TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 806.079 | Formula: C41H79N3O12
H donors: 7 H acceptors: 6 LogP: 1.99 Rotable bonds: 12
Rule of 5 violations (Lipinski): 3
SMILES: NCCCCN[C@H]1[C@H](C)C[C@@](C)(O)[C@H](OC2OC(C)CC(C2O)N(C)C)[C@@H](C)[C@H](OC2OC(C)C(C(C2)(C)OC)O)[C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]1C)O)(C)O)CC)C
InChi: 1S/C41H79N3O12/c1-14-29-41(10,50)34(46)24(4)31(43-18-16-15-17-42)22(2)20-39(8,49)36(56-38-32(45)28(44(11)12)19-23(3)52-38)25(5)33(26(6)37(48)54-29)55-30-21-40(9,51-13)35(47)27(7)53-30/h22-36,38,43,45-47,49-50H,14-21,42H2,1-13H3/t22-,23?,24+,25+,26-,27?,28?,29-,30?,31+,32?,33+,34-,35?,36-,38?,39-,40?,41-/m1/s1
InChiKey: TXLAYVPSLBRSIA-CJKJFVQXSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Entamoeba histolytica	bromodomain-containing protein	0.0095	0.0306	1
Onchocerca volvulus		0.0139	0.0521	0.2977
Trypanosoma brucei	hypothetical protein, conserved	0.0139	0.0521	1
Schistosoma mansoni	hypothetical protein	0.039	0.175	0.175
Schistosoma mansoni	CREB-binding protein 1 (SmCBP1)	0.0113	0.0395	0.0395
Loa Loa (eye worm)	brahma associated protein	0.039	0.175	0.175
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0095	0.0306	0.1751
Trichomonas vaginalis	bromodomain containing protein, putative	0.0095	0.0306	0.1751
Echinococcus multilocularis	bromodomain containing 2	0.0211	0.0873	0.0873
Entamoeba histolytica	bromodomain-containing protein	0.0095	0.0306	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0139	0.0521	1
Schistosoma mansoni	TRABID protein (C64 family)	0.0139	0.0521	0.0521
Trichomonas vaginalis	conserved hypothetical protein	0.0116	0.0409	0.2338
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.039	0.175	0.175
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0131	0.0486	0.2775
Onchocerca volvulus		0.0095	0.0306	0.1751
Leishmania major	hypothetical protein, conserved	0.0139	0.0521	1
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0139	0.0521	0.0521
Echinococcus granulosus	CREB binding protein	0.0113	0.0395	0.0395
Trichomonas vaginalis	conserved hypothetical protein	0.039	0.175	1
Loa Loa (eye worm)	bromodomain containing protein	0.0095	0.0306	0.0306
Echinococcus multilocularis	Bromodomain containing protein	0.0095	0.0306	0.0306
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.039	0.175	1
Brugia malayi	hypothetical protein	0.0079	0.023	0.023
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0095	0.0306	0.1751
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0095	0.0306	0.1751
Leishmania major	hypothetical protein, conserved	0.0139	0.0521	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.0139	0.0521	1
Leishmania major	hypothetical protein, conserved	0.0139	0.0521	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.039	0.175	0.175
Giardia lamblia	Kinase, putative	0.0095	0.0306	1
Echinococcus multilocularis	ring and YY1 binding protein	0.0139	0.0521	0.0521
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0095	0.0306	0.1751
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0139	0.0521	1
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0139	0.0521	0.0521
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0095	0.0306	0.1751
Toxoplasma gondii	ran binding protein	0.0139	0.0521	0.2977
Trichomonas vaginalis	conserved hypothetical protein	0.0131	0.0486	0.2775
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0521	0.0521
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0095	0.0306	0.1751
Echinococcus multilocularis	SWI:SNF matrix associated	0.039	0.175	0.175
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.039	0.175	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0095	0.0306	0.1751
Echinococcus granulosus	Zinc finger RanBP2 type	0.0139	0.0521	0.0521
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0521	0.0521
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0139	0.0521	0.0521
Schistosoma mansoni	hypothetical protein	0.0139	0.0521	0.0521
Echinococcus granulosus	bromodomain containing 2	0.0211	0.0873	0.0873
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0095	0.0306	0.1751
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.0139	0.0521	0.2977
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0521	0.0521
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0095	0.0306	0.1751
Schistosoma mansoni	hypothetical protein	0.039	0.175	0.175
Brugia malayi	brahma associated protein 60 kDa	0.039	0.175	0.175
Loa Loa (eye worm)	hypothetical protein	0.0047	0.007	0.007
Echinococcus multilocularis	zinc finger protein Ran binding	0.0139	0.0521	0.0521
Entamoeba histolytica	bromodomain-containing protein	0.0095	0.0306	1
Loa Loa (eye worm)	hypothetical protein	0.0211	0.0873	0.0873
Trichomonas vaginalis	bromodomain containing protein, putative	0.0131	0.0486	0.2775
Toxoplasma gondii	bromodomain-containing protein	0.0095	0.0306	0.1751
Trypanosoma brucei	hypothetical protein, conserved	0.0139	0.0521	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0139	0.0521	0.0521
Loa Loa (eye worm)	CBP-B	0.0083	0.0247	0.0247
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0211	0.0873	0.4989
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0095	0.0306	0.1751
Leishmania major	hypothetical protein, conserved	0.0139	0.0521	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0095	0.0306	0.1751
Schistosoma mansoni	CREB-binding protein 2	0.0113	0.0395	0.0395
