TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 287.31 | Formula: C16H17NO4
H donors: 2 H acceptors: 2 LogP: 0.73 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: O[C@@H]1C=C[C@]23[C@H](C1)N(C[C@H]2O)Cc1c3cc2OCOc2c1
InChi: 1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/t10-,14+,15-,16+/m1/s1
InChiKey: KWAOMPWGIIXDPH-NWLYGAKOSA-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	0.0363187	0.264243	0.261166
Trypanosoma cruzi	Serine/threonine-protein kinase NEK17, putative	0.000882119	0	0.5
Brugia malayi	p70 ribosomal S6 kinase beta	0.0219257	0.156918	0.252232
Trypanosoma cruzi	Serine/threonine-protein kinase NEK17, putative	0.000882119	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0222874	0.159615	1
Echinococcus granulosus	Diacylglycerol kinase theta	0.0174976	0.123898	0.203189
Loa Loa (eye worm)	hypothetical protein	0.00351649	0.019644	0.0155438
Loa Loa (eye worm)	RasGEF domain-containing protein	0.0174976	0.123898	0.120234
Loa Loa (eye worm)	hypothetical protein	0.0340091	0.247021	0.243871
Brugia malayi	RhoGAP domain containing protein	0.0177159	0.125526	0.200397
Brugia malayi	Hr1 repeat family protein	0.0219257	0.156918	0.252232
Loa Loa (eye worm)	hypothetical protein	0.0174976	0.123898	0.120234
Schistosoma mansoni	protein kinase C mu	0.0174976	0.123898	0.203189
Echinococcus granulosus	serine:threonine protein kinase N2	0.0219257	0.156918	0.25734
Echinococcus granulosus	NDR protein kinase	0.0219257	0.156918	0.25734
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0214053	0.153037	0.95879
Onchocerca volvulus		0.0183583	0.130316	0.0227889
Schistosoma mansoni	serine/threonine kinase	0.0219257	0.156918	0.25734
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0219257	0.156918	0.25734
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0766028	0.564633	0.925977
Schistosoma mansoni	serine/threonine protein kinase	0.0219257	0.156918	0.25734
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0180181	0.127779	0.209553
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0177159	0.125526	0.205858
Entamoeba histolytica	protein kinase, putative	0.0219257	0.156918	0.496642
Brugia malayi	Ras association domain family 1 isoform A	0.0174976	0.123898	0.197709
Schistosoma mansoni	serine/threonine protein kinase	0.0219257	0.156918	0.25734
Trypanosoma cruzi	Serine/threonine-protein kinase NEK21, putative	0.000882119	0	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0180181	0.127779	0.209553
Entamoeba histolytica	diacylglycerol kinase, putative	0.0174976	0.123898	0.392136
Entamoeba histolytica	PH domain containing protein kinase, putative	0.043254	0.315957	1
Loa Loa (eye worm)	hypothetical protein	0.0174976	0.123898	0.120234
Brugia malayi	C1-like domain containing protein	0.0341679	0.248205	0.402969
Schistosoma mansoni	serine/threonine protein kinase	0.0180181	0.127779	0.209553
Trichomonas vaginalis	AGC family protein kinase	0.0222874	0.159615	1
Loa Loa (eye worm)	hypothetical protein	0.0183583	0.130316	0.126679
Schistosoma mansoni	unc-13 (munc13)	0.0183583	0.130316	0.213714
Echinococcus multilocularis	protein kinase c eta type	0.0174976	0.123898	0.203189
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0219257	0.156918	0.25734
Entamoeba histolytica	protein kinase, putative	0.00138117	0.00372132	0.0117779
Brugia malayi	protein kinase C II.	0.0826559	0.609769	1
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0222874	0.159615	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0219257	0.156918	0.25734
Loa Loa (eye worm)	hypothetical protein	0.0161498	0.113848	0.110142
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0166703	0.117729	0.114039
Brugia malayi	RhoGAP domain containing protein	0.0174976	0.123898	0.197709
Trichomonas vaginalis	AGC family protein kinase	0.0219257	0.156918	0.983105
Schistosoma mansoni	serine/threonine protein kinase	0.0826559	0.609769	1
Echinococcus granulosus	RNA directed DNA polymerase	0.0363187	0.264243	0.433349
Schistosoma mansoni	unc-13 (munc13)	0.0183583	0.130316	0.213714
Plasmodium vivax	calcium-dependent protein kinase 7, putative	0.000882119	0	0.5
Trypanosoma cruzi	NEK family Serine/threonine-protein kinase, putative	0.000882119	0	0.5
Trichomonas vaginalis	Involucrin, putative	0.00351649	0.019644	0.123071
Schistosoma mansoni	serine/threonine protein kinase	0.0219257	0.156918	0.25734
Entamoeba histolytica	diacylglycerol kinase, putative	0.0174976	0.123898	0.392136
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0206893	0.147697	0.242218
Schistosoma mansoni	protein kinase C mu	0.0341679	0.248205	0.407047
Loa Loa (eye worm)	Ras association domain family 1 isoform A	0.0174976	0.123898	0.120234
Loa Loa (eye worm)	raf kinase	0.0174976	0.123898	0.120234
Loa Loa (eye worm)	hypothetical protein	0.0174976	0.123898	0.120234
