TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 324.799 | Formula: C17H21ClO4
H donors: 0 H acceptors: 0 LogP: 3.86 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CO[C@@H]1O[C@@]2(CC[C@@H]3C1(CCCC3)OO2)c1ccc(cc1)Cl
InChi: 1S/C17H21ClO4/c1-19-15-16-10-3-2-4-12(16)9-11-17(20-15,22-21-16)13-5-7-14(18)8-6-13/h5-8,12,15H,2-4,9-11H2,1H3/t12-,15-,16?,17-/m1/s1
InChiKey: JRWHJAAOWRGCQA-KXWWZIMLSA-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
Echinococcus multilocularis	tyrosine protein kinase csk	0.0159361	0.0328348	0.0328348
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0506576	0.251554	0.384912
Loa Loa (eye worm)	hypothetical protein	0.0226813	0.0753247	0.115257
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0217985	0.0697637	0.106748
Echinococcus granulosus	protein kinase c iota type	0.0671034	0.35515	0.35515
Toxoplasma gondii	AGC kinase	0.0239749	0.083473	1
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0238381	0.0826113	0.0826113
Onchocerca volvulus		0.0729575	0.392027	0.743137
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0227177	0.0755536	0.0755536
Trichomonas vaginalis	AGC family protein kinase	0.0239749	0.083473	0.429661
Schistosoma mansoni	tyrosine kinase	0.169473	1	1
Echinococcus multilocularis	epidermal growth factor receptor	0.0506576	0.251554	0.251554
Schistosoma mansoni	serine/threonine protein kinase	0.085477	0.47089	0.47089
Brugia malayi	Pleckstrin Homology Domain	0.0226813	0.0753247	0.147231
Entamoeba histolytica	protein kinase, putative	0.0239749	0.083473	0.087061
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0113887	0.00418931	0.00418931
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0239749	0.083473	0.083473
Brugia malayi	protein kinase C3,putative	0.0437936	0.208316	0.407178
Echinococcus granulosus	NDR protein kinase	0.0239749	0.083473	0.083473
Schistosoma mansoni	serine/threonine protein kinase	0.0224636	0.0739531	0.0739531
Trichomonas vaginalis	AGC family protein kinase	0.0239749	0.083473	0.429661
Schistosoma mansoni	tyrosine kinase	0.0173866	0.041972	0.041972
Brugia malayi	Protein kinase c protein 2	0.0621672	0.324056	0.633405
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0239749	0.083473	0.083473
Schistosoma mansoni	tyrosine kinase	0.0259938	0.0961907	0.0961907
Loa Loa (eye worm)	hypothetical protein	0.0720747	0.386465	0.591345
Echinococcus multilocularis		0.0151342	0.0277831	0.0277831
Echinococcus granulosus	tyrosine protein kinase csk	0.0159361	0.0328348	0.0328348
Brugia malayi	Hr1 repeat family protein	0.0239749	0.083473	0.163158
Echinococcus multilocularis	myotubularin protein 13	0.0226813	0.0753247	0.0753247
Echinococcus granulosus	myotubularin protein 13	0.0226813	0.0753247	0.0753247
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0224636	0.0739531	0.0739531
Trichomonas vaginalis	AGC family protein kinase	0.0248577	0.089034	1
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0280758	0.109306	0.167253
Schistosoma mansoni	tyrosine kinase	0.0280333	0.109038	0.109038
Echinococcus granulosus	serine:threonine protein kinase N2	0.0239749	0.083473	0.083473
Echinococcus granulosus	Rac GTPase activating protein 1	0.0217985	0.0697637	0.0697637
Schistosoma mansoni	tyrosine kinase	0.0173866	0.041972	0.041972
Schistosoma mansoni	serine/threonine protein kinase	0.0239749	0.083473	0.083473
Trichomonas vaginalis	AGC family protein kinase	0.0248577	0.089034	1
Trichomonas vaginalis	AGC family protein kinase	0.0248577	0.089034	1
Echinococcus multilocularis	N chimaerin	0.0280758	0.109306	0.109306
Brugia malayi	Variant SH3 domain containing protein	0.0280758	0.109306	0.213651
Schistosoma mansoni	unc-13 (munc13)	0.0227177	0.0755536	0.0755536
