TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 499.573 | Formula: C31H30FNO4
H donors: 1 H acceptors: 2 LogP: 6.3 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1)N(c1ccccc1)CC(COc1ccccc1C(=O)CCc1ccc(cc1)F)O
InChi: 1S/C31H30FNO4/c1-36-28-11-7-10-26(20-28)33(25-8-3-2-4-9-25)21-27(34)22-37-31-13-6-5-12-29(31)30(35)19-16-23-14-17-24(32)18-15-23/h2-15,17-18,20,27,34H,16,19,21-22H2,1H3
InChiKey: RKNLRUWNYNYVBY-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
Loa Loa (eye worm)	calcium channel	0.0085	0.0134	0.0134
Toxoplasma gondii	transporter, cation channel family protein	0.0018	0.0001	0.0146
Brugia malayi	Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog	0.0085	0.0134	0.0134
Loa Loa (eye worm)	DNA topoisomerase III	0.004	0.0045	0.0045
Toxoplasma gondii	calcium-dependent protein kinase CDPK3	0.003	0.0024	0.5433
Treponema pallidum	DNA topoisomerase I (topA)	0.004	0.0045	1
Schistosoma mansoni	prokaryotic DNA topoisomerase	0.004	0.0045	0.0045
Onchocerca volvulus		0.0071	0.0106	1
Echinococcus granulosus	voltage dependent L type calcium channel subunit\|voltage dependent calcium channel	0.0085	0.0134	0.02
Schistosoma mansoni	serine/threonine protein kinase	0.169	0.3311	0.3311
Entamoeba histolytica	protein kinase, putative	0.003	0.0024	0.2299
Trichomonas vaginalis	prokaryotic DNA topoisomerase, putative	0.004	0.0045	0.0045
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.003	0.0024	0.0036
Plasmodium falciparum	calcium-dependent protein kinase 4	0.003	0.0024	0.5433
Trichomonas vaginalis	prokaryotic DNA topoisomerase, putative	0.004	0.0045	0.0045
Trichomonas vaginalis	prokaryotic DNA topoisomerase, putative	0.0023	0.001	0.001
Schistosoma mansoni	protein kinase	0.003	0.0024	0.0024
Echinococcus granulosus	DNA topoisomerase 3 alpha	0.004	0.0045	0.0067
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type 1	0.003	0.0024	0.0036
Plasmodium vivax	DNA topoisomerase 3, putative	0.004	0.0045	1
Echinococcus multilocularis	serine:threonine protein kinase MARK2	0.169	0.3311	0.4956
Trypanosoma cruzi	DNA topoisomerase IA, putative	0.004	0.0045	0.4236
Brugia malayi	DNA topoisomerase III beta-1	0.0071	0.0106	0.0106
Toxoplasma gondii	calcium-dependent protein kinase CDPK2B	0.003	0.0024	0.5433
Schistosoma mansoni	serine/threonine protein kinase	0.003	0.0024	0.0024
Echinococcus multilocularis	sodium channel protein	0.0036	0.0037	0.0055
Echinococcus multilocularis	voltage dependent L type calcium channel subunit	0.0085	0.0134	0.02
Echinococcus granulosus	maternal embryonic leucine zipper kinase	0.3393	0.6681	1
Trypanosoma brucei	DNA topoisomerase IA, putative	0.004	0.0045	0.4236
Entamoeba histolytica	DNA topoisomerase III, putative	0.004	0.0045	0.4236
Echinococcus multilocularis	calcium activated potassium channel	0.1693	0.3315	0.4962
Plasmodium falciparum	calcium-dependent protein kinase 2	0.003	0.0024	0.5433
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.003	0.0024	0.0036
Plasmodium falciparum	DNA topoisomerase 3, putative	0.004	0.0045	1
Echinococcus multilocularis	serine:threonine protein kinase MARK2	0.169	0.3311	0.4956
Schistosoma mansoni	serine/threonine protein kinase	0.169	0.3311	0.3311
Trypanosoma cruzi	DNA topoisomerase III, putative	0.004	0.0045	0.4236
Entamoeba histolytica	DNA topoisomerase III, putative	0.0071	0.0106	1
Plasmodium falciparum	calcium-dependent protein kinase 5	0.003	0.0024	0.5433
Trypanosoma cruzi	DNA topoisomerase III, putative	0.004	0.0045	0.4236
Brugia malayi	Calcium/calmodulin-dependent protein kinase type II alpha chain	0.003	0.0024	0.0024
Loa Loa (eye worm)	hypothetical protein	0.003	0.0024	0.0024
Mycobacterium leprae	Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) (	0.004	0.0045	0.5
Echinococcus multilocularis	voltage dependent calcium channel type d subunit	0.0085	0.0134	0.02
Echinococcus granulosus	voltage dependent calcium channel type d subunit\|voltage dependent calcium channel\|voltage dependent L type calcium channel subu	0.0085	0.0134	0.02
Plasmodium vivax	calcium-dependent protein kinase 1, putative	0.003	0.0024	0.5433
Entamoeba histolytica	protein kinase, putative	0.003	0.0024	0.2299
Schistosoma mansoni	voltage-gated cation channel	0.0085	0.0134	0.0134
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.003	0.0024	0.0036
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.004	0.0045	1
Echinococcus multilocularis	hypothetical protein	0.1677	0.3285	0.4917
Trypanosoma brucei	calcium/calmodulin-dependent protein kinase, putative	0.003	0.0024	0.2299
Toxoplasma gondii	DNA topoisomerase family protein	0.004	0.0045	1
Trichomonas vaginalis	CAMK family protein kinase	0.003	0.0024	0.0024
Schistosoma mansoni	prokaryotic DNA topoisomerase	0.0071	0.0106	0.0106
