TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 467.683 | Formula: C30H45NO3
H donors: 1 H acceptors: 4 LogP: 7.2 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: N#CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@]2([C@@H]1[C@@H](CC2)C(=C)C)C(=O)O)C)C(C=O)(C)C
InChi: 1S/C30H45NO3/c1-19(2)20-10-13-30(25(33)34)15-14-28(6)21(24(20)30)8-9-23-27(5,16-17-31)22(26(3,4)18-32)11-12-29(23,28)7/h18,20-24H,1,8-16H2,2-7H3,(H,33,34)/t20-,21+,22-,23+,24+,27-,28+,29+,30-/m0/s1
InChiKey: MHLBXLHEIGKUET-INPVNEGFSA-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	0.044	0.5917	0.5917
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.02	0.2234	0.2234
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.02	0.2234	0.2141
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.0119	0.0119
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0162	0.164	0.164
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0513	0.7046	1
Brugia malayi	Rhodanese-like domain containing protein	0.0137	0.1255	0.1149
Onchocerca volvulus		0.044	0.5917	0.566
Loa Loa (eye worm)	galectin	0.0705	1	1
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.0119	0.0119
Schistosoma mansoni	dihydroorotate dehydrogenase	0.0513	0.7046	0.7046
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0513	0.7046	0.7011
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.02	0.2234	1
Onchocerca volvulus		0.0137	0.1255	0.0706
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0162	0.164	0.1539
Brugia malayi	galectin	0.0705	1	1
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.0513	0.7046	0.5
Brugia malayi	Rhodanese-like domain containing protein	0.0137	0.1255	0.1149
Loa Loa (eye worm)	hypothetical protein	0.0137	0.1255	0.1255
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0119	0.0119
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.02	0.2234	1
Leishmania major	dihydroorotate dehydrogenase	0.0513	0.7046	0.5
Echinococcus granulosus	m phase inducer phosphatasecdc25	0.0137	0.1255	0.1149
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.0119	0.0119
Onchocerca volvulus		0.0137	0.1255	0.0706
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0119	0.0119
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.02	0.2234	1
Loa Loa (eye worm)	hypothetical protein	0.0705	1	1
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.02	0.2234	1
Brugia malayi	Galactoside-binding lectin family protein	0.0705	1	1
Loa Loa (eye worm)	hypothetical protein	0.044	0.5917	0.5917
Onchocerca volvulus	Galectin homolog	0.0705	1	1
Loa Loa (eye worm)	galactoside-binding lectin family protein	0.0705	1	1
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0513	0.7046	0.5
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.02	0.2234	0.2234
Loa Loa (eye worm)	hypothetical protein	0.0126	0.109	0.109
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0119	0.0119
Loa Loa (eye worm)	hypothetical protein	0.0126	0.109	0.109
Brugia malayi	Galactoside-binding lectin family protein	0.0705	1	1
Echinococcus multilocularis	Galectin, carbohydrate recognition domain	0.0705	1	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.02	0.2234	1
Schistosoma mansoni	m-phase inducer phosphatase(cdc25)	0.0137	0.1255	0.1255
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0119	0.0119
Schistosoma mansoni	alpha-glucosidase	0.0139	0.1293	0.1293
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.0513	0.7046	0.5
Plasmodium falciparum	dihydroorotate dehydrogenase	0.0513	0.7046	0.5
Brugia malayi	hypothetical protein	0.044	0.5917	0.5868
Loa Loa (eye worm)	galactoside-binding lectin family protein	0.0705	1	1
Onchocerca volvulus	Galectin homolog	0.0705	1	1
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.0513	0.7046	0.5
Loa Loa (eye worm)	hypothetical protein	0.0705	1	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.02	0.2234	1
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0513	0.7046	1
Brugia malayi	Zinc finger, C2H2 type family protein	0.02	0.2234	0.2141
Onchocerca volvulus		0.0137	0.1255	0.0706
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0162	0.164	0.164
Onchocerca volvulus		0.0137	0.1255	0.0706
Loa Loa (eye worm)	galactoside-binding lectin family protein	0.0705	1	1
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.02	0.2234	1
Loa Loa (eye worm)	hypothetical protein	0.0137	0.1255	0.1255
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0513	0.7046	0.7011
Echinococcus granulosus	Galectin carbohydrate recognition domain	0.0705	1	1
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	0.0513	0.7046	0.5
Schistosoma mansoni	galectin	0.0705	1	1
Loa Loa (eye worm)	RNA binding protein	0.0063	0.0119	0.0119
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.0513	0.7046	1
Loa Loa (eye worm)	hypothetical protein	0.0705	1	1
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.0513	0.7046	0.5
Schistosoma mansoni	alpha-glucosidase	0.0139	0.1293	0.1293
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.0513	0.7046	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0119	0.0119
Brugia malayi	galectin	0.0705	1	1
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.02	0.2234	0.2141
Echinococcus granulosus	lysosomal alpha glucosidase	0.0162	0.164	0.1539
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0162	0.164	0.164
Loa Loa (eye worm)	galectin	0.0705	1	1
Echinococcus multilocularis	m phase inducer phosphatase(cdc25)	0.0137	0.1255	0.1255
Brugia malayi	Galactoside-binding lectin family protein	0.0705	1	1

Activities

No activities found for this compound.

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: CHEMBL3297932

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1899683