TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 290.354 | Formula: C17H22O4
H donors: 1 H acceptors: 3 LogP: 1.1 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC[C@@H](C(=O)C[C@H]1C2=COC(=CC2=CC(=O)[C@]1(C)O)C)C
InChi: 1S/C17H22O4/c1-5-10(2)15(18)8-14-13-9-21-11(3)6-12(13)7-16(19)17(14,4)20/h6-7,9-10,14,20H,5,8H2,1-4H3/t10-,14-,17+/m0/s1
InChiKey: ITPVWOANIWCVEO-RMLVOYDJSA-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
Echinococcus multilocularis	muscleblind protein	0.034	0.6153	0.6153
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0442	0.0719
Echinococcus granulosus	lysosomal alpha glucosidase	0.0184	0.2943	0.2943
Leishmania major	hypothetical protein, conserved	0.0193	0.3135	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.007	0.06	0.7167
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0222	0.2653
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0374	0.4471
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0052	0.0222	0.0757
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0061	0.0411	0.4906
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.024	0.04
Loa Loa (eye worm)	hypothetical protein	0.034	0.6153	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0052	0.0222	0.0222
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0061	0.0411	0.4915
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0222	0.2653
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0082	0.0837	0.0837
Trichomonas vaginalis	PIKK family atypical protein kinase	0.007	0.06	0.7167
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0047	0.0137	0.1638
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.024	0.04
Loa Loa (eye worm)	phosphatidylinositol 3	0.0082	0.0837	0.136
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0062	0.0442	0.0737
Echinococcus granulosus	geminin	0.0191	0.3094	0.3094
Trypanosoma cruzi	target of rapamycin kinase 3	0.0072	0.0648	0.2212
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0082	0.0837	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0082	0.0837	0.1394
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0082	0.0837	1
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0062	0.0442	0.0442
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0082	0.0837	0.0837
Schistosoma mansoni	sex comb on midleg homolog	0.0055	0.0286	0.0477
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0184	0.2943	0.4782
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0052	0.0222	0.0708
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0063	0.0459	0.5485
Echinococcus multilocularis	polycomb protein SCMH1	0.0055	0.0286	0.0286
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0052	0.0222	0.2653
Trypanosoma cruzi	hypothetical protein, conserved	0.0183	0.2931	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0648	0.7738
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0082	0.0837	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0082	0.0837	1
Giardia lamblia	GTOR	0.0082	0.0837	0.5
Echinococcus granulosus	SAM and MBT domain containing protein	0.0055	0.0286	0.0286
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0061	0.0411	0.4915
Echinococcus granulosus	muscleblind protein	0.034	0.6153	0.6153
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0222	0.2653
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0082	0.0837	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0082	0.0837	0.2855
Schistosoma mansoni	alpha-glucosidase	0.0158	0.2416	0.4025
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0648	0.7738
Schistosoma mansoni	hypothetical protein	0.0191	0.3094	0.5154
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0216	0.3596	0.3596
Loa Loa (eye worm)	phosphatidylinositol 3	0.0052	0.0222	0.0361
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0052	0.0222	0.0757
Toxoplasma gondii	target of rapamycin (TOR), putative	0.007	0.06	1
Echinococcus multilocularis	muscleblind protein 1	0.034	0.6153	0.6153
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0216	0.3596	0.3596
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0061	0.0411	0.4915
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0061	0.0411	0.4915
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0184	0.2943	0.4782
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0052	0.0222	0.037
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.024	0.024
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0082	0.0837	0.2855
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0052	0.0222	0.0708
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0648	0.7738
Schistosoma mansoni	hypothetical protein	0.0333	0.6003	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0072	0.0648	0.7747
Onchocerca volvulus		0.0106	0.1348	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0184	0.2943	0.2943
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0222	0.2653
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.024	0.039
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0082	0.0837	0.136
Echinococcus granulosus	histone acetyltransferase MYST2	0.0062	0.0442	0.0442
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0063	0.0459	0.5485
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0047	0.0137	0.1638
Loa Loa (eye worm)	mbt repeat family protein	0.0055	0.0286	0.0465
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0222	0.2653
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0648	0.7738
Echinococcus granulosus	polycomb protein SCMH1	0.0055	0.0286	0.0286
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0082	0.0837	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0052	0.0222	0.0361
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0648	0.7738
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.024	0.024
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0286	0.0465
Echinococcus multilocularis	geminin	0.0191	0.3094	0.3094
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0082	0.0837	0.2669
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	0.0185	0.2209
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.024	0.024
Brugia malayi	mbt repeat family protein	0.0055	0.0286	0.0465
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0055	0.0286	0.0477
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0052	0.0222	0.0222
Schistosoma mansoni	alpha-glucosidase	0.0158	0.2416	0.4025
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.024	0.04
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0253	0.3026
Trichomonas vaginalis	PIKK family atypical protein kinase	0.007	0.06	0.7167
Trichomonas vaginalis	PIKK family atypical protein kinase	0.007	0.06	0.7167
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.024	0.024
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0052	0.0222	0.2653
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0082	0.0837	0.2669
Brugia malayi	mbt repeat family protein	0.0055	0.0286	0.0465
Loa Loa (eye worm)	MBCTL1	0.0062	0.0442	0.0719
Loa Loa (eye worm)	hypothetical protein	0.034	0.6153	1
Schistosoma mansoni	sex comb on midleg homolog	0.0055	0.0286	0.0477
Trichomonas vaginalis	PIKK family atypical protein kinase	0.007	0.06	0.7167
Schistosoma mansoni	hypothetical protein	0.0191	0.3094	0.5154
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0062	0.0442	0.0442
Trichomonas vaginalis	PIKK family atypical protein kinase	0.007	0.06	0.7167
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0062	0.0442	0.0442
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0082	0.0837	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.007	0.06	0.7167
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0184	0.2943	0.2943
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0055	0.0286	0.0286
Brugia malayi	Muscleblind-like protein	0.034	0.6153	1
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0072	0.0648	0.2068
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0047	0.0137	0.1638
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0042	0.0017	0.0202
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0527	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0061	0.0411	0.4906
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.024	0.039
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0062	0.0442	0.0719
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0061	0.0411	0.4906

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 100 uM	Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method	ChEMBL.	21510637

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: CHEMBL1801779

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1084361