Echinococcus granulosus	voltage dependent calcium channel	0.0018	0.0001	0.0001
Trypanosoma cruzi	DNA topoisomerase III, putative	0.0071	0.0106	1
Brugia malayi	Kinase associated domain 1 family protein	0.1677	0.3285	0.3285
Giardia lamblia	DNA topoisomerase III	0.004	0.0045	0.4236
Schistosoma mansoni	serine/threonine protein kinase	0.169	0.3311	0.3311
Plasmodium falciparum	calcium-dependent protein kinase 1	0.003	0.0024	0.5433
Leishmania major	DNA topoisomerase III, putative	0.0071	0.0106	1
Trypanosoma cruzi	Voltage-dependent calcium channel subunit, putative	0.0052	0.0068	0.6403
Mycobacterium ulcerans	DNA topoisomerase I	0.004	0.0045	1
Trichomonas vaginalis	CAMK family protein kinase	0.3393	0.6681	0.6681
Schistosoma mansoni	high voltage-activated calcium channel Cav1	0.0085	0.0134	0.0134
Schistosoma mansoni	high voltage-activated calcium channel Cav2A	0.0085	0.0134	0.0134
Schistosoma mansoni	hypothetical protein	0.1677	0.3285	0.3285
Echinococcus granulosus	serine:threonine protein kinase MARK2	0.169	0.3311	0.4956
Leishmania major	DNA topoisomerase III, putative	0.004	0.0045	0.4236
Plasmodium vivax	calcium-dependent protein kinase, putative	0.003	0.0024	0.5433
Leishmania major	DNA topoisomerase 1A	0.004	0.0045	0.4236
Plasmodium vivax	calcium-dependent protein kinase 4, putative	0.003	0.0024	0.5433
Echinococcus multilocularis	voltage dependent L type calcium channel subunit	0.0085	0.0134	0.02
Schistosoma mansoni	serine/threonine protein kinase	0.169	0.3311	0.3311
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0036	0.0037	0.0055
Echinococcus multilocularis	DNA topoisomerase 3 beta 1	0.0071	0.0106	0.0158
Trypanosoma brucei	DNA topoisomerase III, putative	0.004	0.0045	0.4236
Plasmodium vivax	calcium-dependent protein kinase 3, putative	0.003	0.0024	0.5433
Trypanosoma cruzi	DNA topoisomerase IA, putative	0.004	0.0045	0.4236
Echinococcus granulosus	voltage dependent calcium channel type d subunit\|voltage dependent calcium channel alpha 1	0.0085	0.0134	0.02
Schistosoma mansoni	protein kinase	0.003	0.0024	0.0024
Echinococcus granulosus	serine:threonine protein kinase MARK2	0.169	0.3311	0.4956
Schistosoma mansoni	protein kinase	0.003	0.0024	0.0024
Loa Loa (eye worm)	hypothetical protein	0.1677	0.3285	0.3285
Echinococcus granulosus	voltage dependent calcium channel	0.0085	0.0134	0.02
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.003	0.0024	0.0036
Leishmania major	protein kinase, putative	0.003	0.0024	0.2299
Toxoplasma gondii	calcium-dependent protein kinase CDPK2A	0.003	0.0024	0.5433
Loa Loa (eye worm)	voltage-dependent calcium channel	0.0018	0.0001	0.0001
Giardia lamblia	DNA topoisomerase III	0.0071	0.0106	1
Echinococcus multilocularis	maternal embryonic leucine zipper kinase	0.3393	0.6681	1
Wolbachia endosymbiont of Brugia malayi	topoisomerase IA, TopA	0.004	0.0045	1
Echinococcus multilocularis	voltage dependent calcium channel type d subunit	0.0085	0.0134	0.02
Trypanosoma brucei	Voltage-dependent calcium channel subunit, putative	0.0052	0.0068	0.6403
Chlamydia trachomatis	DNA topoisomerase I	0.004	0.0045	1
Brugia malayi	Cam kinase protein 1	0.003	0.0024	0.0024
Schistosoma mansoni	hypothetical protein	0.1677	0.3285	0.3285
Echinococcus granulosus	DNA topoisomerase 3 beta 1	0.0071	0.0106	0.0158
Loa Loa (eye worm)	CAMK/CAMK2 protein kinase	0.003	0.0024	0.0024
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.003	0.0024	0.0036
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.003	0.0024	0.0036
Loa Loa (eye worm)	calcium/calmodulin-dependent protein kinase ID	0.003	0.0024	0.0024
Trypanosoma brucei	DNA topoisomerase III, putative	0.0071	0.0106	1
Echinococcus multilocularis	voltage dependent calcium channel	0.0085	0.0134	0.02
Plasmodium falciparum	calcium-dependent protein kinase 3	0.003	0.0024	0.5433
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.003	0.0024	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Echinococcus granulosus	calcium activated potassium channel	0.1693	0.3315	0.4962
Echinococcus multilocularis	rho GTPase activating protein 20	0.004	0.0045	0.0067
Loa Loa (eye worm)	DNA topoisomerase III beta-1	0.0071	0.0106	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0134	0.0134
Brugia malayi	DNA topoisomerase III	0.004	0.0045	0.0045
Echinococcus multilocularis	voltage dependent calcium channel	0.0085	0.0134	0.02
Schistosoma mansoni	serine/threonine protein kinase	0.169	0.3311	0.3311
Trichomonas vaginalis	CAMK family protein kinase	0.3393	0.6681	0.6681

Activities

No activities found for this compound.

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: CHEMBL1963356

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 1614084