TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 711.155 | Formula: C36H39ClN2O11
H donors: 5 H acceptors: 6 LogP: 5.45 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: CO[C@@H]1[C@@H](OC(=O)c2ccc([nH]2)C)[C@@H](O)[C@H](OC1(C)C)Oc1ccc2c(c1Cl)oc(=O)c(c2O)NC(=O)c1ccc(c(c1)CCC=C(C)C)O
InChi: 1S/C36H39ClN2O11/c1-17(2)8-7-9-19-16-20(11-14-23(19)40)32(43)39-26-27(41)21-12-15-24(25(37)29(21)48-34(26)45)47-35-28(42)30(31(46-6)36(4,5)50-35)49-33(44)22-13-10-18(3)38-22/h8,10-16,28,30-31,35,38,40-42H,7,9H2,1-6H3,(H,39,43)/t28-,30+,31-,35-/m1/s1
InChiKey: MZEFJQMGLPMJPK-XSSHFUAWSA-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 granulosus	fatty acid amide hydrolase 1	0.0065	0.0184	0.0184
Trichomonas vaginalis	AGC family protein kinase	0.0064	0.0172	0.0061
Mycobacterium ulcerans	lysophospholipase	0.0291	0.3271	1
Trichomonas vaginalis	AGC family protein kinase	0.0064	0.0172	0.0061
Onchocerca volvulus		0.0099	0.0641	0.2067
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0108	0.0765	0.1964
Brugia malayi	Amidase family protein	0.0065	0.0184	0.0019
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0157	0.1437	0.1437
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0064	0.0172	0.0257
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.054	0.6671	0.6671
Schistosoma mansoni	fatty-acid amide hydrolase	0.054	0.6671	1
Onchocerca volvulus	Glycogen phosphorylase homolog	0.0108	0.0765	0.2465
Echinococcus granulosus	fatty acid amide hydrolase 1	0.054	0.6671	0.6671
Loa Loa (eye worm)	hypothetical protein	0.0279	0.3103	0.4652
Echinococcus granulosus	protein kinase C gamma type	0.0227	0.24	0.24
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0064	0.0172	0.0257
Echinococcus granulosus	Glycosyl transferase family 35	0.0108	0.0765	0.0765
Brugia malayi	carbohydrate phosphorylase	0.0108	0.0765	0.0913
Onchocerca volvulus		0.0099	0.0641	0.2067
Schistosoma mansoni	tyrosinase precursor	0.0099	0.0641	0.0961
Giardia lamblia	Glycogen phosphorylase	0.0108	0.0765	0.5
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.054	0.6671	0.6671
Wolbachia endosymbiont of Brugia malayi	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0065	0.0184	0.5
Brugia malayi	Amidase family protein	0.0065	0.0184	0.0019
Plasmodium falciparum	lysophospholipase, putative	0.0291	0.3271	1
Schistosoma mansoni	serine/threonine protein kinase	0.0064	0.0172	0.0257
Brugia malayi	amidase	0.054	0.6671	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0291	0.3271	1
Brugia malayi	ShTK domain containing protein	0.0099	0.0641	0.0723
Mycobacterium ulcerans	hypothetical protein	0.0291	0.3271	1
Loa Loa (eye worm)	hypothetical protein	0.0157	0.1437	0.2154
Plasmodium falciparum	lysophospholipase, putative	0.0291	0.3271	1
Onchocerca volvulus		0.0099	0.0641	0.2067
Onchocerca volvulus		0.0279	0.3103	1
Schistosoma mansoni	serine/threonine protein kinase	0.0273	0.302	0.4527
Brugia malayi	putative amidase	0.0065	0.0184	0.0019
Echinococcus multilocularis	serine threonine protein kinase	0.0227	0.24	0.24
Schistosoma mansoni	amidase	0.054	0.6671	1
Trypanosoma brucei	monoglyceride lipase, putative	0.0291	0.3271	1
Trypanosoma brucei	fatty-acid amide hydrolase, putative	0.0065	0.0184	0.004
Trichomonas vaginalis	valacyclovir hydrolase, putative	0.0291	0.3271	1
Schistosoma mansoni	serine/threonine protein kinase	0.0064	0.0172	0.0257
Loa Loa (eye worm)	hypothetical protein	0.0324	0.3724	0.5582
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0164	0.1541	0.231
Echinococcus granulosus	protein kinase c iota type	0.011	0.0792	0.0792
Trichomonas vaginalis	AGC family protein kinase	0.0064	0.0172	0.0061
Trichomonas vaginalis	AGC family protein kinase	0.0064	0.0172	0.0061
Mycobacterium leprae	POSSIBLE LYSOPHOSPHOLIPASE	0.0291	0.3271	1
Echinococcus multilocularis	glutamyl tRNA(Gln) amidotransferase subunit A	0.0065	0.0184	0.0184
