113
Echinococcus granulosus	eukaryotic translation initiation factor 4E type	0.0119	0.113	0.113
Leishmania major	hypothetical protein, conserved	0.0119	0.113	0.1063
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0013	0.006	0.006
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0013	0.006	0.006
Loa Loa (eye worm)	cytochrome P450 family protein	0.0014	0.0075	0.0075
Leishmania major	eukaryotic translation initiation factor eIF-4E, putative	0.0997	1	1
Loa Loa (eye worm)	ACC-1 protein	0.0013	0.006	0.006
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0013	0.006	0.006
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.0119	0.113	0.113
Brugia malayi	Cation transporter family protein	0.0013	0.006	0.006
Trypanosoma cruzi	eukaryotic translation initiation factor 4E (eIF4E) interacting protein, putative	0.0119	0.113	0.1063
Echinococcus multilocularis	eukaryotic translation initiation factor 4E	0.0997	1	1
Leishmania major	hypothetical protein, conserved	0.0119	0.113	0.1063
Loa Loa (eye worm)	hypothetical protein	0.0013	0.006	0.006
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-1	0.0997	1	1
Onchocerca volvulus		0.0013	0.006	0.0532
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0013	0.006	0.006
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0014	0.0075	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0013	0.006	0.006
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0013	0.006	0.006
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0013	0.006	0.006
Loa Loa (eye worm)	hypothetical protein	0.001	0.0033	0.0033
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0013	0.006	0.006
Loa Loa (eye worm)	hypothetical protein	0.0013	0.006	0.006
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0013	0.006	0.006
Loa Loa (eye worm)	LGC-31 protein	0.0013	0.006	0.006
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0013	0.006	0.006

Activities

Activity type	Activity value	Assay description	Source	Reference
Complex formation (functional)	= 169 %	% complex formation of cellular protein -DNA complex at a concentration of 10 microM.	ChEMBL.	1662724
Complex formation (binding)	= 169 %	Percentage of intracellular covalent DNA-topoisomerase II complexes formed	ChEMBL.	12014968
Complex formation (binding)	= 169 %	Percentage of intracellular covalent DNA-topoisomerase II complexes formed	ChEMBL.	12014968
ID50 (functional)	> 4 uM	50% reduction in KB cell number after a 3-day incubation.	ChEMBL.	1662724
ID50 (binding)	= 50 uM	Inhibition of human DNA topoisomerase II	ChEMBL.	1662724
ID50 (binding)	= 50 uM	Inhibition of human DNA topoisomerase II	ChEMBL.	1662724
Protein-DNA complex formation (functional)	= 169 %	Compound tested for ability to form a cellular covalent topoisomerase II-DNA complex.	ChEMBL.	8691468
Protein-DNA complex formation (functional)	= 169 %	Compound tested for ability to form a cellular covalent topoisomerase II-DNA complex.	ChEMBL.	8691468

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

No external resources registered for this compound

Bibliographic References

3 literature references were 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 40116