TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 433.46 | Formula: C23H23N5O4
H donors: 1 H acceptors: 3 LogP: 4.37 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(OC)cc(c1)Oc1ncccc1c1[nH]nc(n1)N(c1cccc(c1)OC)C
InChi: 1S/C23H23N5O4/c1-28(15-7-5-8-16(11-15)29-2)23-25-21(26-27-23)20-9-6-10-24-22(20)32-19-13-17(30-3)12-18(14-19)31-4/h5-14H,1-4H3,(H,25,26,27)
InChiKey: JPDFMLSTKRASDO-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
Trichomonas vaginalis	conserved hypothetical protein	0.0818	1	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0204	0.2215	0.2215
Schistosoma mansoni	tubulin subunit beta	0.003	0	0.5
Brugia malayi	Tubulin beta-1 chain	0.003	0	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.003	0	0.5
Schistosoma mansoni	tubulin subunit beta	0.003	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0818	1	1
Schistosoma mansoni	tubulin subunit beta	0.003	0	0.5
Leishmania major	beta tubulin	0.003	0	0.5
Toxoplasma gondii	beta tubulin	0.003	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0204	0.2215	0.2215
Echinococcus granulosus	beta tubulin	0.003	0	0.5
Leishmania major	beta tubulin	0.003	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0204	0.2215	0.2215
Trichomonas vaginalis	modulator of drug activity B, putative	0.0204	0.2215	0.2215
Trichomonas vaginalis	conserved hypothetical protein	0.0818	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.003	0	0.5
Toxoplasma gondii	beta-tubulin, putative	0.003	0	0.5
Leishmania major	beta tubulin	0.003	0	0.5
Trichomonas vaginalis	modulator of drug activity B, putative	0.0204	0.2215	0.2215
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0204	0.2215	0.2215
Leishmania major	beta tubulin	0.003	0	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.003	0	0.5
Echinococcus granulosus	beta tubulin	0.003	0	0.5
Loa Loa (eye worm)	tubulin beta-1 chain	0.003	0	0.5
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.003	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0818	1	1
Leishmania major	beta tubulin	0.003	0	0.5
Leishmania major	beta tubulin	0.003	0	0.5
Trichomonas vaginalis	modulator of drug activity B, putative	0.0204	0.2215	0.2215
Trichomonas vaginalis	modulator of drug activity B, putative	0.0204	0.2215	0.2215
Trichomonas vaginalis	modulator of drug activity B, putative	0.0204	0.2215	0.2215
Trichomonas vaginalis	FMN-dependent NADH-azoreductase, putative	0.0204	0.2215	0.2215
Echinococcus multilocularis	tubulin subunit beta	0.003	0	0.5
Trichomonas vaginalis	modulator of drug activity B, putative	0.0204	0.2215	0.2215
Trichomonas vaginalis	conserved hypothetical protein	0.0614	0.7407	0.7407
Trichomonas vaginalis	conserved hypothetical protein	0.0204	0.2215	0.2215
Leishmania major	beta tubulin	0.003	0	0.5
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0818	1	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0204	0.2215	0.2215
Loa Loa (eye worm)	BEN-1 protein	0.003	0	0.5
Echinococcus granulosus	tubulin subunit beta	0.003	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0204	0.2215	0.2215
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0818	1	1
Leishmania major	beta tubulin	0.003	0	0.5
Leishmania major	beta tubulin	0.003	0	0.5
Trichomonas vaginalis	modulator of drug activity B, putative	0.0204	0.2215	0.2215
Trichomonas vaginalis	modulator of drug activity B, putative	0.0204	0.2215	0.2215
Brugia malayi	beta-tubulin, identical	0.003	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0818	1	1
Trypanosoma brucei	beta tubulin	0.003	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0204	0.2215	0.2215
Leishmania major	beta tubulin	0.003	0	0.5
Entamoeba histolytica	modulator of drug activity B homolog, putative	0.0204	0.2215	1
Echinococcus granulosus	tubulin beta 4A class IVa	0.003	0	0.5
Schistosoma mansoni	tubulin subunit beta	0.003	0	0.5
Loa Loa (eye worm)	beta-tubulin	0.003	0	0.5
Leishmania major	beta tubulin	0.003	0	0.5
Trypanosoma cruzi	beta tubulin, putative	0.003	0	0.5
Trichomonas vaginalis	modulator of drug activity B, putative	0.0204	0.2215	0.2215
