TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 714.844 | Formula: C41H50N2O9
H donors: 1 H acceptors: 1 LogP: 6.38 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1Oc1ccc(cc1)CC1N(C)CCc2c1cc1OCOc1c2OC)CC1c2cc(OC)c(c(c2CC[N+]1(C)C)OC)OC.[OH-]
InChi: 1S/C41H49N2O8.H2O/c1-42-17-15-28-30(22-37-41(39(28)47-7)50-24-49-37)32(42)19-25-9-12-27(13-10-25)51-35-21-26(11-14-34(35)44-4)20-33-31-23-36(45-5)40(48-8)38(46-6)29(31)16-18-43(33,2)3;/h9-14,21-23,32-33H,15-20,24H2,1-8H3;1H2/q+1;/p-1
InChiKey: SYBJIKDHEBYMRE-UHFFFAOYSA-M

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	ubiquitin carboxyl terminal hydrolase 22	0.0046	0.0137	0.0137
Trypanosoma cruzi	histone deacetylase, putative	0.0708	0.4574	0.4574
Loa Loa (eye worm)	hypothetical protein	0.1517	1	1
Schistosoma mansoni	ubiquitin-specific peptidase 44 (C19 family)	0.0046	0.0137	0.0137
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0046	0.0137	0.0137
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.1517	1	1
Trypanosoma brucei	histone deacetylase 4	0.0708	0.4574	0.4574
Brugia malayi	histone deacetylase 11	0.0497	0.3163	0.3163
Schistosoma mansoni	histone deacetylase hda2	0.0497	0.3163	0.3163
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0046	0.0137	0.0137
Schistosoma mansoni	ubiquitin-specific peptidase 5 (C19 family)	0.0046	0.0137	0.0137
Loa Loa (eye worm)	hypothetical protein	0.0256	0.1548	0.1548
Echinococcus multilocularis	u4:u6.u5 tri snrnp associated protein 2	0.0046	0.0137	0.0137
Schistosoma mansoni	family C19 non-peptidase homologue (C19 family)	0.0046	0.0137	0.0137
Brugia malayi	BRCA1-associated protein 2 containing protein	0.0046	0.0137	0.0137
Plasmodium vivax	histone deacetylase 2, putative	0.0708	0.4574	0.4574
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0379	0.0379
Trypanosoma brucei	Ring finger domain/Zn-finger in ubiquitin-hydrolases and other protein, putative	0.0046	0.0137	0.0137
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0046	0.0137	0.0137
Toxoplasma gondii	histone deacetylase HDAC4	0.0497	0.3163	0.3163
Echinococcus granulosus	histone deacetylase 6	0.0708	0.4574	0.4574
Entamoeba histolytica	hypothetical protein	0.0029	0.002	0.002
Echinococcus granulosus	histone deacetylase 6	0.0754	0.4883	0.4883
Onchocerca volvulus		0.0082	0.0379	0.1198
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 22	0.0046	0.0137	0.0137
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 5	0.0046	0.0137	0.0137
Toxoplasma gondii	histone deacetylase HDAC5	0.0497	0.3163	0.3163
Echinococcus multilocularis	histone deacetylase 7	0.0708	0.4574	0.4574
Trypanosoma cruzi	histone deacetylase, putative	0.0708	0.4574	0.4574
Brugia malayi	Histone deacetylase 1	0.1517	1	1
Trypanosoma cruzi	Ring finger domain/Zn-finger in ubiquitin-hydrolases and other protein, putative	0.0046	0.0137	0.0137
Plasmodium falciparum	ubiquitin carboxyl-terminal hydrolase, putative	0.0046	0.0137	0.0137
Trichomonas vaginalis	histone deacetylase, putative	0.1517	1	1
Loa Loa (eye worm)	histone deacetylase	0.0708	0.4574	0.4574
Entamoeba histolytica	hypothetical protein	0.0029	0.002	0.002
Trichomonas vaginalis	histone deacetylase, putative	0.1517	1	1
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0046	0.0137	0.0137
Loa Loa (eye worm)	histone deacetylase 7A	0.0708	0.4574	0.4574
Loa Loa (eye worm)	ubiquitin carboxyl-terminal hydrolase	0.0046	0.0137	0.0137
Trypanosoma cruzi	Ring finger domain/Zn-finger in ubiquitin-hydrolases and other protein, putative	0.0046	0.0137	0.0137
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0082	0.0379	0.0379
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0046	0.0137	0.0137