Schistosoma mansoni	serine/threonine protein kinase	0.0238381	0.0826113	0.0826113
Schistosoma mansoni	protein kinase C	0.0227177	0.0755536	0.0755536
Echinococcus multilocularis	Diacylglycerol kinase theta	0.0217985	0.0697637	0.0697637
Echinococcus multilocularis	unc 13 (munc13)	0.0227177	0.0755536	0.0755536
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0692234	0.368505	0.368505
Schistosoma mansoni	serine/threonine protein kinase	0.0239749	0.083473	0.083473
Echinococcus multilocularis	serine threonine protein kinase	0.0636785	0.333576	0.333576
Schistosoma mansoni	unc-13 (munc13)	0.0227177	0.0755536	0.0755536
Onchocerca volvulus		0.090497	0.502513	1
Loa Loa (eye worm)	hypothetical protein	0.0217985	0.0697637	0.106748
Loa Loa (eye worm)	hypothetical protein	0.0502761	0.249151	0.381235
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0509412	0.25334	0.387645
Schistosoma mansoni	serine/threonine protein kinase	0.085477	0.47089	0.47089
Loa Loa (eye worm)	hypothetical protein	0.114472	0.653536	1
Trichomonas vaginalis	AGC family protein kinase	0.0248577	0.089034	1
Echinococcus granulosus	N chimaerin	0.0280758	0.109306	0.109306
Brugia malayi	p70 ribosomal S6 kinase beta	0.0239749	0.083473	0.163158
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0239749	0.083473	0.127725
Onchocerca volvulus		0.0227177	0.0755536	0.00738589
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0173866	0.041972	0.041972
Echinococcus multilocularis	tyrosine protein kinase shark	0.169473	1	1
Schistosoma mansoni	tyrosine kinase	0.0259938	0.0961907	0.0961907
Echinococcus multilocularis	insulin receptor	0.0173866	0.041972	0.041972
Schistosoma mansoni	rac gtpase activating protein	0.0217985	0.0697637	0.0697637
Loa Loa (eye worm)	TK/CSK protein kinase	0.0159361	0.0328348	0.0502418
Echinococcus multilocularis	epidermal growth factor receptor	0.0280333	0.109038	0.109038
Schistosoma mansoni	tyrosine kinase	0.0506576	0.251554	0.251554
Echinococcus granulosus	insulin receptor	0.0173866	0.041972	0.041972
Echinococcus multilocularis	tyrosine protein kinase csk	0.0159361	0.0328348	0.0328348
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.085477	0.47089	0.47089
Echinococcus granulosus	Diacylglycerol kinase theta	0.0217985	0.0697637	0.0697637
Echinococcus granulosus	tyrosine protein kinase csk	0.0159361	0.0328348	0.0328348
Loa Loa (eye worm)	hypothetical protein	0.090497	0.502513	0.768913
Echinococcus granulosus	protein kinase c eta type	0.0217985	0.0697637	0.0697637
Schistosoma mansoni	vav2	0.0289586	0.114867	0.114867
Echinococcus multilocularis	RNA directed DNA polymerase	0.0387844	0.176762	0.176762
Brugia malayi	SH2 domain containing protein	0.0222133	0.0723767	0.141469
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0248577	0.089034	0.136234
Echinococcus granulosus	c src tyrosine kinase	0.0246202	0.087538	0.087538
Loa Loa (eye worm)	hypothetical protein	0.112296	0.639827	0.979023
Brugia malayi	C1-like domain containing protein	0.0727397	0.390655	0.763581
Loa Loa (eye worm)	hypothetical protein	0.0217985	0.0697637	0.106748
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0727397	0.390655	0.597755
Echinococcus granulosus	protein kinase c epsilon type	0.0919411	0.511609	0.511609
Schistosoma mansoni	atypical protein kinase C	0.0692602	0.368737	0.368737
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0248577	0.089034	0.5
Entamoeba histolytica	protein kinase, putative	0.0239749	0.083473	0.087061
Loa Loa (eye worm)	hypothetical protein	0.0217985	0.0697637	0.106748
Brugia malayi	diacylglycerol kinase	0.0217985	0.0697637	0.136361
Schistosoma mansoni	protein kinase C mu	0.0217985	0.0697637	0.0697637