Leishmania major	beta tubulin	0.003	0	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.003	0	0.5
Trypanosoma brucei	beta tubulin	0.003	0	0.5
Schistosoma mansoni	tubulin subunit beta	0.003	0	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.003	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0818	1	1
Loa Loa (eye worm)	BEN-1 protein	0.003	0	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.003	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0204	0.2215	0.2215
Entamoeba histolytica	iron-sulfur flavoprotein, putative	0.0204	0.2215	1
Leishmania major	beta tubulin	0.003	0	0.5
Plasmodium falciparum	tubulin beta chain	0.003	0	0.5
Echinococcus multilocularis	beta tubulin	0.003	0	0.5
Trichomonas vaginalis	modulator of drug activity B, putative	0.0204	0.2215	0.2215
Echinococcus multilocularis	tubulin beta 1 chain	0.003	0	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.003	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0818	1	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0204	0.2215	0.2215
Toxoplasma gondii	beta-1 tubulin, putative	0.003	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0818	1	1
Plasmodium vivax	tubulin beta chain, putative	0.003	0	0.5
Leishmania major	beta tubulin	0.003	0	0.5
Trichomonas vaginalis	modulator of drug activity B, putative	0.0204	0.2215	0.2215
Loa Loa (eye worm)	tubulin beta-4 chain	0.003	0	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.003	0	0.5
Giardia lamblia	NADPH oxidoreductase, putative	0.0818	1	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.003	0	0.5
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0818	1	1
Schistosoma mansoni	tubulin subunit beta	0.003	0	0.5
Trichomonas vaginalis	modulator of drug activity B, putative	0.0204	0.2215	0.2215
Leishmania major	beta tubulin	0.003	0	0.5
Trichomonas vaginalis	modulator of drug activity B, putative	0.0204	0.2215	0.2215
Trichomonas vaginalis	conserved hypothetical protein	0.0818	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0204	0.2215	0.2215
Trichomonas vaginalis	modulator of drug activity B, putative	0.0204	0.2215	0.2215
Leishmania major	beta tubulin	0.003	0	0.5
Loa Loa (eye worm)	tubulin beta chain	0.003	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0204	0.2215	0.2215
Echinococcus granulosus	Tubulin beta 2C chain	0.003	0	0.5
Trichomonas vaginalis	modulator of drug activity B, putative	0.0204	0.2215	0.2215
Trichomonas vaginalis	modulator of drug activity B, putative	0.0204	0.2215	0.2215
Entamoeba histolytica	hypothetical protein	0.0204	0.2215	1
Trichomonas vaginalis	conserved hypothetical protein	0.0818	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0204	0.2215	0.2215
Echinococcus multilocularis	beta tubulin	0.003	0	0.5
Giardia lamblia	NADPH oxidoreductase, putative	0.0818	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0818	1	1
Trypanosoma brucei	beta tubulin	0.003	0	0.5
Trypanosoma brucei	beta tubulin	0.003	0	0.5
Leishmania major	beta tubulin	0.003	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0818	1	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0204	0.2215	0.2215
Echinococcus granulosus	tubulin beta 1 chain	0.003	0	0.5
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0204	0.2215	0.2215
Echinococcus multilocularis	Tubulin beta 2C chain	0.003	0	0.5
Leishmania major	beta tubulin	0.003	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0818	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	0	Cell cycle arrest in A431 cells by accumulation at G2/M phase cell	ChEMBL.	16198562
Inhibition (functional)	0	Cell cycle arrest in A431 cells by accumulation at G2/M phase cell at 0.1uM	ChEMBL.	16198562
Inhibition (binding)	= 5 %	Inhibition of tubulin polymerization in bovine brain at 3.33 uM	ChEMBL.	16198562
Inhibition (binding)	= 5 %	Inhibition of tubulin polymerization in bovine brain at 3.33 uM	ChEMBL.	16198562

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

1 literature reference was collected for this gene.

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Detailed information for compound 346267