Trypanosoma brucei	Zn-finger in ubiquitin-hydrolases and other protein, putative	0.0046	0.0137	0.0137
Trypanosoma brucei	histone deacetylase, putative	0.0708	0.4574	0.4574
Entamoeba histolytica	leucine-rich repeat domain-containing protein	0.0029	0.002	0.002
Leishmania major	histone deacetylase, putative	0.0708	0.4574	0.4574
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0082	0.0379	0.0379
Echinococcus multilocularis	histone deacetylase 1	0.1517	1	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0379	0.0379
Toxoplasma gondii	UBA/TS-N domain-containing protein	0.0046	0.0137	0.0137
Brugia malayi	histone deacetylase 1 (HD1)	0.1517	1	1
Loa Loa (eye worm)	ubiquitin carboxyl-terminal hydrolase	0.0046	0.0137	0.0137
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0046	0.0137	0.0137
Giardia lamblia	Hypothetical protein	0.0046	0.0137	0.0137
Loa Loa (eye worm)	histone deacetylase 11	0.0497	0.3163	0.3163
Brugia malayi	Histone deacetylase family protein	0.0708	0.4574	0.4574
Leishmania major	hypothetical protein, conserved	0.0046	0.0137	0.0137
Entamoeba histolytica	hypothetical protein	0.0029	0.002	0.002
Onchocerca volvulus		0.0082	0.0379	0.1198
Trypanosoma cruzi	Zn-finger in ubiquitin-hydrolases and other protein, putative	0.0046	0.0137	0.0137
Loa Loa (eye worm)	BRCA1-associated protein 2 containing protein	0.0046	0.0137	0.0137
Loa Loa (eye worm)	histone deacetylase 1	0.1517	1	1
Echinococcus multilocularis	histone deacetylase	0.0708	0.4574	0.4574
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0046	0.0137	0.0137
Echinococcus multilocularis	histone deacetylase 6	0.0754	0.4883	0.4883
Toxoplasma gondii	histone deacetylase HDAC2	0.1517	1	1
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0046	0.0137	0.0137
Echinococcus granulosus	histone deacetylase 1	0.1517	1	1
Echinococcus multilocularis	BRCA1 associated protein	0.0046	0.0137	0.0137
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.0046	0.0137	0.0137
Echinococcus granulosus	u4:u6.u5 tri snrnp associated protein 2	0.0046	0.0137	0.0137
Plasmodium vivax	hypothetical protein, conserved	0.0046	0.0137	0.0137
Entamoeba histolytica	histone deacetylase, putative	0.1517	1	1
Onchocerca volvulus	Uncharacterized RING finger protein homolog	0.0046	0.0137	0.0434
Plasmodium vivax	histone deacetylase 1, putative	0.1517	1	1
Schistosoma mansoni	histone deacetylase	0.1517	1	1
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.1517	1	1
Trypanosoma brucei	histone deacetylase 2	0.0497	0.3163	0.3163
Trichomonas vaginalis	histone deacetylase, putative	0.1517	1	1
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0046	0.0137	0.0137
Trypanosoma brucei	histone deacetylase 3	0.0708	0.4574	0.4574
Leishmania major	histone deacetylase, putative	0.1517	1	1
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0341	0.0341
Schistosoma mansoni	histone deacetylase	0.1517	1	1
Leishmania major	hypothetical protein, conserved	0.0046	0.0137	0.0137
Schistosoma mansoni	histone deacetylase 4 5	0.0708	0.4574	0.4574
Plasmodium falciparum	histone deacetylase 1	0.1517	1	1
Echinococcus granulosus	histone deacetylase 6	0.0708	0.4574	0.4574
Plasmodium falciparum	histone deacetylase, putative	0.0708	0.4574	0.4574
Trypanosoma cruzi	histone deacetylase, putative	0.0708	0.4574	0.4574
Trichomonas vaginalis	histone deacetylase, putative	0.1517	1	1
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0046	0.0137	0.0137
Plasmodium falciparum	U4/U6.U5 tri-snRNP-associated protein 2, putative	0.0046	0.0137	0.0137
Echinococcus multilocularis	histone deacetylase 8	0.0497	0.3163	0.3163
Schistosoma mansoni	brca1-associated protein (brap2)	0.0046	0.0137	0.0137