Entamoeba histolytica	protein kinase, putative	0.0222874	0.159615	0.505177
Leishmania major	protein kinase, putative,serine/threonine protein kinase, putative	0.000882119	0	0.5
Echinococcus multilocularis	calcium activated potassium channel	0.0011997	0.00236812	0.00388364
Echinococcus multilocularis	myotubularin protein 13	0.0178593	0.126595	0.207611
Echinococcus granulosus	N chimaerin	0.0177159	0.125526	0.205858
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0219257	0.156918	0.153392
Echinococcus multilocularis	RNA directed DNA polymerase	0.0363187	0.264243	0.433349
Loa Loa (eye worm)	hypothetical protein	0.13056	0.966981	0.966842
Schistosoma mansoni	serine/threonine protein kinase	0.0766028	0.564633	0.925977
Trichomonas vaginalis	AGC family protein kinase	0.0222874	0.159615	1
Brugia malayi	Variant SH3 domain containing protein	0.0206893	0.147697	0.237007
Echinococcus multilocularis	N chimaerin	0.0177159	0.125526	0.205858
Echinococcus multilocularis	unc 13 (munc13)	0.0183583	0.130316	0.213714
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0174976	0.123898	0.203189
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0177159	0.125526	0.205858
Loa Loa (eye worm)	hypothetical protein	0.0031814	0.0171452	0.0130346
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.020471	0.14607	0.142498
Echinococcus granulosus	raf serine:threonine protein kinase	0.0174976	0.123898	0.203189
Onchocerca volvulus		0.0340091	0.247021	0.184282
Schistosoma mansoni	serine/threonine protein kinase	0.0766028	0.564633	0.925977
Trypanosoma cruzi	Protein kinase B	0.000882119	0	0.5
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0177159	0.125526	0.121869
Schistosoma mansoni	rac gtpase activating protein	0.0174976	0.123898	0.203189
Brugia malayi	protein kinase C3,putative	0.0180181	0.127779	0.204117
Brugia malayi	Protein kinase domain containing protein	0.0219257	0.156918	0.252232
Schistosoma mansoni	serine/threonine protein kinase	0.0219257	0.156918	0.25734
Leishmania major	protein kinase, putative	0.000882119	0	0.5
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0341679	0.248205	0.402969
Toxoplasma gondii	diacylglycerol kinase, putative	0.0174976	0.123898	0.789575
Loa Loa (eye worm)	hypothetical protein	0.0174976	0.123898	0.120234
Loa Loa (eye worm)	hypothetical protein	0.134988	1	1
Trypanosoma cruzi	NIMA-related kinase, putative	0.000882119	0	0.5
Brugia malayi	Protein kinase domain containing protein	0.0180181	0.127779	0.204117
Loa Loa (eye worm)	hypothetical protein	0.113063	0.836505	0.835821
Entamoeba histolytica	protein kinase, putative	0.0219257	0.156918	0.496642
Echinococcus granulosus	calcium activated potassium channel	0.0011997	0.00236812	0.00388364
Loa Loa (eye worm)	hypothetical protein	0.0336475	0.244324	0.241164
Schistosoma mansoni	diacylglycerol kinase theta	0.0174976	0.123898	0.203189
Echinococcus granulosus	serine:threonine protein kinase N2	0.0428923	0.313261	0.513736
Trichomonas vaginalis	AGC family protein kinase	0.0222874	0.159615	1
Echinococcus granulosus	Rac GTPase activating protein 1	0.0174976	0.123898	0.203189
Trypanosoma cruzi	Serine/threonine-protein kinase NEK21, putative	0.000882119	0	0.5
Schistosoma mansoni	hypothetical protein	0.0174976	0.123898	0.203189
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0219257	0.156918	0.153392
Toxoplasma gondii	AGC kinase	0.0219257	0.156918	1
Leishmania major	serine/threonine-protein kinase a, putative	0.000882119	0	0.5
Echinococcus granulosus	protein kinase c iota type	0.0394234	0.287394	0.471316
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0183583	0.130316	0.213714
Entamoeba histolytica	hypothetical protein	0.0174976	0.123898	0.392136
Schistosoma mansoni	diacylglycerol kinase theta	0.0174976	0.123898	0.203189
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.0206893	0.147697	0.242218
Loa Loa (eye worm)	hypothetical protein	0.0538164	0.394719	0.392188
Trichomonas vaginalis	AGC family protein kinase	0.0219257	0.156918	0.983105
Loa Loa (eye worm)	hypothetical protein	0.0178593	0.126595	0.122942
Schistosoma mansoni	vav2	0.0210509	0.150394	0.246641
Loa Loa (eye worm)	hypothetical protein	0.0029631	0.0155174	0.0114001
Echinococcus multilocularis	protein kinase c epsilon type	0.0826559	0.609769	1
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0219257	0.156918	0.153392
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0219257	0.156918	0.25734
Echinococcus granulosus	intersectin 2	0.00108379	0.00150383	0.00246623
Echinococcus granulosus	Protein kinase C brain isozyme	0.0766028	0.564633	0.925977
Echinococcus granulosus	tyrosine protein kinase Lyn	0.000951633	0.000518353	0.000850081
Loa Loa (eye worm)	hypothetical protein	0.113063	0.836505	0.835821
