TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 745.942 | Formula: C40H63N3O10
H donors: 3 H acceptors: 5 LogP: 5.33 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: CC[C@H]1OC(=O)/C(=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C[C@H](C(=O)[C@@H]([C@@H]2[C@]1(C)OC(=O)N2NCCCc1ccccc1O)C)C)(C)OC)/C
InChi: 1S/C40H63N3O10/c1-12-31-40(8)34(43(38(48)53-40)41-19-15-17-28-16-13-14-18-30(28)44)27(6)32(45)25(4)22-39(7,49-11)35(23(2)20-24(3)36(47)51-31)52-37-33(46)29(42(9)10)21-26(5)50-37/h13-14,16,18,20,23,25-27,29,31,33-35,37,41,44,46H,12,15,17,19,21-22H2,1-11H3/b24-20+/t23-,25+,26+,27-,29-,31+,33+,34+,35+,37-,39-,40+/m0/s1
InChiKey: BFNGLZQHSIXKRW-UBEBSNILSA-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	Ribosomal protein S6 kinase beta 2	0.0008	0.0746	0.0746
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0008	0.0746	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0596	0.0613
Trichomonas vaginalis	AGC family protein kinase	0.0008	0.0746	1
Schistosoma mansoni	rac gtpase activating protein	0.0006	0.0445	0.0551
Echinococcus granulosus	jun protein	0.0084	1	1
Brugia malayi	Pleckstrin Homology Domain	0.0006	0.0445	0.0445
Onchocerca volvulus		0.0006	0.0445	0.0571
Toxoplasma gondii	AGC kinase	0.0008	0.0746	1
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0445	0.0458
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0006	0.0467	0.0467
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0006	0.0467	0.0467
Schistosoma mansoni	atypical protein kinase C	0.0014	0.1473	0.1825
Schistosoma mansoni	serine/threonine protein kinase	0.0054	0.6367	0.7886
Brugia malayi	Protein kinase domain containing protein	0.0006	0.0467	0.0467
Schistosoma mansoni	serine/threonine protein kinase	0.0006	0.0467	0.0579
Loa Loa (eye worm)	hypothetical protein	0.0039	0.4461	0.459
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.004	0.4634	0.4768
Echinococcus multilocularis	Rac GTPase activating protein 1	0.0006	0.0445	0.0445
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0445	0.0458
Schistosoma mansoni	serine/threonine protein kinase	0.0054	0.6367	0.7886
Echinococcus granulosus	protein kinase c epsilon type	0.0016	0.1624	0.1624
Onchocerca volvulus		0.0007	0.0596	0.0765
Schistosoma mansoni	serine/threonine protein kinase	0.0008	0.0746	0.0924
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0008	0.0746	0.0768
Echinococcus granulosus	Protein kinase C brain isozyme	0.0054	0.6367	0.6367
Echinococcus granulosus	serine:threonine protein kinase N2	0.0008	0.0746	0.0746
Brugia malayi	Variant SH3 domain containing protein	0.0006	0.0445	0.0445
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0008	0.0746	0.0746
Echinococcus granulosus	N chimaerin	0.0006	0.0445	0.0445
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0006	0.0445	0.0445
Schistosoma mansoni	jun-related protein	0.0068	0.8074	1
Brugia malayi	diacylglycerol kinase	0.0006	0.0445	0.0445
Brugia malayi	hypothetical protein	0.0066	0.7792	0.7792
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0006	0.0445	0.0551
Schistosoma mansoni	unc-13 (munc13)	0.0007	0.0596	0.0738
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0016	0.1624	0.1671
Brugia malayi	Protein kinase domain containing protein	0.0008	0.0746	0.0746
Echinococcus multilocularis	serine threonine protein kinase	0.0048	0.564	0.564
Echinococcus multilocularis	N chimaerin	0.0006	0.0445	0.0445
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0008	0.0746	0.0768
Loa Loa (eye worm)	Ras association domain family 1 isoform A	0.0006	0.0445	0.0458
Schistosoma mansoni	serine/threonine protein kinase	0.0016	0.1624	0.2012
Entamoeba histolytica	protein kinase, putative	0.0008	0.0746	1
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0445	0.0458
Schistosoma mansoni	serine/threonine protein kinase	0.0006	0.0467	0.0579
Schistosoma mansoni	diacylglycerol kinase theta	0.0006	0.0445	0.0551
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0008	0.0746	0.0746
