TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 446.619 | Formula: C23H35KO6
H donors: 3 H acceptors: 5 LogP: 3.18 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CC[C@@H](C(=O)O[C@H]1CCC=C2[C@H]1[C@@H](CC[C@H](C[C@H](CC(=O)[O-])O)O)[C@H](C=C2)C)C.[K+]
InChi: 1S/C23H36O6.K/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27;/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27);/q;+1/p-1/t14-,15-,17+,18+,19-,20-,22-;/m0./s1
InChiKey: PZRGNIIWQLMVPQ-AGNATJBLSA-M

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
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.6832	0.6183
Trichomonas vaginalis	aldo/keto reductase, putative	0.0034	0.17	0.5
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0082	1	1
Echinococcus granulosus	aldo keto reductase	0.0034	0.17	0.17
Loa Loa (eye worm)	hypothetical protein	0.0055	0.5293	0.4329
Onchocerca volvulus		0.0034	0.17	0.5
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0064	0.6925	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0034	0.17	0.17
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0034	0.17	0.17
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0034	0.17	0.17
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.4118	0.2913
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0064	0.6925	1
Entamoeba histolytica	aldose reductase, putative	0.0034	0.17	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0034	0.17	0.17
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0064	0.6925	0.6925
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0082	1	1
Loa Loa (eye worm)	hypothetical protein	0.0082	1	1
Echinococcus multilocularis	aldo keto reductase	0.0034	0.17	0.17
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0034	0.17	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.6832	0.6183
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0064	0.6925	0.6294
Entamoeba histolytica	aldose reductase, putative	0.0034	0.17	0.5
Echinococcus multilocularis	aldo keto reductase	0.0034	0.17	0.17
Trypanosoma brucei	aldo-keto reductase, putative	0.0034	0.17	0.5
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0054	0.5118	0.5118
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0054	0.5118	0.6542
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0034	0.17	0.17
Trichomonas vaginalis	aldo-keto reductase, putative	0.0034	0.17	0.5
Trypanosoma cruzi	aldo/keto reductase, putative	0.0034	0.17	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0034	0.17	0.17
Trichomonas vaginalis	aldo-keto reductase, putative	0.0034	0.17	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0034	0.17	0.17
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.4118	0.4118
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.4118	0.2913
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0056	0.5525	0.4608
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0082	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0034	0.17	0.17
Echinococcus multilocularis	acetylcholinesterase	0.0081	0.9856	0.9856
Echinococcus multilocularis	aldo keto reductase	0.0034	0.17	0.17
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0034	0.17	0.17
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0054	0.5118	0.5118
Schistosoma mansoni	peptidase Clp (S14 family)	0.0082	1	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.9856	0.9827
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0082	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.4118	0.4118
Loa Loa (eye worm)	hypothetical protein	0.0055	0.5293	0.4329
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0034	0.17	0.17
Echinococcus granulosus	hypothetical protein	0.0034	0.17	0.17
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0034	0.17	0.17
Trichomonas vaginalis	aldo-keto reductase, putative	0.0034	0.17	0.5
Echinococcus granulosus	acetylcholinesterase	0.0081	0.9856	0.9856
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0082	1	0.5
Onchocerca volvulus		0.0034	0.17	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.4118	0.2913
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0064	0.6925	0.6294
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0082	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0034	0.17	0.17
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0081	0.9856	0.9827
Loa Loa (eye worm)	hypothetical protein	0.0081	0.9856	0.9827
Toxoplasma gondii	hypothetical protein	0.0055	0.5293	0.4933
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0064	0.6832	0.9824
Trichomonas vaginalis	aldo-keto reductase, putative	0.0034	0.17	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0034	0.17	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0034	0.17	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0034	0.17	0.17
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.4118	0.2913
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.4118	0.4118
Trypanosoma brucei	prostaglandin f synthase	0.0034	0.17	0.5
Onchocerca volvulus		0.0034	0.17	0.5
Brugia malayi	Carboxylesterase family protein	0.0081	0.9856	0.9827
Trypanosoma cruzi	aldo-keto reductase	0.0034	0.17	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0034	0.17	0.5
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0064	0.6832	0.6832
Trichomonas vaginalis	aldo-keto reductase, putative	0.0034	0.17	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0034	0.17	0.17
Loa Loa (eye worm)	hypothetical protein	0.0055	0.5293	0.4329
Trichomonas vaginalis	aldo-keto reductase, putative	0.0034	0.17	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0034	0.17	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0034	0.17	0.5
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0082	1	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0064	0.6832	0.659
Loa Loa (eye worm)	carboxylesterase	0.0081	0.9856	0.9827
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.6832	0.6183
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0064	0.6925	0.6294
Entamoeba histolytica	aldose reductase, putative	0.0034	0.17	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0034	0.17	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.0081	0.9856	0.9827
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0034	0.17	0.17
Trichomonas vaginalis	aldo/keto reductase, putative	0.0034	0.17	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0034	0.17	0.17
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.6832	0.6183
Echinococcus multilocularis	acetylcholinesterase	0.0081	0.9856	0.9856
Echinococcus granulosus	carboxylesterase 5A	0.0081	0.9856	0.9856
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0082	1	1
Echinococcus granulosus	acetylcholinesterase	0.0081	0.9856	0.9856
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0034	0.17	0.17
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0034	0.17	0.17
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0082	1	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0054	0.5118	0.6542
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.0055	0.5293	0.4329
Onchocerca volvulus		0.0034	0.17	0.5
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0082	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0034	0.17	0.17
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0064	0.6832	0.9824
Echinococcus multilocularis	carboxylesterase 5A	0.0081	0.9856	0.9856
Echinococcus granulosus	peptidase Clp S14 family	0.0054	0.5118	0.5118
Echinococcus granulosus	aldo keto reductase	0.0034	0.17	0.17
Toxoplasma gondii	aldose reductase, putative	0.0034	0.17	0.1064
Mycobacterium leprae	ATP-dependent Clp protease proteolytic subunit 1	0.0028	0.0712	0.0712
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0082	1	1
Onchocerca volvulus		0.0034	0.17	0.5
Onchocerca volvulus		0.0034	0.17	0.5
Giardia lamblia	Aldose reductase	0.0034	0.17	0.5
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0064	0.6925	0.6294
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0082	1	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0034	0.17	0.5
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0064	0.6832	0.6832
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0082	1	0.5
Brugia malayi	Carboxylesterase family protein	0.0081	0.9856	0.9827
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.6832	0.6183
Echinococcus multilocularis	aldo keto reductase	0.0034	0.17	0.17
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0034	0.17	0.17
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.4118	0.2913
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0034	0.17	0.17
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.4118	0.4118
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0034	0.17	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0034	0.17	0.5
Giardia lamblia	Aldose reductase	0.0034	0.17	0.5
Echinococcus granulosus	aldo keto reductase	0.0034	0.17	0.17
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0064	0.6925	0.6925

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 88.5 uM	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2	ChEMBL.	17502414
IC50 (functional)	> 200 uM	Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7	ChEMBL.	17502414
IC50 (functional)	> 200 uM	Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6	ChEMBL.	17502414
IC50 (functional)	> 200 uM	Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum IMT031	ChEMBL.	17502414
IC50 (functional)	> 200 uM	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Bre1	ChEMBL.	17502414
IC50 (functional)	> 200 uM	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FCR3	ChEMBL.	17502414

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: CHEMBL488344

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 988989