TDR Targets

Basic information

Technical information

TDR Targets ID: 17603
Name: (3S,6S,9S,12R)-3-butan-2-yl-6-(1-methoxy-4-ox oquinolin-3-yl)-9-(6-oxooctyl)-1,4,7,10-tetra zabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
MW: 637.766 | Formula: C34H47N5O7
H donors: 3 H acceptors: 6 LogP: 3.47 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CCC(=O)CCCCC[C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)[C@@H](NC(=O)[C@@H](NC1=O)c1cn(OC)c2c(c1=O)cccc2)[C@H](CC)C
InChi: 1S/C34H47N5O7/c1-5-21(3)28-34(45)38-19-13-12-18-27(38)32(43)35-25(16-9-7-8-14-22(40)6-2)31(42)37-29(33(44)36-28)24-20-39(46-4)26-17-11-10-15-23(26)30(24)41/h10-11,15,17,20-21,25,27-29H,5-9,12-14,16,18-19H2,1-4H3,(H,35,43)(H,36,44)(H,37,42)/t21?,25-,27+,28-,29-/m0/s1
InChiKey: IEVZGTIIJVLPRE-RYADJZTKSA-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

(3S,6S,9S,12R)-6-(1-methoxy-4-oxo-3-quinolyl)-9-(6-oxooctyl)-3-sec-butyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
(3S,6S,9S,12R)-3-butan-2-yl-6-(1-methoxy-4-oxo-quinolin-3-yl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
(3S,6S,9S,12R)-6-(4-keto-1-methoxy-3-quinolyl)-9-(6-ketooctyl)-3-sec-butyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-diquinone

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
Schistosoma mansoni	histone deacetylase hda2	0.019	0.3571	0.3571
Trypanosoma cruzi	histone deacetylase, putative	0.0377	0.7949	0.7542
Loa Loa (eye worm)	histone deacetylase 3	0.0465	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.03	0.03
Trichomonas vaginalis	histone deacetylase, putative	0.0465	1	1
Brugia malayi	histone deacetylase 1 (HD1)	0.0465	1	1
Echinococcus granulosus	histone deacetylase	0.0377	0.7949	0.7885
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.03	0.03
Echinococcus multilocularis	histone deacetylase 7	0.0377	0.7949	0.7885
Echinococcus granulosus	mitogen activated protein kinase	0.0108	0.1654	0.1396
Trypanosoma brucei	histone deacetylase, putative	0.0377	0.7949	0.7542
Echinococcus granulosus	histone deacetylase 6	0.0377	0.7949	0.7885
Trichomonas vaginalis	histone deacetylase, putative	0.0465	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.03	0.03
Loa Loa (eye worm)	histone deacetylase	0.0377	0.7949	0.7949
Brugia malayi	histone deacetylase 11	0.019	0.3571	0.3571
Plasmodium vivax	histone deacetylase, putative	0.0377	0.7949	0.681
Trichomonas vaginalis	histone deacetylase, putative	0.0465	1	1
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0465	1	1
Echinococcus granulosus	histone deacetylase 3	0.0465	1	1
Plasmodium falciparum	histone deacetylase 1	0.0465	1	1
Brugia malayi	Histone deacetylase family protein	0.0377	0.7949	0.7949
Toxoplasma gondii	histone deacetylase HDAC3	0.0465	1	1
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0465	1	1
Trichomonas vaginalis	histone deacetylase, putative	0.0465	1	1
Loa Loa (eye worm)	hypothetical protein	0.019	0.3571	0.3571
Toxoplasma gondii	histone deacetylase HDAC4	0.019	0.3571	0.2296
Echinococcus granulosus	histone deacetylase 6	0.0385	0.8123	0.8065
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.0406	0.0406
Echinococcus granulosus	histone deacetylase 8	0.019	0.3571	0.3371
Leishmania major	histone deacetylase, putative	0.0377	0.7949	0.7542
Trypanosoma brucei	histone deacetylase 3	0.0377	0.7949	0.7542
Echinococcus granulosus	histone deacetylase 1	0.0465	1	1
Schistosoma mansoni	histone deacetylase 4 5	0.0377	0.7949	0.7949
Echinococcus multilocularis	histone deacetylase 3	0.0465	1	1
Toxoplasma gondii	histone deacetylase HDAC2	0.0465	1	1
Trypanosoma cruzi	histone deacetylase, putative	0.0377	0.7949	0.7542
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0465	1	1
Loa Loa (eye worm)	histone deacetylase 1	0.0465	1	1
Echinococcus multilocularis	mitogen activated protein kinase	0.0108	0.1654	0.1396
Schistosoma mansoni	histone deacetylase	0.0465	1	1
Toxoplasma gondii	histone deacetylase HDAC5	0.019	0.3571	0.2296
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.03	0.03
Echinococcus multilocularis	histone deacetylase 1	0.0465	1	1
Echinococcus granulosus	histone deacetylase 7	0.0377	0.7949	0.7885
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0108	0.1654	0.1654
Toxoplasma gondii	histone deacetylase HDAC1	0.0377	0.7949	0.7542
Trypanosoma brucei	histone deacetylase 4	0.0377	0.7949	0.7542
Loa Loa (eye worm)	histone deacetylase 7A	0.0377	0.7949	0.7949
Schistosoma mansoni	histone deacetylase	0.0465	1	1
Echinococcus multilocularis	histone deacetylase 6	0.0377	0.7949	0.7885
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0406	0.0406
Brugia malayi	Histone deacetylase family protein	0.0377	0.7949	0.7949
Trypanosoma cruzi	histone deacetylase, putative	0.019	0.3571	0.2296
Leishmania major	histone deacetylase, putative	0.0465	1	1
Echinococcus multilocularis	histone deacetylase 6	0.0377	0.7949	0.7885
Trypanosoma cruzi	histone deacetylase 1, putative	0.0465	1	1
Brugia malayi	MAP kinase sur-1	0.0108	0.1654	0.1654
Trypanosoma cruzi	histone deacetylase 1, putative	0.0465	1	1
Loa Loa (eye worm)	histone deacetylase 11	0.019	0.3571	0.3571
Plasmodium vivax	histone deacetylase 2, putative	0.0377	0.7949	0.681
Trypanosoma brucei	histone deacetylase 2	0.019	0.3571	0.2296
Trypanosoma brucei	histone deacetylase 1	0.0465	1	1
Trichomonas vaginalis	histone deacetylase, putative	0.0465	1	1
Schistosoma mansoni	histone deacetylase 4 5	0.0377	0.7949	0.7949
Brugia malayi	Histone deacetylase 1	0.0465	1	1
Giardia lamblia	Histone deacetylase	0.0465	1	1
Echinococcus multilocularis	histone deacetylase 8	0.019	0.3571	0.3371
Trypanosoma cruzi	histone deacetylase, putative	0.019	0.3571	0.2296
Onchocerca volvulus	Histone deacetylase 10 homolog	0.019	0.3571	0.5
Leishmania major	histone deacetylase, putative	0.0377	0.7949	0.7542
Echinococcus multilocularis	histone deacetylase	0.0377	0.7949	0.7885
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.0406	0.0406
Trichomonas vaginalis	histone deacetylase, putative	0.0465	1	1
Echinococcus granulosus	mitogen activated protein kinase 3	0.0108	0.1654	0.1396
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.03	0.03
Plasmodium vivax	histone deacetylase 1, putative	0.0465	1	1
Echinococcus multilocularis	histone deacetylase 6	0.0385	0.8123	0.8065
Loa Loa (eye worm)	hypothetical protein	0.0195	0.3675	0.3675
Schistosoma mansoni	histone deacetylase 1 2 3	0.019	0.3571	0.3571
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0108	0.1654	0.1396
Schistosoma mansoni	histone deacetylase hda2	0.0385	0.8123	0.8123
Entamoeba histolytica	histone deacetylase, putative	0.0465	1	0.5
Leishmania major	histone deacetylase, putative	0.0465	1	1
Echinococcus granulosus	histone deacetylase 6	0.0377	0.7949	0.7885
Loa Loa (eye worm)	hypothetical protein	0.0187	0.3501	0.3501
Trypanosoma cruzi	histone deacetylase, putative	0.0377	0.7949	0.7542
Schistosoma mansoni	serine/threonine protein kinase	0.0108	0.1654	0.1654
Loa Loa (eye worm)	hypothetical protein	0.0465	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.0406	0.0406

