TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 540.817 | Formula: C35H56O4
H donors: 1 H acceptors: 3 LogP: 10.18 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: CC(=C)[C@@H]1CC[C@]2(C1C1CCC3[C@@]([C@]1(C)CC2)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)C(C)(C)C)C(=O)O
InChi: 1S/C35H56O4/c1-21(2)22-13-18-35(28(36)37)20-19-33(9)23(27(22)35)11-12-25-32(8)16-15-26(39-29(38)30(3,4)5)31(6,7)24(32)14-17-34(25,33)10/h22-27H,1,11-20H2,2-10H3,(H,36,37)/t22-,23?,24?,25?,26-,27?,32-,33+,34+,35-/m0/s1
InChiKey: IBCNWEUMIUCTCZ-QVZLEBFVSA-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
Loa Loa (eye worm)	hypothetical protein	0.0187	0.4118	1
Brugia malayi	Animal haem peroxidase family protein	0.0187	0.4118	1
Schistosoma mansoni	lipoxygenase	0.0383	1	1
Brugia malayi	Cadherin domain containing protein	0.006	0.0332	0.0806
Echinococcus multilocularis	fibropellin Ia	0.006	0.0332	0.0332
Echinococcus granulosus	protein jagged 2	0.006	0.0332	0.0332
Brugia malayi	Calcium binding EGF domain containing protein	0.006	0.0332	0.0806
Loa Loa (eye worm)	hypothetical protein	0.0166	0.3487	0.8468
Brugia malayi	Delta serrate ligand family protein	0.006	0.0332	0.0806
Schistosoma mansoni	hypothetical protein	0.006	0.0332	0.0332
Echinococcus multilocularis	protein jagged 1	0.006	0.0332	0.0332
Loa Loa (eye worm)	animal heme peroxidase	0.0187	0.4118	1
Echinococcus multilocularis	protein jagged 2	0.006	0.0332	0.0332
Echinococcus multilocularis	neurogenic locus notch protein	0.006	0.0332	0.0332
Giardia lamblia	High cysteine protein	0.006	0.0332	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0332	0.0806
Onchocerca volvulus	Peroxidasin homolog	0.0187	0.4118	1
Trichomonas vaginalis	CMGC family protein kinase	0.0049	0	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0187	0.4118	1
Echinococcus granulosus	lipoxygenase domain containing protein	0.0064	0.0443	0.0443
Onchocerca volvulus		0.0064	0.0443	0.0294
Plasmodium falciparum	LCCL domain-containing protein	0.0064	0.0443	0.5
Echinococcus granulosus	neurogenic locus notch protein 4	0.006	0.0332	0.0332
Schistosoma mansoni	notch	0.006	0.0332	0.0332
Schistosoma mansoni	hypothetical protein	0.006	0.0332	0.0332
Echinococcus multilocularis	fat cadherin tumor suppressor	0.006	0.0332	0.0332
Trichomonas vaginalis	CMGC family protein kinase	0.0049	0	0.5
Schistosoma mansoni	slit	0.006	0.0332	0.0332
Echinococcus multilocularis	neurogenic locus notch protein 4	0.006	0.0332	0.0332
Onchocerca volvulus		0.0187	0.4118	1
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0049	0	0.5
Brugia malayi	Muscle positioning protein 4	0.006	0.0332	0.0806
Loa Loa (eye worm)	hypothetical protein	0.006	0.0332	0.0806
Trichomonas vaginalis	CMGC family protein kinase	0.0049	0	0.5
Onchocerca volvulus	Dual oxidase homolog	0.0187	0.4118	1
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0443	0.1076
Toxoplasma gondii	EGF family domain-containing protein	0.006	0.0332	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0332	0.0806
Trichomonas vaginalis	CMGC family protein kinase	0.0049	0	0.5
Echinococcus multilocularis	Polycystic kidney disease protein	0.0064	0.0443	0.0443
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.006	0.0332	0.0332
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0064	0.0443	0.0443
Echinococcus granulosus	neural cadherin	0.006	0.0332	0.0332
Schistosoma mansoni	lipoxygenase	0.0268	0.6547	0.6547
Trypanosoma brucei	protein kinase, putative	0.0049	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.0332	0.0806
Brugia malayi	Calcium binding EGF domain containing protein	0.006	0.0332	0.0806