Echinococcus multilocularis	Diacylglycerol kinase theta	0.0006	0.0445	0.0445
Echinococcus multilocularis	RNA directed DNA polymerase	0.0039	0.4461	0.4461
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0746	0.0768
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0445	0.0458
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0008	0.0746	0.0746
Trichomonas vaginalis	AGC family protein kinase	0.0008	0.0746	1
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0006	0.0467	0.0481
Schistosoma mansoni	protein kinase C	0.0007	0.0596	0.0738
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0008	0.0746	0.0768
Trichomonas vaginalis	AGC family protein kinase	0.0008	0.0746	1
Echinococcus granulosus	raf serine:threonine protein kinase	0.0006	0.0445	0.0445
Echinococcus granulosus	protein kinase c eta type	0.0006	0.0445	0.0445
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0008	0.0746	0.0746
Brugia malayi	RhoGAP domain containing protein	0.0006	0.0445	0.0445
Brugia malayi	Protein kinase domain containing protein	0.0008	0.0746	0.0746
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0006	0.0445	0.0458
Trichomonas vaginalis	AGC family protein kinase	0.0008	0.0746	1
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0007	0.0596	0.0596
Trichomonas vaginalis	AGC family protein kinase	0.0008	0.0746	1
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0008	0.0746	0.0768
Brugia malayi	RhoGEF domain containing protein	0.0006	0.0445	0.0445
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0006	0.0445	0.0551
Echinococcus granulosus	unc 13 munc13	0.0007	0.0596	0.0596
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0445	0.0458
Echinococcus granulosus	myotubularin protein 13	0.0006	0.0445	0.0445
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0054	0.6367	0.6367
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0008	0.0746	0.0746
Trichomonas vaginalis	AGC family protein kinase	0.0008	0.0746	1
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0008	0.0746	0.0768
Onchocerca volvulus		0.0006	0.0445	0.0571
Echinococcus multilocularis	protein kinase c epsilon type	0.0016	0.1624	0.1624
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0008	0.0746	0.0768
Entamoeba histolytica	protein kinase, putative	0.0008	0.0746	1
Loa Loa (eye worm)	raf kinase	0.0006	0.0445	0.0458
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0008	0.0746	0.0746
Loa Loa (eye worm)	hypothetical protein	0.0045	0.5188	0.5338
Schistosoma mansoni	hypothetical protein	0.0068	0.8074	1
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0008	0.0746	0.0746
Entamoeba histolytica	protein kinase, putative	0.0008	0.0746	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0084	1	1
Onchocerca volvulus		0.0066	0.7792	1
Brugia malayi	protein kinase C3,putative	0.0006	0.0467	0.0467
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0006	0.0467	0.0481
Schistosoma mansoni	serine/threonine protein kinase	0.0008	0.0746	0.0924
Schistosoma mansoni	diacylglycerol kinase theta	0.0006	0.0445	0.0551
Echinococcus multilocularis	protein kinase c iota type	0.0014	0.1473	0.1473
Brugia malayi	protein kinase C II.	0.0016	0.1624	0.1624
Brugia malayi	C1-like domain containing protein	0.0006	0.0467	0.0467
Trichomonas vaginalis	AGC family protein kinase	0.0008	0.0746	1
Schistosoma mansoni	vav2	0.0006	0.0445	0.0551
Echinococcus granulosus	Rac GTPase activating protein 1	0.0006	0.0445	0.0445
Brugia malayi	Protein kinase domain containing protein	0.0008	0.0746	0.0746
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0445	0.0458
Entamoeba histolytica	protein kinase, putative	0.0008	0.0746	1
Brugia malayi	p70 ribosomal S6 kinase beta	0.0008	0.0746	0.0746
Trichomonas vaginalis	AGC family protein kinase	0.0008	0.0746	1
Schistosoma mansoni	serine/threonine protein kinase	0.0008	0.0746	0.0924
Echinococcus multilocularis	jun protein	0.0084	1	1
Brugia malayi	Protein kinase c protein 2	0.0046	0.5361	0.5361
Echinococcus multilocularis	protein kinase c eta type	0.0006	0.0445	0.0445