Activities

Activity type	Activity value	Assay description	Source	Reference
AP50 (functional)	= 10000 ng ml-1	Tested in vitro by mammalian antiproliferative functional assay using human HeLa cells or foreskin fibroblasts	ChEMBL.	11206439
AP50 (functional)	= 10000 ng ml-1	Tested for mammalian cell (HeLa)-based antiproliferative assay	ChEMBL.	11124001
IC50 (functional)	= 40 ng ml-1	In vitro antiprotozoal activity using whole red blood cells infected with Plasmodium falciparum	ChEMBL.	11206439
IC50 (binding)	= 40 ng ml-1	Displacement of [3H]-Apicidin A from Histone deacetylase of E. tenella extract	ChEMBL.	11124001
IC50 (functional)	= 40 ng ml-1	Tested for parasite (malaria)-based antiproliferative assay	ChEMBL.	11124001
IC50 (binding)	= 1000 ng ml-1	Inhibition of [3H]-Apicidin A binding to Histone deacetylase of chick liver extract	ChEMBL.	11124001
IC50 (binding)	= 3.8 nM	Tested for Histone deacetylase enzyme inhibition assay using E. tenella extract	ChEMBL.	11124001
IC50 (binding)	= 4 nM	Inhibitory activity against histone deacetylase enzyme derived from partially purified extracts of Eimeria tenella protozoa using [3H]-11 as radioligand	ChEMBL.	11206439
IC50 (binding)	= 86 nM	Inhibitory activity against histone deacetylase (HDAC) enzyme derived from partially purified extracts of human HeLa cells using [3H]-11 as radioligand	ChEMBL.	11206439
IC50 (binding)	= 86 nM	Tested for Histone deacetylase enzyme inhibition assay using mammalian cell nuclear extract (HeLa)	ChEMBL.	11124001
Ki (binding)	= 30 nM	Binding affinity towards HDAC enzyme derived from Eimeria tenella protozoa	ChEMBL.	11206439
Ki (binding)	= 1500 nM	Binding affinity towards HDAC enzyme derived from chicken liver (CL) cells	ChEMBL.	11206439
MIC (functional)	= 250 ng ml-1	In vitro antiprotozoal activity using Mauden-Downing bovine kidney host cells infected with Eimeria tenella	ChEMBL.	11206439

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: 118256
PubChem: 9895617

Bibliographic References

2 literature references were collected for this gene.

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Detailed information for compound 17603