Schistosoma mansoni	serine/threonine protein kinase	0.0064	0.0172	0.0257
Brugia malayi	Hypothetical tyrosinase-like protein F21C3.2 in chromosome I	0.0099	0.0641	0.0723
Loa Loa (eye worm)	tyrosinase 1	0.0099	0.0641	0.0961
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0641	0.0961
Mycobacterium tuberculosis	Possible lysophospholipase	0.0291	0.3271	1
Loa Loa (eye worm)	hypothetical protein	0.0202	0.2057	0.3084
Toxoplasma gondii	AGC kinase	0.0064	0.0172	0.5
Leishmania major	monoglyceride lipase, putative	0.0291	0.3271	1
Brugia malayi	protein kinase C II.	0.0186	0.183	0.2551
Chlamydia trachomatis	glycogen phosphorylase	0.0108	0.0765	1
Loa Loa (eye worm)	hypothetical protein	0.0279	0.3103	0.4652
Schistosoma mansoni	glycogen phosphorylase	0.0108	0.0765	0.1147
Echinococcus granulosus	glycogen phosphorylase	0.0108	0.0765	0.0765
Echinococcus multilocularis	expressed protein	0.0783	1	1
Loa Loa (eye worm)	ShTK domain-containing protein	0.0099	0.0641	0.0961
Echinococcus multilocularis	protein kinase c epsilon type	0.0186	0.183	0.183
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0064	0.0172	0.0172
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0064	0.0172	0.0257
Schistosoma mansoni	fatty-acid amide hydrolase	0.0065	0.0184	0.0276
Echinococcus granulosus	fatty acid amide hydrolase 1	0.054	0.6671	0.6671
Echinococcus granulosus	protein kinase c epsilon type	0.0186	0.183	0.183
Trichomonas vaginalis	AGC family protein kinase	0.0064	0.0172	0.0061
Brugia malayi	Protein kinase c protein 2	0.021	0.2161	0.3062
Trichomonas vaginalis	AGC family protein kinase	0.0064	0.0172	0.0061
Loa Loa (eye worm)	ShTK domain-containing protein	0.0099	0.0641	0.0961
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0291	0.3271	1
Echinococcus multilocularis	glycogen phosphorylase	0.0108	0.0765	0.0765
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0134	0.1124	0.1124
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0064	0.0172	0.0172
Echinococcus multilocularis	glycogen phosphorylase	0.0108	0.0765	0.0765
Trichomonas vaginalis	AGC family protein kinase	0.0064	0.0172	0.0061
Loa Loa (eye worm)	glycogen phosphorylase	0.0108	0.0765	0.1147
Echinococcus granulosus	NDR protein kinase	0.0064	0.0172	0.0172
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0291	0.3271	1
Loa Loa (eye worm)	hypothetical protein	0.0279	0.3103	0.4652
Echinococcus multilocularis	protein kinase c iota type	0.011	0.0792	0.0792
Trypanosoma cruzi	monoglyceride lipase, putative	0.0291	0.3271	1
Echinococcus multilocularis	RNA directed DNA polymerase	0.0157	0.1437	0.1437
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0291	0.3271	1
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0064	0.0172	0.0172
Loa Loa (eye worm)	hypothetical protein	0.054	0.6671	1
Echinococcus granulosus	glutamyl tRNAGln amidotransferase subunit A	0.0065	0.0184	0.0184
Schistosoma mansoni	serine/threonine protein kinase	0.0064	0.0172	0.0257
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0099	0.0641	0.0723
Schistosoma mansoni	glycogen phosphorylase	0.0108	0.0765	0.1147
Loa Loa (eye worm)	hypothetical protein	0.0343	0.3981	0.5968
Entamoeba histolytica	glycogen phosphorylase, putative	0.0108	0.0765	0.1915
Schistosoma mansoni	serine/threonine protein kinase	0.0273	0.302	0.4527
Echinococcus multilocularis	Glycosyl transferase, family 35	0.0108	0.0765	0.0765
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0291	0.3271	1
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0273	0.302	0.302
Trichomonas vaginalis	AGC family protein kinase	0.0064	0.0172	0.0061
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0064	0.0172	0.0172
Echinococcus granulosus	serine:threonine protein kinase N2	0.0064	0.0172	0.0172
Schistosoma mansoni	serine/threonine kinase	0.0064	0.0172	0.0257
Trichomonas vaginalis	AGC family protein kinase	0.0064	0.0172	0.0061
Schistosoma mansoni	serine/threonine protein kinase	0.0186	0.183	0.2743
