TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 510.791 | Formula: C34H54O3
H donors: 1 H acceptors: 2 LogP: 9.37 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC/C=C(/C)\CC[C@](Cc1ccc2c(c1)C(O)C)(C)OC(=O)C)C)C
InChi: 1S/C34H54O3/c1-23(2)11-9-13-25(4)31-16-17-32-29-15-14-28(21-30(29)26(5)35)22-33(7,37-27(6)36)20-18-24(3)12-10-19-34(31,32)8/h12,14-15,21,23,25-26,31-32,35H,9-11,13,16-20,22H2,1-8H3/b24-12-/t25-,26?,31-,32+,33+,34-/m1/s1
InChiKey: CQOHHIQCEVNEMJ-PTULRISESA-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 granulosus	ATP dependent DNA helicase Q1	0.0021	0.0267	0.0249
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0022	0.0289	0.0448
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.0267	0.0249
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0021	0.0267	0.0249
Trypanosoma cruzi	trypanothione reductase, putative	0.0063	0.1318	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0011	0.001	0.0077
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0022	0.0289	0.0448
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.0533	0.2712
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.024	0.0098
Brugia malayi	Pre-SET motif family protein	0.0032	0.0533	0.0394
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0022	0.0289	0.2191
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0022	0.0289	0.213
Entamoeba histolytica	recQ family DNA helicase	0.0011	0.001	0.0381
Loa Loa (eye worm)	glutathione reductase	0.0063	0.1318	0.1309
Brugia malayi	Bloom's syndrome protein homolog	0.0021	0.0267	0.0125
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0533	0.0523
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0267	0.0125
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0022	0.0289	0.2191
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0022	0.0289	0.0448
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0267	0.0125
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0022	0.0289	0.2191
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0022	0.0289	0.0448
Schistosoma mansoni	ap endonuclease	0.002	0.024	0.1825
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.002	0.024	0.1761
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.002	0.024	0.8998
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0533	0.2712
Loa Loa (eye worm)	RecQ helicase	0.0021	0.0267	0.0257
Mycobacterium tuberculosis	Probable oxidoreductase	0.0022	0.0289	0.0448
Loa Loa (eye worm)	hypothetical protein	0.041	1	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0022	0.0289	0.2191
Schistosoma mansoni	ap endonuclease	0.002	0.024	0.1825
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0022	0.0289	0.0448
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0022	0.0289	0.0049
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0022	0.0289	0.213
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0267	0.0257
Plasmodium falciparum	thioredoxin reductase	0.0063	0.1318	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0533	0.4042
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0063	0.1318	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0022	0.0289	0.5
Trypanosoma cruzi	trypanothione reductase, putative	0.0022	0.0289	0.213
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.002	0.024	0.1761
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0022	0.0289	0.213
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0022	0.0289	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0063	0.1318	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0022	0.0289	0.213
Brugia malayi	glutathione reductase	0.0063	0.1318	0.1191
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0021	0.0267	0.0249
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0022	0.0289	1
Plasmodium vivax	glutathione reductase, putative	0.0063	0.1318	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.001	0.00000000021638
Echinococcus granulosus	thioredoxin glutathione reductase	0.0063	0.1318	1
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0022	0.0289	0.0448
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0022	0.0289	0.213
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0022	0.0289	0.213
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0022	0.0289	0.0147
Plasmodium falciparum	thioredoxin reductase	0.0022	0.0289	0.0448
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0021	0.0267	0.0249
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.024	0.8268
Trichomonas vaginalis	DNA helicase recq, putative	0.0021	0.0267	0.0046
Trichomonas vaginalis	set domain proteins, putative	0.0251	0.6008	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0032	0.0533	0.4042
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0021	0.0267	0.0257
Trichomonas vaginalis	DNA helicase recq1, putative	0.0021	0.0267	0.0046