Loa Loa (eye worm)	jmjC domain-containing protein	0.0065	0.0479	0.1162
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0049	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.0332	0.0806
Loa Loa (eye worm)	hypothetical protein	0.0187	0.4118	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0049	0	0.5
Schistosoma mansoni	notch	0.006	0.0332	0.0332
Echinococcus granulosus	peroxidasin	0.0187	0.4118	0.4118
Onchocerca volvulus	Chorion peroxidase homolog	0.0187	0.4118	1
Schistosoma mansoni	hypothetical protein	0.006	0.0332	0.0332
Echinococcus granulosus	fibropellin Ia	0.006	0.0332	0.0332
Echinococcus multilocularis	notch	0.006	0.0332	0.0332
Echinococcus granulosus	delta-like protein 1	0.006	0.0332	0.0332
Schistosoma mansoni	hypothetical protein	0.006	0.0332	0.0332
Echinococcus multilocularis	lysine specific demethylase 5A	0.0065	0.0479	0.0479
Brugia malayi	Doublecortin family protein	0.0064	0.0443	0.1076
Onchocerca volvulus		0.0064	0.0443	0.0294
Schistosoma mansoni	rab6-interacting	0.0064	0.0443	0.0443
Schistosoma mansoni	rab6-interacting	0.0064	0.0443	0.0443
Brugia malayi	Animal haem peroxidase family protein	0.0187	0.4118	1
Loa Loa (eye worm)	animal heme peroxidase	0.0187	0.4118	1
Loa Loa (eye worm)	blistered cuticle protein 3	0.0187	0.4118	1
Onchocerca volvulus		0.0187	0.4118	1
Schistosoma mansoni	peroxidasin	0.0187	0.4118	0.4118
Schistosoma mansoni	hypothetical protein	0.006	0.0332	0.0332
Brugia malayi	Animal haem peroxidase family protein	0.0187	0.4118	1
Echinococcus multilocularis	neural cadherin	0.006	0.0332	0.0332
Echinococcus multilocularis	neurogenic locus protein delta	0.006	0.0332	0.0332
Loa Loa (eye worm)	hypothetical protein	0.0187	0.4118	1
Schistosoma mansoni	laminin gamma-3 chain	0.006	0.0332	0.0332
Echinococcus granulosus	protein jagged 2	0.006	0.0332	0.0332
Schistosoma mansoni	notch	0.006	0.0332	0.0332
Loa Loa (eye worm)	hypothetical protein	0.006	0.0332	0.0806
Echinococcus multilocularis	neurogenic locus notch protein	0.006	0.0332	0.0332
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.006	0.0332	0.0806
Loa Loa (eye worm)	hypothetical protein	0.0187	0.4118	1
Echinococcus granulosus	Polycystic kidney disease protein	0.0064	0.0443	0.0443
Loa Loa (eye worm)	hypothetical protein	0.006	0.0332	0.0806
Echinococcus granulosus	slit 2 protein	0.006	0.0332	0.0332
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0065	0.0479	0.0479
Brugia malayi	jmjC domain containing protein	0.0065	0.0479	0.1162
Loa Loa (eye worm)	hypothetical protein	0.0187	0.4118	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0332	0.0806
Brugia malayi	EGF-like domain containing protein	0.006	0.0332	0.0806
Loa Loa (eye worm)	Notch2	0.006	0.0332	0.0806
Brugia malayi	hypothetical protein	0.0064	0.0443	0.1076
Onchocerca volvulus		0.0187	0.4118	1
Onchocerca volvulus	Peroxidasin homolog	0.0187	0.4118	1
Loa Loa (eye worm)	hypothetical protein	0.0187	0.4118	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0332	0.0806
Brugia malayi	Peroxidasin	0.0187	0.4118	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0065	0.0479	0.0479
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0065	0.0479	0.0479
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0049	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.0332	0.0806
Loa Loa (eye worm)	hypothetical protein	0.006	0.0332	0.0806
Brugia malayi	EGF-like domain containing protein	0.006	0.0332	0.0806
Loa Loa (eye worm)	notch protein	0.006	0.0332	0.0806
Onchocerca volvulus	Peroxidase homolog	0.0187	0.4118	1
Echinococcus multilocularis	peroxidasin	0.0187	0.4118	0.4118
Echinococcus granulosus	protein jagged 1	0.006	0.0332	0.0332