Echinococcus granulosus	protein kinase C gamma type	0.0636785	0.333576	0.333576
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0239749	0.083473	0.083473
Schistosoma mansoni	serine/threonine protein kinase	0.0239749	0.083473	0.083473
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0239749	0.083473	0.127725
Loa Loa (eye worm)	SH2 domain-containing protein	0.0201738	0.0595291	0.0910877
Loa Loa (eye worm)	Ras association domain family 1 isoform A	0.0217985	0.0697637	0.106748
Trichomonas vaginalis	AGC family protein kinase	0.0239749	0.083473	0.429661
Loa Loa (eye worm)	TK/INSR protein kinase	0.0173866	0.041972	0.0642229
Schistosoma mansoni	tyrosine kinase	0.0246202	0.087538	0.087538
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0280758	0.109306	0.109306
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0239749	0.083473	0.083473
Echinococcus granulosus	unc 13 munc13	0.0227177	0.0755536	0.0755536
Brugia malayi	Protein kinase domain containing protein	0.0173866	0.041972	0.0820393
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0239749	0.083473	0.083473
Entamoeba histolytica	protein kinase, putative	0.0248577	0.089034	0.122376
Brugia malayi	Ras association domain family 1 isoform A	0.0217985	0.0697637	0.136361
Brugia malayi	Protein kinase domain containing protein	0.0224636	0.0739531	0.14455
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0239749	0.083473	0.083473
Echinococcus multilocularis	c src tyrosine kinase	0.0246202	0.087538	0.087538
Brugia malayi	diacylglycerol kinase	0.0217985	0.0697637	0.136361
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0173866	0.041972	0.041972
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.0280758	0.109306	0.109306
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0387844	0.176762	0.176762
Trichomonas vaginalis	AGC family protein kinase	0.0248577	0.089034	1
Echinococcus granulosus	epidermal growth factor receptor	0.0506576	0.251554	0.251554
Brugia malayi	RhoGAP domain containing protein	0.0217985	0.0697637	0.136361
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0227177	0.0755536	0.0755536
Loa Loa (eye worm)	hypothetical protein	0.060583	0.314077	0.48058
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0239749	0.083473	0.127725
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0239749	0.083473	0.127725
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0467964	0.227231	1
Schistosoma mansoni	tyrosine kinase	0.163195	0.960458	0.960458
Brugia malayi	protein kinase C II.	0.0919411	0.511609	1
Loa Loa (eye worm)	hypothetical protein	0.0502761	0.249151	0.381235
Echinococcus granulosus	epidermal growth factor receptor	0.0280333	0.109038	0.109038
Entamoeba histolytica	protein kinase, putative	0.0248577	0.089034	0.122376
Brugia malayi	Protein kinase domain containing protein	0.0248577	0.089034	0.174027
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0239749	0.083473	0.127725
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0280333	0.109038	0.109038
Onchocerca volvulus		0.0502761	0.249151	0.410973
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0239749	0.083473	0.083473
Echinococcus granulosus	tyrosine protein kinase csk	0.0159361	0.0328348	0.0328348
Schistosoma mansoni	hypothetical protein	0.0217985	0.0697637	0.0697637
Echinococcus multilocularis	protein kinase c iota type	0.0671034	0.35515	0.35515
Loa Loa (eye worm)	hypothetical protein	0.0217985	0.0697637	0.106748
Loa Loa (eye worm)	hypothetical protein	0.0217985	0.0697637	0.106748
Loa Loa (eye worm)	hypothetical protein	0.0227177	0.0755536	0.115607
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0919411	0.511609	0.782832
