TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 536.783 | Formula: C32H56O6
H donors: 4 H acceptors: 5 LogP: 6.52 Rotable bonds: 20
Rule of 5 violations (Lipinski): 2
SMILES: CC(=O)OC[C@@]([C@@H](CC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CC[C@H](C(O)(C)C)O)\C)\C)/C)/C)O)(O)C
InChi: 1S/C32H56O6/c1-24(15-11-17-26(3)19-21-29(34)31(6,7)36)13-9-10-14-25(2)16-12-18-27(4)20-22-30(35)32(8,37)23-38-28(5)33/h13-14,17-18,29-30,34-37H,9-12,15-16,19-23H2,1-8H3/b24-13+,25-14+,26-17+,27-18+/t29-,30-,32+/m1/s1
InChiKey: NEHIFLHZEGCZTI-NOXODHDDSA-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
Leishmania major	phosphatidylinositol kinase related protein, putative	0.0022	0.0615	0.0576
Trypanosoma cruzi	trypanothione reductase, putative	0.0046	0.2411	0.2843
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0016	0.0159	0.5
Brugia malayi	Thioredoxin reductase	0.0046	0.2411	0.2843
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0022	0.0612	0.0572
Leishmania major	trypanothione reductase	0.0046	0.2411	0.2843
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0022	0.0612	0.0572
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0022	0.0612	0.0572
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0022	0.0612	0.0572
Schistosoma mansoni	serine/threonine protein kinase	0.0121	0.8078	0.8047
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0105	0.6825	0.8837
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0016	0.0159	0.5
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0121	0.8078	1
Plasmodium falciparum	thioredoxin reductase	0.0046	0.2411	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0022	0.0612	0.0572
Entamoeba histolytica	hypothetical protein	0.003	0.1228	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0105	0.6825	0.8837
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0.0159	0.5
Mycobacterium tuberculosis	Probable dehydrogenase	0.0105	0.6825	0.8837
Brugia malayi	glutathione reductase	0.0046	0.2411	0.2843
Echinococcus granulosus	mitogen activated protein kinase 3	0.0121	0.8078	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0016	0.0159	0.0197
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0022	0.0612	0.0572
Echinococcus granulosus	serine protein kinase ATM	0.003	0.1228	0.1349
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Trichomonas vaginalis	CMGC family protein kinase	0.0121	0.8078	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0022	0.0612	0.0758
Trypanosoma brucei	trypanothione reductase	0.0046	0.2411	0.2984
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.003	0.1228	0.1349
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0026	0.0911	0.0949
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0121	0.8078	1
Plasmodium vivax	glutathione reductase, putative	0.0046	0.2411	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0022	0.0612	0.0758
Treponema pallidum	NADH oxidase	0.0016	0.0159	0.5
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0116	0.7702	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0047	0.2457	0.2902
Loa Loa (eye worm)	phosphatidylinositol 3	0.0022	0.0612	0.0758
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Plasmodium vivax	thioredoxin reductase, putative	0.0046	0.2411	1
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0121	0.8078	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0022	0.0612	0.0758
Loa Loa (eye worm)	phosphatidylinositol 3	0.0022	0.0612	0.0758
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0121	0.8078	1
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0121	0.8078	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.003	0.1228	0.1349
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0022	0.0612	0.0758
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.003	0.1228	0.152
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0116	0.7702	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0022	0.0612	0.0572
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0016	0.0159	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0105	0.6825	0.8837
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0022	0.0615	0.0576
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0.0159	0.5
Loa Loa (eye worm)	thioredoxin reductase	0.0046	0.2411	0.2984
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.1228	0.152
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0121	0.8078	1
Toxoplasma gondii	NADPH-glutathione reductase	0.0016	0.0159	0.0197
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0016	0.0159	0.5
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0022	0.0612	0.0572
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0022	0.0612	0.0572
Plasmodium falciparum	glutathione reductase	0.0046	0.2411	1
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0121	0.8078	1
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0121	0.8078	1
Toxoplasma gondii	FATC domain-containing protein	0.003	0.1228	0.152
Trichomonas vaginalis	CMGC family protein kinase	0.0121	0.8078	1
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0016	0.0159	0.0197
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0022	0.0612	0.0572
Trichomonas vaginalis	mercuric reductase, putative	0.0016	0.0159	0.0197
Trypanosoma brucei	protein kinase, putative	0.0121	0.8078	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0022	0.0612	0.0572
Trichomonas vaginalis	glutathione reductase, putative	0.0016	0.0159	0.0197
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0022	0.0612	0.0572
Giardia lamblia	Kinase, CMGC MAPK	0.0121	0.8078	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0022	0.0612	0.0758
Mycobacterium tuberculosis	Probable oxidoreductase	0.0116	0.7702	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Trypanosoma cruzi	target of rapamycin kinase 3	0.0022	0.0612	0.0572
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0121	0.8078	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0116	0.7702	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0105	0.6825	0.8837
Loa Loa (eye worm)	glutathione reductase	0.0046	0.2411	0.2984
Echinococcus granulosus	mitogen activated protein kinase	0.0121	0.8078	1
Giardia lamblia	GTOR	0.0022	0.0612	0.0572
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0911	0.1127
Echinococcus multilocularis	mitogen activated protein kinase	0.0121	0.8078	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0121	0.8078	1
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0016	0.0159	0.0197
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.003	0.1228	0.1086
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0022	0.0612	0.0461
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0022	0.0612	0.0572
Echinococcus granulosus	thioredoxin glutathione reductase	0.0047	0.2457	0.2902
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0022	0.0612	0.0572
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0022	0.0612	0.0572
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Trichomonas vaginalis	CMGC family protein kinase	0.0121	0.8078	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0022	0.0612	0.0758
Mycobacterium tuberculosis	Probable reductase	0.0105	0.6825	0.8837
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Toxoplasma gondii	thioredoxin reductase	0.0046	0.2411	0.2984
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0016	0.0159	0.0197
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0016	0.0159	0.0197
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0046	0.2411	0.2985
Echinococcus multilocularis	serine protein kinase ATM	0.003	0.1228	0.1349
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0612	0.0758
Brugia malayi	MAP kinase sur-1	0.0121	0.8078	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0022	0.0612	0.0461
Trichomonas vaginalis	CMGC family protein kinase	0.0121	0.8078	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 55 uM	Antiplasmodial activity against chloroquine-sussceptible Plasmodium falciparum FCR3	ChEMBL.	18220356
IC50 (functional)	= 55 uM	Antiplasmodial activity against chloroquine-sussceptible Plasmodium falciparum FCR3	ChEMBL.	18220356
IC50 (functional)	= 137 uM	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1	ChEMBL.	18220356
IC50 (functional)	= 137 uM	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1	ChEMBL.	18220356

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: CHEMBL255487

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 507900