Loa Loa (eye worm)	hypothetical protein	0.006	0.0332	0.0806
Plasmodium vivax	multidomain scavenger receptor, putative	0.0064	0.0443	0.5
Echinococcus granulosus	RUN	0.0064	0.0443	0.0443
Brugia malayi	EGF-like domain containing protein	0.006	0.0332	0.0806
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0049	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.0332	0.0806
Brugia malayi	EGF-like domain containing protein	0.006	0.0332	0.0806
Echinococcus granulosus	protein jagged 1	0.006	0.0332	0.0332
Echinococcus granulosus	neurogenic locus notch protein	0.006	0.0332	0.0332
Schistosoma mansoni	polycystin 1-related	0.0064	0.0443	0.0443
Loa Loa (eye worm)	hypothetical protein	0.006	0.0332	0.0806
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0049	0	0.5
Echinococcus multilocularis	protein jagged 1	0.006	0.0332	0.0332
Brugia malayi	Calcium binding EGF domain containing protein	0.006	0.0332	0.0806
Echinococcus granulosus	notch	0.006	0.0332	0.0332
Echinococcus granulosus	lysine specific demethylase 5A	0.0065	0.0479	0.0479
Loa Loa (eye worm)	hypothetical protein	0.006	0.0332	0.0806
Loa Loa (eye worm)	hypothetical protein	0.0187	0.4118	1
Schistosoma mansoni	notch	0.006	0.0332	0.0332
Schistosoma mansoni	notch	0.006	0.0332	0.0332
Brugia malayi	notch-like transmembrane receptor	0.006	0.0332	0.0806
Onchocerca volvulus	Peroxidase homolog	0.0187	0.4118	1
Loa Loa (eye worm)	animal heme peroxidase	0.0187	0.4118	1
Echinococcus multilocularis	muscleblind protein 1	0.0166	0.3487	0.3487
Loa Loa (eye worm)	hypothetical protein	0.0187	0.4118	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0332	0.0806
Brugia malayi	GCC2 and GCC3 family protein	0.006	0.0332	0.0806
Brugia malayi	Animal haem peroxidase family protein	0.0187	0.4118	1
Echinococcus multilocularis	RUN	0.0064	0.0443	0.0443
Loa Loa (eye worm)	hypothetical protein	0.006	0.0332	0.0806
Brugia malayi	Cadherin domain containing protein	0.006	0.0332	0.0806
Brugia malayi	hypothetical protein	0.0064	0.0443	0.1076
Echinococcus granulosus	lipoxygenase domain containing protein	0.0064	0.0443	0.0443
Loa Loa (eye worm)	hypothetical protein	0.0166	0.3487	0.8468
Schistosoma mansoni	hypothetical protein	0.0064	0.0443	0.0443
Loa Loa (eye worm)	hypothetical protein	0.0187	0.4118	1
Brugia malayi	Blistered cuticle protein 3	0.0187	0.4118	1
Loa Loa (eye worm)	doublecortin family protein	0.0064	0.0443	0.1076
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0443	0.1076
Loa Loa (eye worm)	hypothetical protein	0.0187	0.4118	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0332	0.0806
Loa Loa (eye worm)	hypothetical protein	0.006	0.0332	0.0806
Loa Loa (eye worm)	hypothetical protein	0.0187	0.4118	1
Echinococcus multilocularis	neurogenic locus protein delta	0.006	0.0332	0.0332
Brugia malayi	EGF-like domain containing protein	0.006	0.0332	0.0806
Brugia malayi	EGF-like domain containing protein	0.006	0.0332	0.0806
Echinococcus multilocularis	muscleblind protein	0.0166	0.3487	0.3487
Echinococcus multilocularis	slit 2 protein	0.006	0.0332	0.0332
Loa Loa (eye worm)	hypothetical protein	0.006	0.0332	0.0806
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0065	0.0479	0.0479
Brugia malayi	hypothetical protein	0.0187	0.4118	1
Loa Loa (eye worm)	hypothetical protein	0.0187	0.4118	1
Schistosoma mansoni	cell polarity protein	0.006	0.0332	0.0332
Loa Loa (eye worm)	hypothetical protein	0.006	0.0332	0.0806
Schistosoma mansoni	loxhd1	0.0064	0.0443	0.0443
Schistosoma mansoni	hypothetical protein	0.006	0.0332	0.0332
Loa Loa (eye worm)	hypothetical protein	0.0187	0.4118	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0332	0.0806