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0239749	0.083473	0.127725
Echinococcus granulosus	RNA directed DNA polymerase	0.0387844	0.176762	0.176762
Loa Loa (eye worm)	hypothetical protein	0.0387844	0.176762	0.27047
Loa Loa (eye worm)	RasGEF domain-containing protein	0.0217985	0.0697637	0.106748
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0239749	0.083473	0.083473
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0459503	0.221902	0.339541
Schistosoma mansoni	diacylglycerol kinase theta	0.0217985	0.0697637	0.0697637
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0727397	0.390655	0.763581
Onchocerca volvulus		0.0720747	0.386465	0.730209
Schistosoma mansoni	tyrosine kinase	0.0259938	0.0961907	0.0961907
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0280758	0.109306	0.109306
Brugia malayi	Furin-like cysteine rich region family protein	0.0506576	0.251554	0.491692
Schistosoma mansoni	serine/threonine protein kinase	0.0919411	0.511609	0.511609
Trichomonas vaginalis	AGC family protein kinase	0.0248577	0.089034	1
Echinococcus multilocularis	tyrosine protein kinase csk	0.0159361	0.0328348	0.0328348
Brugia malayi	Protein kinase domain containing protein	0.0239749	0.083473	0.163158
Echinococcus granulosus	raf serine:threonine protein kinase	0.0238381	0.0826113	0.0826113
Trichomonas vaginalis	AGC family protein kinase	0.0248577	0.089034	1
Schistosoma mansoni	protein kinase C mu	0.0727397	0.390655	0.390655
Loa Loa (eye worm)	hypothetical protein	0.0217985	0.0697637	0.106748
Schistosoma mansoni	serine/threonine protein kinase	0.0224636	0.0739531	0.0739531
Loa Loa (eye worm)	hypothetical protein	0.090497	0.502513	0.768913
Brugia malayi	RhoGAP domain containing protein	0.0280758	0.109306	0.213651
Echinococcus granulosus	tyrosine protein kinase shark	0.169473	1	1
Loa Loa (eye worm)	raf kinase	0.0217985	0.0697637	0.106748
Brugia malayi	RhoGEF domain containing protein	0.0217985	0.0697637	0.136361
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0403686	0.186741	0.28574
Schistosoma mansoni	serine/threonine protein kinase	0.0239749	0.083473	0.083473
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0280758	0.109306	0.109306
Echinococcus multilocularis	protein kinase c epsilon type	0.0919411	0.511609	0.511609
Loa Loa (eye worm)	hypothetical protein	0.0729575	0.392027	0.599854
Echinococcus granulosus	Protein kinase C brain isozyme	0.085477	0.47089	0.47089
Schistosoma mansoni	diacylglycerol kinase theta	0.0217985	0.0697637	0.0697637
Trichomonas vaginalis	AGC family protein kinase	0.0248577	0.089034	1
Schistosoma mansoni	serine/threonine kinase	0.0239749	0.083473	0.083473
Echinococcus multilocularis	Rac GTPase activating protein 1	0.0217985	0.0697637	0.0697637
Schistosoma mansoni	tyrosine kinase	0.0280333	0.109038	0.109038
Echinococcus multilocularis	protein kinase c eta type	0.0217985	0.0697637	0.0697637
Echinococcus granulosus	serine:threonine protein kinase N2	0.0459136	0.22167	0.22167
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0224636	0.0739531	0.0739531
Brugia malayi	Protein kinase domain containing protein	0.0239749	0.083473	0.163158
Loa Loa (eye worm)	hypothetical protein	0.090497	0.502513	0.768913
Echinococcus multilocularis	tyrosine protein kinase csk	0.0159361	0.0328348	0.0328348

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 49 nM	In vitro antimalarial activity in chloroquine sensitive Plasmodium falciparum (NF54)	ChEMBL.	9526568
IC50 (functional)	= 49 nM	In vitro antimalarial activity in chloroquine sensitive Plasmodium falciparum (NF54)	ChEMBL.	9526568

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	9526568

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 305798