TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 319.438 | Formula: C19H29NO3
H donors: 0 H acceptors: 1 LogP: 3.62 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: C[C@H]1C[C@@H]2CN3[C@](C1)(O2)CC[C@@]1(C23CCC[C@]1(C)CC(=O)O2)C
InChi: 1S/C19H29NO3/c1-13-9-14-12-20-18(10-13,22-14)8-7-17(3)16(2)5-4-6-19(17,20)23-15(21)11-16/h13-14H,4-12H2,1-3H3/t13-,14+,16+,17-,18-,19?/m0/s1
InChiKey: HPQRXGNIEYOBRA-OLTOXHIDSA-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
Brugia malayi	Carboxylesterase family protein	0.0341	0.6472	0.8196
Schistosoma mansoni	acetylcholinesterase	0.0058	0.045	0.054
Loa Loa (eye worm)	TK/INSR protein kinase	0.0041	0.009	0.0114
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0058	0.045	0.054
Trichomonas vaginalis	CMGC family protein kinase	0.0082	0.0978	1
Schistosoma mansoni	tyrosine kinase	0.0041	0.009	0.0083
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0041	0.009	0.0083
Mycobacterium tuberculosis	Isocitrate lyase Icl (isocitrase) (isocitratase)	0.0507	1	1
Echinococcus multilocularis	epidermal growth factor receptor	0.0127	0.1932	0.2424
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0082	0.0978	0.2695
Brugia malayi	Carboxylesterase family protein	0.0058	0.045	0.054
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0408	0.789	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.045	0.057
Echinococcus multilocularis	para nitrobenzyl esterase	0.0058	0.045	0.054
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0082	0.0978	0.2695
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0408	0.789	1
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0127	0.1932	0.2448
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0058	0.045	0.054
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0341	0.6472	0.8196
Mycobacterium ulcerans	isocitrate lyase Icl	0.0507	1	1
Brugia malayi	intracellular kinase	0.0082	0.0978	0.1211
Plasmodium falciparum	glycogen synthase kinase 3	0.0082	0.0978	0.2695
Entamoeba histolytica	protein kinase, putative	0.0082	0.0978	1
Echinococcus granulosus	acetylcholinesterase	0.0341	0.6472	0.8196
Echinococcus multilocularis	epidermal growth factor receptor	0.0068	0.0679	0.0832
Echinococcus granulosus	neuroligin	0.0058	0.045	0.054
Brugia malayi	Carboxylesterase family protein	0.0058	0.045	0.054
Echinococcus granulosus	epidermal growth factor receptor	0.0068	0.0679	0.0832
Mycobacterium tuberculosis	Probable chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase)	0.0101	0.1362	0.0956
Onchocerca volvulus		0.0082	0.0978	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.045	0.057
Brugia malayi	Carboxylesterase family protein	0.0058	0.045	0.054
Echinococcus granulosus	BC026374 protein S09 family	0.0058	0.045	0.054
Plasmodium vivax	chorismate synthase	0.0204	0.3559	1
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0038	0.0025	0.0032
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0041	0.009	0.0083
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0082	0.0978	0.1211
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0082	0.0978	1
Echinococcus multilocularis	neuroligin	0.0058	0.045	0.054
Echinococcus multilocularis	insulin receptor	0.0041	0.009	0.0083
Echinococcus multilocularis	carboxylesterase 5A	0.0341	0.6472	0.8196
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0068	0.0679	0.0832
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0058	0.045	0.054
Schistosoma mansoni	tyrosine kinase	0.0068	0.0664	0.0812
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0082	0.0978	1
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0038	0.0025	0.0032
Chlamydia trachomatis	chorismate synthase	0.0204	0.3559	0.5
Mycobacterium ulcerans	chorismate synthase	0.0204	0.3559	0.3256
Giardia lamblia	Kinase, CMGC GSK	0.0082	0.0978	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0058	0.045	0.054
Loa Loa (eye worm)	acetylcholinesterase 1	0.0341	0.6472	0.8202
