TDR Targets

Basic information

Technical information

TDR Targets ID: 350331
Name: N-[(1R,5R,7S,8R)-1-[(1E)-2,6-dimethylhepta-1, 5-dienyl]-7-hydroxy-3,10-dioxo-2-oxaspiro[4.5 ]decan-8-yl]acetamide
MW: 363.448 | Formula: C20H29NO5
H donors: 2 H acceptors: 4 LogP: 1.65 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@H](O)[C@@H](CC2=O)NC(=O)C)/CCC=C(C)C
InChi: 1S/C20H29NO5/c1-12(2)6-5-7-13(3)8-18-20(11-19(25)26-18)10-16(23)15(9-17(20)24)21-14(4)22/h6,8,15-16,18,23H,5,7,9-11H2,1-4H3,(H,21,22)/b13-8+/t15-,16+,18-,20+/m1/s1
InChiKey: IFURIYNUZYASFB-ROJMHPMNSA-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

N-[(1R,5R,7S,8R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-7-hydroxy-3,10-dioxo-2-oxaspiro[4.5]decan-8-yl]ethanamide
N-[(1R,5R,7S,8R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-7-hydroxy-3,10-diketo-2-oxaspiro[4.5]decan-8-yl]acetamide

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
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0521	0.1249
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0018	0.0043
Brugia malayi	RNA recognition motif domain containing protein	0.0125	0.4169	1
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0069	0.0166
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0042	0.01
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0042	0.01
Echinococcus multilocularis	roundabout 2	0.0018	0.0202	0.0292
Echinococcus granulosus	lamin	0.0026	0.0521	0.0798
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0183	0.6324	1
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0521	0.0481
Schistosoma mansoni	tar DNA-binding protein	0.0125	0.4169	0.4144
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0019	0.0247	0.0592
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.1197	0.2872
Echinococcus multilocularis	neuroglian	0.0013	0.0042	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0042	0.01
Brugia malayi	intermediate filament protein	0.0026	0.0521	0.1161
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0053	0.1506	0.147
Echinococcus granulosus	roundabout 2	0.0018	0.0202	0.0292
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0503	0.1206
Brugia malayi	mbt repeat family protein	0.0046	0.1268	0.2971
Schistosoma mansoni	sex comb on midleg homolog	0.0046	0.1268	0.1231
Brugia malayi	RNA binding protein	0.0125	0.4169	1
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0046	0.1268	0.1983
Brugia malayi	cytoplasmic intermediate filament protein	0.0014	0.0069	0.0067
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1197	0.1161
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0053	0.1506	0.3548
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0521	0.1161
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.1197	0.1871
Echinococcus granulosus	tar DNA binding protein	0.0125	0.4169	0.6583
Echinococcus multilocularis	lamin dm0	0.0026	0.0521	0.0798
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1197	0.1161
Echinococcus granulosus	neuroglian	0.0013	0.0042	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0046	0.1268	0.3042
Loa Loa (eye worm)	MBCTL1	0.0053	0.1506	0.3612
Schistosoma mansoni	tar DNA-binding protein	0.0125	0.4169	0.4144
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0053	0.1506	0.236
Loa Loa (eye worm)	TAR-binding protein	0.0125	0.4169	1
Schistosoma mansoni	cell adhesion molecule	0.0018	0.0202	0.0161
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0521	0.1249
Echinococcus multilocularis	Immunoglobulin	0.0013	0.0042	0.0038
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1197	0.1161
Schistosoma mansoni	tar DNA-binding protein	0.0125	0.4169	0.4144
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0202	0.0485
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0125	0.4169	1
Echinococcus granulosus	intermediate filament protein	0.0026	0.0521	0.0798
Echinococcus granulosus	lamin dm0	0.0026	0.0521	0.0798
Loa Loa (eye worm)	mbt repeat family protein	0.0046	0.1268	0.3042
Echinococcus granulosus	twitchin	0.0013	0.0042	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1506	0.3612
Echinococcus multilocularis	Immunoglobulin	0.0013	0.0042	0.0038
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0053	0.1506	0.236
Echinococcus granulosus	Immunoglobulin	0.0013	0.0042	0.0038
Schistosoma mansoni	sex comb on midleg homolog	0.0046	0.1268	0.1231
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0042	0.01
Echinococcus granulosus	histone acetyltransferase MYST2	0.0053	0.1506	0.236
Brugia malayi	mbt repeat family protein	0.0046	0.1268	0.2971
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0521	0.1249
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0013	0.0042	0.0038
Schistosoma mansoni	tar DNA-binding protein	0.0125	0.4169	0.4144
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0042	0.01
Echinococcus multilocularis	polycomb protein SCMH1	0.0046	0.1268	0.1983
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0202	0.0485
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0202	0.0485
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0042	0.01
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0019	0.0247	0.0498
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.1197	0.1871
Onchocerca volvulus		0.0046	0.1268	1
Echinococcus multilocularis	tar DNA binding protein	0.0125	0.4169	0.6583
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0046	0.1268	0.1231
Echinococcus multilocularis	musashi	0.0026	0.0521	0.0798
Echinococcus granulosus	polycomb protein SCMH1	0.0046	0.1268	0.1983
Echinococcus granulosus	defective proboscis extension response	0.0013	0.0042	0.0038
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0183	0.6324	1
Brugia malayi	TAR-binding protein	0.0125	0.4169	1
Schistosoma mansoni	lamin	0.0026	0.0521	0.0481
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.1197	0.28
Loa Loa (eye worm)	RNA binding protein	0.0125	0.4169	1
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0046	0.1268	1
Echinococcus granulosus	SAM and MBT domain containing protein	0.0046	0.1268	0.1983
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0018	0.0202	0.0292
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.1197	0.1871
Schistosoma mansoni	tar DNA-binding protein	0.0125	0.4169	0.4144
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.1197	0.1871
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0053	0.1506	0.236
Echinococcus multilocularis	lamin	0.0026	0.0521	0.0798
Schistosoma mansoni	lamin	0.0026	0.0521	0.0481