Schistosoma mansoni	blooms syndrome DNA helicase	0.0011	0.001	0.0077
Treponema pallidum	NADH oxidase	0.0022	0.0289	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0022	0.0289	0.0448
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0022	0.0289	1
Trichomonas vaginalis	glutathione reductase, putative	0.0022	0.0289	0.0084
Leishmania major	trypanothione reductase	0.0063	0.1318	1
Schistosoma mansoni	DNA helicase recq1	0.0021	0.0267	0.2028
Schistosoma mansoni	DNA helicase recq5	0.0021	0.0267	0.2028
Toxoplasma gondii	thioredoxin reductase	0.0063	0.1318	1
Brugia malayi	Pre-SET motif family protein	0.022	0.5248	0.5179
Echinococcus multilocularis	bloom syndrome protein	0.0021	0.0267	0.0249
Plasmodium falciparum	glutathione reductase	0.0022	0.0289	0.0448
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.0533	0.2712
Loa Loa (eye worm)	hypothetical protein	0.0131	0.3015	0.3008
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0022	0.0289	0.0448
Plasmodium falciparum	glutathione reductase	0.0063	0.1318	1
Entamoeba histolytica	recQ family helicase, putative	0.0021	0.0267	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0267	0.2028
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0267	0.2028
Toxoplasma gondii	NADPH-glutathione reductase	0.0022	0.0289	0.2191
Plasmodium vivax	thioredoxin reductase, putative	0.0063	0.1318	1
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0022	0.0289	0.0448
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0022	0.0289	0.213
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0022	0.0289	0.5
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0022	0.0289	0.0448
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0022	0.0289	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0032	0.0533	0.4042
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.0267	0.0249
Loa Loa (eye worm)	hypothetical protein	0.041	1	1
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.0267	0.1966
Trypanosoma brucei	trypanothione reductase	0.0063	0.1318	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0533	0.4042
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0022	0.0289	0.0448
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0022	0.0289	0.0448
Giardia lamblia	Sgs1 DNA helicase, putative	0.0021	0.0267	0.0027
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0533	0.4042
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0021	0.0267	0.0249
Onchocerca volvulus		0.0251	0.6008	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0022	0.0289	0.0448
Trichomonas vaginalis	DNA helicase recq, putative	0.0021	0.0267	0.0046
Echinococcus granulosus	bloom syndrome protein	0.0021	0.0267	0.0249
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0022	0.0289	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0504	0.2442
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0011	0.001	0.0077
Trichomonas vaginalis	mercuric reductase, putative	0.0022	0.0289	0.0084
Toxoplasma gondii	exonuclease III APE	0.002	0.024	0.1825
Loa Loa (eye worm)	thioredoxin reductase	0.0063	0.1318	0.1309
Brugia malayi	Protein kinase domain containing protein	0.0131	0.3015	0.2913
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0021	0.0267	0.0249
Brugia malayi	Thioredoxin reductase	0.0063	0.1318	0.1191
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.024	0.1825
Plasmodium vivax	SET domain protein, putative	0.0032	0.0533	0.4042
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.022	0.5248	0.5243
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0022	0.0289	0.0448
Brugia malayi	Fibroblast growth factor family protein	0.041	1	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0022	0.0289	0.0448
Giardia lamblia	Hypothetical protein	0.041	1	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0022	0.0289	0.213
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.024	0.023

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 30 uM	Inhibitory concentration to human cell division cycle 25B (Cdc25B)	ChEMBL.	15026048
IC50 (binding)	> 30 uM	Inhibitory concentration to human cell division cycle 25B (Cdc25B)	ChEMBL.	15026048
Selectivity (binding)	> 30 uM	Selectivity against protein tyrosine phosphatase 1B	ChEMBL.	15026048
Selectivity (binding)	> 30 uM	Selectivity against protein phosphatase 2A	ChEMBL.	15026048
Selectivity (binding)	> 30 uM	Selectivity against protein tyrosine phosphatase alpha	ChEMBL.	15026048
Selectivity (binding)	> 30 uM	Selectivity against protein tyrosine phosphatase 1B	ChEMBL.	15026048
Selectivity (binding)	> 30 uM	Selectivity against protein phosphatase 2A	ChEMBL.	15026048
Selectivity (binding)	> 30 uM	Selectivity against protein tyrosine phosphatase alpha	ChEMBL.	15026048

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: CHEMBL45251

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 63711