TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 517.571 | Formula: C33H27NO5
H donors: 1 H acceptors: 3 LogP: 6.4 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)/C(=C/c1cn(c2c1cc(OCc1ccccc1)cc2)C(=O)C)/c1ccc(cc1)OCc1ccccc1
InChi: 1S/C33H27NO5/c1-23(35)34-20-27(30-19-29(16-17-32(30)34)39-22-25-10-6-3-7-11-25)18-31(33(36)37)26-12-14-28(15-13-26)38-21-24-8-4-2-5-9-24/h2-20H,21-22H2,1H3,(H,36,37)/b31-18+
InChiKey: KUPNLNMUUSLUSE-FDAWAROLSA-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
Echinococcus multilocularis	protein kinase c iota type	0.0796	0.102	0.1593
Trichomonas vaginalis	AGC family protein kinase	0.0468	0.0039	1
Schistosoma mansoni	P2X receptor subunit	0.2531	0.6202	1
Echinococcus granulosus	protein kinase c epsilon type	0.0827	0.1111	0.174
Trichomonas vaginalis	AGC family protein kinase	0.0468	0.0039	1
Schistosoma mansoni	P2X receptor subunit	0.2531	0.6202	1
Loa Loa (eye worm)	hypothetical protein	0.0953	0.1488	0.1455
Echinococcus granulosus	RNA directed DNA polymerase	0.0953	0.1488	0.2351
Echinococcus multilocularis	p2X purinoceptor 4	0.2531	0.6202	1
Trichomonas vaginalis	AGC family protein kinase	0.0468	0.0039	1
Schistosoma mansoni	serine/threonine protein kinase	0.178	0.3957	0.6357
Echinococcus multilocularis	protein kinase c epsilon type	0.0827	0.1111	0.174
Echinococcus granulosus	Protein kinase C brain isozyme	0.178	0.3957	0.6357
Echinococcus multilocularis	p2X purinoceptor 4	0.2531	0.6202	1
Echinococcus multilocularis	RNA directed DNA polymerase	0.0953	0.1488	0.2351
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0468	0.0039	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0468	0.0039	1
Brugia malayi	protein kinase C II.	0.0827	0.1111	0.4188
Entamoeba histolytica	protein kinase, putative	0.0468	0.0039	0.5
Echinococcus multilocularis	serine threonine protein kinase	0.1451	0.2975	0.4764
Entamoeba histolytica	protein kinase, putative	0.0468	0.0039	0.5
Brugia malayi	Protein kinase c protein 2	0.1325	0.2599	1
Trichomonas vaginalis	AGC family protein kinase	0.0468	0.0039	1
Echinococcus granulosus	protein kinase C gamma type	0.1451	0.2975	0.4764
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0953	0.1488	0.2351
Loa Loa (eye worm)	hypothetical protein	0.3335	0.8603	0.8598
Trichomonas vaginalis	AGC family protein kinase	0.0468	0.0039	1
Toxoplasma gondii	AGC kinase	0.0468	0.0039	0.5
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0996	0.1617	0.1584
Schistosoma mansoni	atypical protein kinase C	0.0796	0.102	0.1593
Schistosoma mansoni	serine/threonine protein kinase	0.0827	0.1111	0.174
Loa Loa (eye worm)	hypothetical protein	0.3664	0.9585	0.9583
Entamoeba histolytica	protein kinase, putative	0.0468	0.0039	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0468	0.0039	1
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.178	0.3957	0.6357
Trichomonas vaginalis	AGC family protein kinase	0.0468	0.0039	1
Schistosoma mansoni	P2X receptor subunit	0.2531	0.6202	1
Trichomonas vaginalis	AGC family protein kinase	0.0468	0.0039	1
Loa Loa (eye worm)	hypothetical protein	0.1282	0.2469	0.244
Echinococcus granulosus	protein kinase c iota type	0.0796	0.102	0.1593
Trichomonas vaginalis	AGC family protein kinase	0.0468	0.0039	1
Onchocerca volvulus		0.3335	0.8603	0.5
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0827	0.1111	0.1076
Entamoeba histolytica	protein kinase, putative	0.0468	0.0039	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.178	0.3957	0.6357
Schistosoma mansoni	P2X receptor subunit	0.2531	0.6202	1
Trichomonas vaginalis	AGC family protein kinase	0.0468	0.0039	1
Echinococcus granulosus	p2X purinoceptor 4	0.2531	0.6202	1
Echinococcus multilocularis	p2X purinoceptor 4	0.2531	0.6202	1
Loa Loa (eye worm)	hypothetical protein	0.3335	0.8603	0.8598
Echinococcus granulosus	p2X purinoceptor 4	0.2531	0.6202	1
Echinococcus granulosus	p2X purinoceptor 4	0.2531	0.6202	1
Loa Loa (eye worm)	hypothetical protein	0.3335	0.8603	0.8598

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.41 uM	Cytotoxicity against human DU145 cells assessed as cell viability after 72 hrs by MTT assay	ChEMBL.	23871443
IC50 (functional)	= 77.7 uM	Cytotoxicity against human LNCAP cells assessed as cell viability after 72 hrs by MTT assay	ChEMBL.	23871443

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	23871443

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: CHEMBL2417646

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1774620