Schistosoma mansoni	atypical protein kinase C	0.0394234	0.287394	0.471316
Leishmania major	rac serine-threonine kinase, putative,protein kinase, putative	0.000882119	0	0.5
Echinococcus multilocularis	protein kinase c iota type	0.0394234	0.287394	0.471316
Brugia malayi	Protein kinase c protein 2	0.0551975	0.405018	0.661906
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0826559	0.609769	0.608137
Echinococcus multilocularis	Rac GTPase activating protein 1	0.0174976	0.123898	0.203189
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0222874	0.159615	0.1561
Loa Loa (eye worm)	hypothetical protein	0.0174976	0.123898	0.120234
Brugia malayi	Protein kinase domain containing protein	0.0219257	0.156918	0.252232
Echinococcus multilocularis	Diacylglycerol kinase theta	0.0174976	0.123898	0.203189
Entamoeba histolytica	protein kinase, putative	0.0222874	0.159615	0.505177
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0642976	0.472875	0.775499
Brugia malayi	Protein kinase domain containing protein	0.0222874	0.159615	0.256685
Echinococcus granulosus	unc 13 munc13	0.0183583	0.130316	0.213714
Trichomonas vaginalis	AGC family protein kinase	0.0222874	0.159615	1
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0180181	0.127779	0.124131
Brugia malayi	diacylglycerol kinase	0.0174976	0.123898	0.197709
Loa Loa (eye worm)	hypothetical protein	0.0174976	0.123898	0.120234
Leishmania major	protein kinase, putative	0.000882119	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0222874	0.159615	1
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0219257	0.156918	0.153392
Echinococcus granulosus	protein kinase c eta type	0.0174976	0.123898	0.203189
Echinococcus multilocularis	intersectin 2	0.00108379	0.00150383	0.00246623
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0219257	0.156918	0.25734
Schistosoma mansoni	protein kinase C	0.0183583	0.130316	0.213714
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0219257	0.156918	0.153392
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0219257	0.156918	0.153392
Echinococcus granulosus	myotubularin protein 13	0.0178593	0.126595	0.207611
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0363187	0.264243	0.433349
Entamoeba histolytica	protein kinase, putative	0.00138117	0.00372132	0.0117779
Brugia malayi	diacylglycerol kinase	0.0174976	0.123898	0.197709
Trypanosoma cruzi	NIMA-related kinase, putative	0.000882119	0	0.5
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.000882119	0	0.5
Echinococcus granulosus	protein kinase C gamma type	0.0591052	0.434157	0.712001
Trypanosoma cruzi	serine/threonine-protein kinase NRKB, putative	0.000882119	0	0.5
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0219257	0.156918	0.25734
Brugia malayi	Pleckstrin Homology Domain	0.0178593	0.126595	0.202162
Echinococcus granulosus	protein kinase c epsilon type	0.0826559	0.609769	1
Leishmania major	folate/biopterin transporter, putative	0.000882119	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0222874	0.159615	1
Echinococcus multilocularis	serine threonine protein kinase	0.0591052	0.434157	0.712001
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0219257	0.156918	0.25734
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0180181	0.127779	0.209553
Plasmodium falciparum	calcium-dependent protein kinase 7	0.000882119	0	0.5
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0219257	0.156918	0.25734
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0376999	0.274542	0.271508
Trypanosoma cruzi	serine/threonine protein kinase, putative	0.000882119	0	0.5
Onchocerca volvulus		0.113063	0.836505	1
Onchocerca volvulus		0.0336475	0.244324	0.180551
Loa Loa (eye worm)	hypothetical protein	0.0161498	0.113848	0.110142
Brugia malayi	Prion-like-	0.00351649	0.019644	0.0255597
Loa Loa (eye worm)	hypothetical protein	0.113063	0.836505	0.835821
Trichomonas vaginalis	AGC family protein kinase	0.0219257	0.156918	0.983105
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0341679	0.248205	0.245061
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0183583	0.130316	0.213714
Brugia malayi	RhoGEF domain containing protein	0.0175078	0.123974	0.197835
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.000882119	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0222874	0.159615	1
Schistosoma mansoni	serine/threonine protein kinase	0.0174976	0.123898	0.203189

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 13.2 uM	Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum F-32 Tanzania assessed as inhibition of parasitemia after 3 days	ChEMBL.	22910226

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	22910226

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: CHEMBL2087241

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1660308