Mycobacterium ulcerans	isocitrate lyase AceAb	0.0507	1	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.045	0.057
Echinococcus granulosus	para nitrobenzyl esterase	0.0058	0.045	0.054
Echinococcus multilocularis	protein kinase shaggy	0.0082	0.0978	0.1211
Loa Loa (eye worm)	hypothetical protein	0.0058	0.045	0.057
Loa Loa (eye worm)	hypothetical protein	0.0341	0.6472	0.8202
Brugia malayi	Carboxylesterase family protein	0.0341	0.6472	0.8196
Trichomonas vaginalis	spcc417.12 protein, putative	0.0058	0.045	0.4459
Loa Loa (eye worm)	carboxylesterase	0.0058	0.045	0.057
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0082	0.0978	0.1211
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0082	0.0978	0.1211
Echinococcus granulosus	protein kinase shaggy	0.0082	0.0978	0.1211
Echinococcus granulosus	carboxylesterase 5A	0.0341	0.6472	0.8196
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0058	0.045	0.4459
Toxoplasma gondii	chorismate synthase, putative	0.0204	0.3559	1
Echinococcus granulosus	epidermal growth factor receptor	0.0127	0.1932	0.2424
Schistosoma mansoni	gliotactin	0.0058	0.045	0.054
Mycobacterium tuberculosis	Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl)	0.0507	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0082	0.0978	1
Schistosoma mansoni	tyrosine kinase	0.0068	0.0679	0.0832
Brugia malayi	hypothetical protein	0.0058	0.045	0.054
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0082	0.0978	0.1239
Brugia malayi	Protein kinase domain containing protein	0.0041	0.009	0.0083
Echinococcus granulosus	acetylcholinesterase	0.0341	0.6472	0.8196
Schistosoma mansoni	tyrosine kinase	0.0127	0.1932	0.2424
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0038	0.0025	0.0032
Entamoeba histolytica	protein kinase domain containing protein	0.0082	0.0978	1
Schistosoma mansoni	tyrosine kinase	0.0068	0.0679	0.0832
Echinococcus multilocularis	acetylcholinesterase	0.0341	0.6472	0.8196
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0408	0.789	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0058	0.045	0.054
Brugia malayi	Furin-like cysteine rich region family protein	0.0127	0.1932	0.2424
Giardia lamblia	Kinase, CMGC GSK	0.0082	0.0978	1
Loa Loa (eye worm)	carboxylesterase	0.0341	0.6472	0.8202
Mycobacterium leprae	Isocitrate lyase	0.0238	0.4276	0.3373
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0058	0.045	0.054
Echinococcus multilocularis	acetylcholinesterase	0.0341	0.6472	0.8196
Plasmodium falciparum	chorismate synthase	0.0204	0.3559	1
Schistosoma mansoni	tyrosine kinase	0.0068	0.0664	0.0812
Schistosoma mansoni	tyrosine kinase	0.0068	0.0664	0.0812
Loa Loa (eye worm)	carboxylesterase	0.0058	0.045	0.057
Schistosoma mansoni	BC026374 protein (S09 family)	0.0058	0.045	0.054
Loa Loa (eye worm)	hypothetical protein	0.0058	0.045	0.057
Loa Loa (eye worm)	hypothetical protein	0.0058	0.045	0.057
Echinococcus multilocularis		0.0039	0.0063	0.0048
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0082	0.0978	0.1239
Schistosoma mansoni	tyrosine kinase	0.0041	0.009	0.0083
Entamoeba histolytica	protein kinase domain containing protein	0.0082	0.0978	1
Mycobacterium tuberculosis	Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl)	0.0507	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0058	0.045	0.054
Trypanosoma brucei	protein kinase, putative	0.0082	0.0978	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.045	0.057
Echinococcus granulosus	insulin receptor	0.0041	0.009	0.0083
Brugia malayi	Carboxylesterase family protein	0.0058	0.045	0.054
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0408	0.789	1
Loa Loa (eye worm)	hypothetical protein	0.0341	0.6472	0.8202
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0408	0.789	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	Very weak inhibition 0 uM	Compound was tested for inhibition of interleukin-6-dependent MH60 cell growth; Very weak inhibition	ChEMBL.	15109670

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 150708