TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 315.448 | Formula: C17H33NO4
H donors: 4 H acceptors: 4 LogP: 2.74 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCCCN1[C@@H]2CC[C@@]1(O)[C@H]([C@@H]([C@H]2CO)O)O
InChi: 1S/C17H33NO4/c1-2-3-4-5-6-7-8-11-18-14-9-10-17(18,22)16(21)15(20)13(14)12-19/h13-16,19-22H,2-12H2,1H3/t13-,14+,15+,16-,17+/m0/s1
InChiKey: JKMIBPLGAZFHHV-JZAWBGDQSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0644	0.3269	0.4946
Onchocerca volvulus		0.075	0.3826	0.6321
Trypanosoma brucei	pyruvate kinase 1, putative	0.0068	0.0235	0.5
Schistosoma mansoni	cellular tumor antigen P53	0.0048	0.0131	0.0179
Schistosoma mansoni	tyrosine kinase	0.0251	0.1198	0.2923
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0125	0.0189
Schistosoma mansoni	tyrosine kinase	0.0471	0.2359	0.5913
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0068	0.0235	0.0356
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0644	0.3269	1
Onchocerca volvulus	Matrilysin homolog	0.1173	0.6053	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.0956	0.5608
Loa Loa (eye worm)	matrixin family protein	0.1279	0.661	1
Loa Loa (eye worm)	hypothetical protein	0.0229	0.1085	0.1641
Schistosoma mansoni	hypothetical protein	0.075	0.3826	0.9687
Echinococcus granulosus	insulin receptor	0.0151	0.0672	0.0614
Onchocerca volvulus		0.0047	0.0125	0.0207
Onchocerca volvulus	Pyruvate kinase homolog	0.0068	0.0235	0.0389
Echinococcus granulosus	epidermal growth factor receptor	0.0471	0.2359	0.2312
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.0956	0.5608
Loa Loa (eye worm)	TK/INSR protein kinase	0.0151	0.0672	0.1016
Loa Loa (eye worm)	pyruvate kinase	0.0068	0.0235	0.0356
Schistosoma mansoni	thyroid hormone receptor	0.0132	0.0573	0.1314
Echinococcus multilocularis	epidermal growth factor receptor	0.0253	0.1212	0.1157
Echinococcus multilocularis	tumor protein p63	0.0327	0.1602	0.155
Trypanosoma brucei	pyruvate kinase 1	0.0068	0.0235	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529	0.2663	0.4029
Loa Loa (eye worm)	matrixin family protein	0.1173	0.6053	0.9158
Echinococcus multilocularis	pyruvate kinase	0.0068	0.0235	0.0174
Leishmania major	pyruvate kinase	0.0068	0.0235	1
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0312	0.152	0.23
Echinococcus granulosus	epidermal growth factor receptor	0.0253	0.1212	0.1157
Onchocerca volvulus	Matrix metalloproteinase homolog	0.1173	0.6053	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.152	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.0956	0.5608
Chlamydia trachomatis	pyruvate kinase	0.0068	0.0235	0.5
Onchocerca volvulus		0.0529	0.2663	0.4399
Echinococcus multilocularis	microtubule associated protein 2	0.0669	0.3398	0.3357
Leishmania major	pyruvate kinase	0.0068	0.0235	1
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0122	0.0521	0.0462
Loa Loa (eye worm)	hypothetical protein	0.0529	0.2663	0.4029
Giardia lamblia	Pyruvate kinase	0.0068	0.0235	1
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0312	0.152	0.23
Loa Loa (eye worm)	matrix metalloproteinase	0.0529	0.2663	0.4029
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0151	0.0672	0.0614
Onchocerca volvulus	Pyruvate kinase homolog	0.0068	0.0235	0.0389
Schistosoma mansoni	hypothetical protein	0.0122	0.0521	0.1182
Schistosoma mansoni	tyrosine kinase	0.0251	0.1198	0.2923
Mycobacterium ulcerans	pyruvate kinase	0.0068	0.0235	0.072
Echinococcus multilocularis	pyruvate kinase	0.0068	0.0235	0.0174
Brugia malayi	Furin-like cysteine rich region family protein	0.0471	0.2359	0.357
Schistosoma mansoni	tyrosine kinase	0.0253	0.1212	0.2959
Schistosoma mansoni	tyrosine kinase	0.0151	0.0672	0.1569
Brugia malayi	hypothetical protein	0.0229	0.1085	0.1641
Entamoeba histolytica	pyruvate kinase, putative	0.0047	0.0127	1
Brugia malayi	Hemopexin family protein	0.075	0.3826	0.5789
Brugia malayi	Matrixin family protein	0.0529	0.2663	0.4029
Schistosoma mansoni	pyruvate kinase	0.0068	0.0235	0.0446
Echinococcus granulosus	pyruvate kinase	0.0068	0.0235	0.0174
Schistosoma mansoni	tyrosine kinase	0.0251	0.1198	0.2923
Mycobacterium ulcerans	hydrolase	0.0644	0.3269	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0229	0.1085	0.1029