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 52.29 uM	Cytotoxicity against human promyelocytic leukemia HL60 cell line	ChEMBL.	16420055
IC50 (functional)	= 52.29 uM	Cytotoxicity against human promyelocytic leukemia HL60 cell line	ChEMBL.	16420055
IC50 (functional)	> 55 uM	Cytotoxicity against human oral epidermoid carcinoma KB cell line	ChEMBL.	16420055
IC50 (functional)	> 55 uM	Cytotoxicity against human lung carcinoma Lu1 cell line	ChEMBL.	16420055
IC50 (functional)	> 55 uM	Cytotoxicity against human colon carcinoma Col2 cell line	ChEMBL.	16420055
IC50 (functional)	> 55 uM	Cytotoxicity against human prostate carcinoma LNCaP cell line	ChEMBL.	16420055
IC50 (functional)	> 55 uM	Cytotoxicity against human breast carcinoma MCF7 cell line	ChEMBL.	16420055
IC50 (functional)	> 55 uM	Cytotoxicity against human oral epidermoid carcinoma KB cell line	ChEMBL.	16420055
IC50 (functional)	> 55 uM	Cytotoxicity against human lung carcinoma Lu1 cell line	ChEMBL.	16420055
IC50 (functional)	> 55 uM	Cytotoxicity against human colon carcinoma Col2 cell line	ChEMBL.	16420055
IC50 (functional)	> 55 uM	Cytotoxicity against human prostate carcinoma LNCaP cell line	ChEMBL.	16420055
IC50 (functional)	> 55 uM	Cytotoxicity against human breast carcinoma MCF7 cell line	ChEMBL.	16420055

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

PubChem: 11624740

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 350331