Trypanosoma cruzi	histone deacetylase 1, putative	0.1517	1	1
Leishmania major	histone deacetylase, putative	0.1517	1	1
Loa Loa (eye worm)	histone deacetylase 3	0.1517	1	1
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0046	0.0137	0.0137
Trichomonas vaginalis	histone deacetylase, putative	0.1517	1	1
Leishmania major	histone deacetylase, putative	0.0708	0.4574	0.4574
Onchocerca volvulus		0.0082	0.0379	0.1198
Plasmodium vivax	ubiquitin carboxyl-terminal hydrolase 13, putative	0.0046	0.0137	0.0137
Trichomonas vaginalis	BRCA1-associated protein, putative	0.0046	0.0137	0.0137
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase 5, putative	0.0046	0.0137	0.0137
Brugia malayi	Histone deacetylase family protein	0.0708	0.4574	0.4574
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.1517	1	1
Loa Loa (eye worm)	ubiquitin carboxyl-terminal hydrolase	0.0046	0.0137	0.0137
Schistosoma mansoni	brca1-associated protein (brap2)	0.0046	0.0137	0.0137
Echinococcus granulosus	histone deacetylase 8	0.0497	0.3163	0.3163
Echinococcus multilocularis	histone deacetylase 6	0.0708	0.4574	0.4574
Onchocerca volvulus	Histone deacetylase 10 homolog	0.0497	0.3163	1
Plasmodium falciparum	histone deacetylase 2	0.0708	0.4574	0.4574
Plasmodium vivax	U4/U6.U5 tri-snRNP-associated protein 2, putative	0.0046	0.0137	0.0137
Trichomonas vaginalis	brca1-associated protein, putative	0.0046	0.0137	0.0137
Trichomonas vaginalis	histone deacetylase, putative	0.1517	1	1
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0046	0.0137	0.0137
Toxoplasma gondii	histone deacetylase HDAC1	0.0708	0.4574	0.4574
Toxoplasma gondii	histone deacetylase HDAC3	0.1517	1	1
Echinococcus granulosus	histone deacetylase	0.0708	0.4574	0.4574
Trypanosoma cruzi	histone deacetylase, putative	0.0497	0.3163	0.3163
Giardia lamblia	Histone deacetylase	0.1517	1	1
Entamoeba histolytica	protein kinase, putative	0.0029	0.002	0.002
Echinococcus granulosus	histone deacetylase 7	0.0708	0.4574	0.4574
Echinococcus multilocularis	histone deacetylase 3	0.1517	1	1
Schistosoma mansoni	histone deacetylase 1 2 3	0.0497	0.3163	0.3163
Echinococcus multilocularis	histone deacetylase 6	0.0708	0.4574	0.4574
Echinococcus granulosus	histone deacetylase 3	0.1517	1	1
Plasmodium vivax	histone deacetylase, putative	0.0497	0.3163	0.3163
Plasmodium vivax	histone deacetylase, putative	0.0708	0.4574	0.4574
Trypanosoma cruzi	histone deacetylase 1, putative	0.1517	1	1
Schistosoma mansoni	histone deacetylase 4 5	0.0708	0.4574	0.4574
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0046	0.0137	0.0137
Loa Loa (eye worm)	hypothetical protein	0.0497	0.3163	0.3163
Loa Loa (eye worm)	ubiquitin specific peptidase 39	0.0046	0.0137	0.0137
Toxoplasma gondii	ubiquitin specific protease 39 isoform 2, putative	0.0046	0.0137	0.0137
Trypanosoma brucei	histone deacetylase 1	0.1517	1	1
Brugia malayi	Cation transporter family protein	0.0082	0.0379	0.0379
Plasmodium falciparum	ubiquitin carboxyl-terminal hydrolase 13, putative	0.0046	0.0137	0.0137
Echinococcus granulosus	BRCA1 associated protein	0.0046	0.0137	0.0137
Schistosoma mansoni	histone deacetylase hda2	0.0754	0.4883	0.4883
Trypanosoma cruzi	histone deacetylase, putative	0.0497	0.3163	0.3163
Loa Loa (eye worm)	hypothetical protein	0.021	0.1239	0.1239
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 14	0.0046	0.0137	0.0137
Toxoplasma gondii	Zn-finger in ubiquitin-hydrolases domain-containing protein	0.0046	0.0137	0.0137

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.45	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.015	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1991879

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 1673310