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0064	0.0172	0.0257
Loa Loa (eye worm)	amidase	0.0065	0.0184	0.0276
Schistosoma mansoni	tyrosinase precursor	0.0099	0.0641	0.0961
Schistosoma mansoni	atypical protein kinase C	0.011	0.0792	0.1187
Brugia malayi	Common central domain of tyrosinase family protein	0.0099	0.0641	0.0723
Plasmodium falciparum	lysophospholipase, putative	0.0291	0.3271	1
Trichomonas vaginalis	AGC family protein kinase	0.0064	0.0172	0.0061
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0064	0.0172	0.0257
Plasmodium vivax	PST-A protein	0.0291	0.3271	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0071	0.0265	0.0303
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0064	0.0172	0.0172
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0064	0.0172	0.0172
Onchocerca volvulus		0.0099	0.0641	0.2067
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0065	0.0184	0.0184
Loa Loa (eye worm)	amidase	0.0065	0.0184	0.0276
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0291	0.3271	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0641	0.0961
Treponema pallidum	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0065	0.0184	0.5
Echinococcus granulosus	glycogen phosphorylase	0.0108	0.0765	0.0765
Echinococcus granulosus	serine:threonine protein kinase N2	0.0071	0.0265	0.0265
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0099	0.0641	0.0723
Trichomonas vaginalis	conserved hypothetical protein	0.0291	0.3271	1
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0064	0.0172	0.0172
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0099	0.0641	0.0723
Trypanosoma brucei	monoglyceride lipase, putative	0.0291	0.3271	1
Schistosoma mansoni	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0065	0.0184	0.0276
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0064	0.0172	0.0172
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0186	0.183	0.2743
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0064	0.0172	0.0257
Echinococcus granulosus	RNA directed DNA polymerase	0.0157	0.1437	0.1437
Trichomonas vaginalis	conserved hypothetical protein	0.0291	0.3271	1
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0064	0.0172	0.0257
Trichomonas vaginalis	AGC family protein kinase	0.0064	0.0172	0.0061
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0108	0.0765	0.1964
Plasmodium falciparum	esterase, putative	0.0291	0.3271	1
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0291	0.3271	1
Entamoeba histolytica	glycogen phosphorylase, putative	0.0108	0.0765	0.1915
Echinococcus granulosus	Protein kinase C brain isozyme	0.0273	0.302	0.302

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	0 ug ml-1	Tested for in vitro antibacterial activity against S. aureus 011 GO64 ofloxacin oxacillin erythromycin resistance phenotype; Not determined	ChEMBL.	10937727
MIC (functional)	0 ug ml-1	Tested for in vitro antibacterial activity against S. epidermidis 012GO42 oxacillin resistance phenotype; Not determined	ChEMBL.	10937727
MIC (functional)	< 0.04 ug ml-1	Tested for in vitro antibacterial activity against S. aureus 011 HT3 phenotype	ChEMBL.	10937727
MIC (functional)	< 0.04 ug ml-1	Tested for in vitro antibacterial activity against S. pyogenes O2A1UC1 phenotype	ChEMBL.	10937727
MIC (functional)	< 0.04 ug ml-1	Tested for in vitro antibacterial activity against E. faecium 02D31P2 vanomycin teicoplanin erythromycin resistance phenotype	ChEMBL.	10937727
MIC (functional)	= 0.6 ug ml-1	Tested for in vitro antibacterial activity against S. aureus 011 HT1 novobiocin resistance phenotype	ChEMBL.	10937727
Ratio (binding)	= 1.7	IC50 was determined for gyrase B of S. aureus against novobiocin (0.5 mg/mL) as reference; IC50nov/IC50comp	ChEMBL.	10937727

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: 170319

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 67729