Echinococcus granulosus	pyruvate kinase	0.0068	0.0235	0.0174
Schistosoma mansoni	tyrosine kinase	0.0151	0.0672	0.1569
Loa Loa (eye worm)	hypothetical protein	0.0644	0.3269	0.4946
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0068	0.0235	0.072
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.152	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0216	0.1014	0.606
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.0956	0.5608
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.0956	0.5608
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0068	0.0235	0.5
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0773	0.3947	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0131	0.0199
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.152	1
Loa Loa (eye worm)	pyruvate kinase	0.0068	0.0235	0.0356
Brugia malayi	Matrixin family protein	0.1279	0.661	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.0956	0.5608
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0122	0.0521	0.0462
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.152	1
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0529	0.2663	0.6694
Brugia malayi	Matrixin family protein	0.0529	0.2663	0.4029
Brugia malayi	Matrixin family protein	0.0529	0.2663	0.4029
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0151	0.0672	0.0614
Plasmodium vivax	pyruvate kinase, putative	0.0068	0.0235	1
Echinococcus granulosus	survival motor neuron protein 1	0.0229	0.1085	0.1029
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.152	1
Onchocerca volvulus	Glucosylceramidase homolog	0.0205	0.0956	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0127	0.0193
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0125	0.0163
Loa Loa (eye worm)	hypothetical protein	0.0529	0.2663	0.4029
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0253	0.1212	0.1157
Toxoplasma gondii	pyruvate kinase PyK1	0.0068	0.0235	1
Brugia malayi	Protein kinase domain containing protein	0.0151	0.0672	0.1016
Schistosoma mansoni	microtubule-associated protein tau	0.0669	0.3398	0.8586
Schistosoma mansoni	tyrosine kinase	0.0253	0.1212	0.2959
Onchocerca volvulus	Matrilysin homolog	0.0529	0.2663	0.4399
Echinococcus multilocularis		0.0146	0.0647	0.0589
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.152	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0216	0.1014	0.606
Schistosoma mansoni	thyroid hormone receptor	0.0132	0.0573	0.1314
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0235	0.0356
Loa Loa (eye worm)	pyruvate kinase-PB	0.0047	0.0127	0.0193
Echinococcus multilocularis	pyruvate kinase	0.0053	0.016	0.0099
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0068	0.0235	0.0356
Schistosoma mansoni	hypothetical protein	0.0047	0.0125	0.0163
Echinococcus multilocularis	epidermal growth factor receptor	0.0471	0.2359	0.2312
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0068	0.0235	0.072
Echinococcus granulosus	microtubule associated protein 2	0.0669	0.3398	0.3357
Onchocerca volvulus	Pyruvate kinase homolog	0.0068	0.0235	0.0389
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0068	0.0235	0.5
Loa Loa (eye worm)	pyruvate kinase	0.0068	0.0235	0.0356
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.0956	0.5608
Echinococcus granulosus	tumor protein p63	0.0327	0.1602	0.155
Onchocerca volvulus		0.0048	0.0131	0.0217
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0132	0.0573	0.0514
Echinococcus multilocularis	insulin receptor	0.0151	0.0672	0.0614
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0471	0.2359	0.357
Schistosoma mansoni	pyruvate kinase	0.0068	0.0235	0.0446
Brugia malayi	Matrixin family protein	0.0529	0.2663	0.4029
Plasmodium falciparum	pyruvate kinase	0.0068	0.0235	1
Mycobacterium leprae	PROBABLE HYDROLASE	0.0644	0.3269	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 60 uM	Inhibition of partially purified human placental beta-glucocerebrosidase after 15 to 60 mins	ChEMBL.	21292481

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: CHEMBL1682495

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 1504565