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0049	0	0.5
Schistosoma mansoni	peroxidasin	0.0187	0.4118	0.4118
Schistosoma mansoni	hypothetical protein	0.006	0.0332	0.0332
Brugia malayi	Muscleblind-like protein	0.0166	0.3487	0.8468
Echinococcus granulosus	neurogenic locus protein delta	0.006	0.0332	0.0332
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0064	0.0443	0.0443
Echinococcus granulosus	neurogenic locus notch protein	0.006	0.0332	0.0332
Brugia malayi	EGF-like domain containing protein	0.006	0.0332	0.0806
Echinococcus granulosus	muscleblind protein	0.0166	0.3487	0.3487
Schistosoma mansoni	notch	0.006	0.0332	0.0332
Schistosoma mansoni	septate junction protein	0.006	0.0332	0.0332
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0383	1	1
Schistosoma mansoni	jumonji domain containing protein	0.0065	0.0479	0.0479
Loa Loa (eye worm)	animal heme peroxidase	0.0187	0.4118	1
Loa Loa (eye worm)	hypothetical protein	0.0187	0.4118	1
Brugia malayi	jmjC domain containing protein	0.0065	0.0479	0.1162

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 0.7 ug ml-1	Cytotoxic activity against human PA-1 cell line was measured after 72 h using MTT assay	ChEMBL.	15225732
ED50 (functional)	= 0.7 ug ml-1	Cytotoxic activity against human PA-1 cell line was measured after 72 h using MTT assay	ChEMBL.	15225732
ED50 (functional)	= 1 ug ml-1	Cytotoxic activity against human DU145 cell line was measured after 72 h using MTT assay	ChEMBL.	15225732
ED50 (functional)	= 1 ug ml-1	Cytotoxic activity against human DU145 cell line was measured after 72 h using MTT assay	ChEMBL.	15225732
ED50 (functional)	= 2.4 ug ml-1	Cytotoxic activity against human MOLT-4 cell line was measured after 72 h using MTT assay	ChEMBL.	15225732
ED50 (functional)	= 2.4 ug ml-1	Cytotoxic activity against human MOLT-4 cell line was measured after 72 h using MTT assay	ChEMBL.	15225732
ED50 (functional)	> 10 ug ml-1	Cytotoxic activity against human JurkatE6.1 cell line was measured after 72 h using MTT assay	ChEMBL.	15225732
ED50 (functional)	> 10 ug ml-1	Cytotoxic activity against human CEM.CM3 cell line was measured after 72 h using MTT assay	ChEMBL.	15225732
ED50 (functional)	> 10 ug ml-1	Cytotoxic activity against human BRISTOL8 cell line was measured after 72 h using MTT assay	ChEMBL.	15225732
ED50 (functional)	> 10 ug ml-1	Cytotoxic activity against human U937 cell line was measured after 72 h using MTT assay	ChEMBL.	15225732
ED50 (functional)	> 10 ug ml-1	Cytotoxic activity against human A549 cell line was measured after 72 h using MTT assay	ChEMBL.	15225732
ED50 (functional)	> 10 ug ml-1	Cytotoxic activity against human L132 cell line was measured after 72 h using MTT assay	ChEMBL.	15225732
ED50 (functional)	> 10 ug ml-1	Cytotoxic activity against human JurkatE6.1 cell line was measured after 72 h using MTT assay	ChEMBL.	15225732
ED50 (functional)	> 10 ug ml-1	Cytotoxic activity against human CEM.CM3 cell line was measured after 72 h using MTT assay	ChEMBL.	15225732
ED50 (functional)	> 10 ug ml-1	Cytotoxic activity against human BRISTOL8 cell line was measured after 72 h using MTT assay	ChEMBL.	15225732
ED50 (functional)	> 10 ug ml-1	Cytotoxic activity against human U937 cell line was measured after 72 h using MTT assay	ChEMBL.	15225732
ED50 (functional)	> 10 ug ml-1	Cytotoxic activity against human A549 cell line was measured after 72 h using MTT assay	ChEMBL.	15225732
ED50 (functional)	> 10 ug ml-1	Cytotoxic activity against human L132 cell line was measured after 72 h using MTT assay	ChEMBL.	15225732

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 324037