Loa Loa (eye worm)	hypothetical protein	0.0082	0.9718	1
Trichomonas vaginalis	AGC family protein kinase	0.0008	0.0746	1
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0445	0.0458
Echinococcus granulosus	RNA directed DNA polymerase	0.0039	0.4461	0.4461
Schistosoma mansoni	hypothetical protein	0.0006	0.0445	0.0551
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0007	0.0596	0.0596
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.0006	0.0445	0.0445
Echinococcus multilocularis	myotubularin protein 13	0.0006	0.0445	0.0445
Schistosoma mansoni	serine/threonine protein kinase	0.0006	0.0445	0.0551
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0006	0.0445	0.0458
Brugia malayi	Ras association domain family 1 isoform A	0.0006	0.0445	0.0445
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0039	0.4461	0.4461
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0445	0.0458
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0084	1	1
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0006	0.0467	0.0467
Schistosoma mansoni	protein kinase C mu	0.0006	0.0467	0.0579
Loa Loa (eye worm)	RasGEF domain-containing protein	0.0006	0.0445	0.0458
Echinococcus granulosus	Diacylglycerol kinase theta	0.0006	0.0445	0.0445
Brugia malayi	diacylglycerol kinase	0.0006	0.0445	0.0445
Trichomonas vaginalis	AGC family protein kinase	0.0008	0.0746	1
Brugia malayi	RhoGAP domain containing protein	0.0006	0.0445	0.0445
Echinococcus multilocularis	unc 13 (munc13)	0.0007	0.0596	0.0596
Schistosoma mansoni	serine/threonine protein kinase	0.0008	0.0746	0.0924
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0445	0.0458
Schistosoma mansoni	unc-13 (munc13)	0.0007	0.0596	0.0738
Schistosoma mansoni	serine/threonine kinase	0.0008	0.0746	0.0924
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0008	0.0746	0.0768
Schistosoma mansoni	protein kinase C mu	0.0006	0.0445	0.0551
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0008	0.0746	0.0746
Trichomonas vaginalis	AGC family protein kinase	0.0008	0.0746	1
Echinococcus granulosus	NDR protein kinase	0.0008	0.0746	0.0746
Brugia malayi	Hr1 repeat family protein	0.0008	0.0746	0.0746
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0445	0.0458
Echinococcus granulosus	protein kinase C gamma type	0.0048	0.564	0.564
Echinococcus granulosus	protein kinase c iota type	0.0014	0.1473	0.1473
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0006	0.0445	0.0445

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 0.03 ug ml-1	In vitro antibacterial activity of EES61 strain of Gram positive bacteria S. pyogenes	ChEMBL.	9572891
MIC (functional)	= 0.03 ug ml-1	In vitro antibacterial activity of ATCC6303 strain of Gram positive bacteria S. pneumoniae	ChEMBL.	9572891
MIC (functional)	= 0.2 ug ml-1	In vitro antibacterial activity of 6538P strain of Gram positive bacteria S. aureus	ChEMBL.	9572891
MIC (functional)	= 0.2 ug ml-1	In vitro antibacterial activity of A5177 strain of Gram positive bacteria S. aureus	ChEMBL.	9572891
MIC (functional)	= 2 ug ml-1	In vitro antibacterial activity of PIU2584 strain of Gram positive bacteria S. pyogenes	ChEMBL.	9572891
MIC (functional)	= 2 ug ml-1	In vitro antibacterial activity of 5649 strain of Gram positive bacteria S. pneumoniae	ChEMBL.	9572891
MIC (functional)	= 16 ug ml-1	In vitro antibacterial activity of DILL strain of Gram positive bacteria Haemophilus influenzae	ChEMBL.	9572891
MIC (functional)	> 100 ug ml-1	In vitro antibacterial activity of A-5278 strain of Gram positive bacteria S. aureus	ChEMBL.	9572891
MIC (functional)	> 128 ug ml-1	In vitro antibacterial activity of 930 strain of Gram positive bacteria S. pyogenes	ChEMBL.	9572891
MIC (functional)	> 128 ug ml-1	In vitro antibacterial activity of 5979 strain of Gram positive bacteria S. pneumoniae	ChEMBL.	9572891

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: CHEMBL297120

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 66460