Schistosoma mansoni	fusion	0.0139	0.0521	0.0521
Onchocerca volvulus		0.0139	0.0521	0.2977
Echinococcus multilocularis	CREB binding protein	0.0082	0.0243	0.0243
Schistosoma mansoni	RNA binding protein	0.0139	0.0521	0.0521
Brugia malayi	YY1-associated factor 2	0.0139	0.0521	0.0521
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0095	0.0306	0.1751
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0211	0.0873	0.4989
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0095	0.0306	0.1751
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0095	0.0306	0.1751
Trichomonas vaginalis	conserved hypothetical protein	0.0095	0.0306	0.1751
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0048	0.0076	0.0437
Plasmodium vivax	hypothetical protein, conserved	0.039	0.175	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.0139	0.0521	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0139	0.0521	1
Schistosoma mansoni	zinc finger protein	0.0139	0.0521	0.0521
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0095	0.0306	0.1751
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0139	0.0521	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0139	0.0521	0.0521
Chlamydia trachomatis	SWIB complex protein	0.039	0.175	1
Onchocerca volvulus		0.0139	0.0521	0.2977
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.039	0.175	1
Echinococcus granulosus	zinc finger protein Ran binding	0.0139	0.0521	0.0521
Trypanosoma cruzi	hypothetical protein, conserved	0.0139	0.0521	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0139	0.0521	0.0521
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0139	0.0521	0.0521
Schistosoma mansoni	hypothetical protein	0.039	0.175	0.175
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0521	0.0521
Echinococcus granulosus	SWI:SNF matrix associated	0.039	0.175	0.175
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0139	0.0521	1
Schistosoma mansoni	enhancer of zeste ezh	0.2075	1	1
Echinococcus granulosus	CREB binding protein	0.0075	0.0209	0.0209
Echinococcus granulosus	ring and YY1 binding protein	0.0139	0.0521	0.0521
Leishmania major	hypothetical protein, conserved	0.0139	0.0521	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.039	0.175	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0131	0.0486	0.2775
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.039	0.175	0.175
Brugia malayi	SWIB/MDM2 domain containing protein	0.039	0.175	0.175
Schistosoma mansoni	brg-1 associated factor	0.039	0.175	0.175
Brugia malayi	TAZ zinc finger family protein	0.0113	0.0395	0.0395
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0521	0.0521
Echinococcus multilocularis	SWI:SNF matrix associated	0.039	0.175	0.175
Trichomonas vaginalis	histone acetyltransferase gcn5, putative	0.0095	0.0306	0.1751
Trichomonas vaginalis	bromodomain-containing protein 4, brd4, putative	0.0095	0.0306	0.1751
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0095	0.0306	0.1751
Echinococcus multilocularis	histone lysine N methyltransferase E(z)	0.2075	1	1
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.039	0.175	1
Loa Loa (eye worm)	SET domain-containing protein	0.2075	1	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0139	0.0521	1
Chlamydia trachomatis	DNA topoisomerase I	0.039	0.175	1
Plasmodium vivax	SET domain containing protein	0.0048	0.0076	0.0437
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0095	0.0306	0.1751
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0095	0.0306	0.1751
Brugia malayi	brahma associated protein 60 kDa	0.039	0.175	0.175
Trypanosoma cruzi	hypothetical protein, conserved	0.0139	0.0521	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0095	0.0306	0.1751
Onchocerca volvulus		0.0139	0.0521	0.2977
Onchocerca volvulus		0.039	0.175	1
Brugia malayi	Bromodomain containing protein	0.0211	0.0873	0.0873
Plasmodium falciparum	zinc finger Ran-binding domain-containing protein 2, putative	0.0139	0.0521	0.2977
Brugia malayi	Bromodomain containing protein	0.0211	0.0873	0.0873
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.039	0.175	0.175
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0131	0.0486	0.2775
Echinococcus granulosus	histone lysine N methyltransferase Ez	0.2075	1	1
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0139	0.0521	0.2977
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0139	0.0521	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0139	0.0521	1
Schistosoma mansoni	bromodomain-containing protein 3 brd3	0.0211	0.0873	0.0873

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 0.12 ug ml-1	MIC value measured against streptococcus pyogenes C203	ChEMBL.	2231610
MIC (functional)	= 4 ug ml-1	MIC value measured against staphylococcus aureus X1	ChEMBL.	2231610
MIC (functional)	= 4 ug ml-1	MIC value measured against staphylococcus epidermidis 222	ChEMBL.	2231610
MIC (functional)	= 4 ug ml-1	MIC value measured against streptococcus pneumoniae Park1	ChEMBL.	2231610
MIC (functional)	= 8 ug ml-1	MIC value of the compound was measured against streptococcus faecalis.	ChEMBL.	2231610
MIC (functional)	= 64 ug ml-1	MIC value was measured against haemophilus influenzae CL	ChEMBL.	2231610

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: CHEMBL318321

Bibliographic References

1 literature reference was 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 172583