TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 362.417 | Formula: C20H26O6
H donors: 3 H acceptors: 6 LogP: 0.52 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: O=C[C@]12CCCC([C@H]2[C@@H](C(=O)[C@]23[C@H]1[C@@H](O)C[C@H]([C@H]2O)C(=C)C3=O)O)(C)C
InChi: 1S/C20H26O6/c1-9-10-7-11(22)13-19(8-21)6-4-5-18(2,3)14(19)12(23)17(26)20(13,15(9)24)16(10)25/h8,10-14,16,22-23,25H,1,4-7H2,2-3H3/t10-,11-,12-,13-,14+,16+,19+,20-/m0/s1
InChiKey: FXRPURAFXBTHQC-IMRIKLNESA-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
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0082	0.4418	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0814	0.3432
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.002	0.0814	0.0814
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0082	0.4418	1
Loa Loa (eye worm)	hypothetical protein	0.0158	0.8878	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0814	0.3432
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0814	0.3432
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0082	0.4418	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0814	0.3432
Brugia malayi	ImpB/MucB/SamB family protein	0.0047	0.2373	0.2672
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0814	0.3432
Echinococcus granulosus	dna polymerase kappa	0.002	0.0814	0.0589
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0033	0.1558	0.3528
Schistosoma mansoni	terminal deoxycytidyl transferase	0.002	0.0814	0.0814
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0814	0.3432
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.002	0.0814	0.0917
Brugia malayi	Bloom's syndrome protein homolog	0.0025	0.1102	0.1241
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0814	0.3432
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0814	0.3432
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0082	0.4418	0.5
Leishmania major	DNA polymerase eta, putative	0.0047	0.2373	1
Schistosoma mansoni	DNA helicase recq5	0.001	0.024	0.024
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.001	0.024	0.027
Trypanosoma brucei	DNA polymerase eta, putative	0.0047	0.2373	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0082	0.4418	1
Trichomonas vaginalis	DNA helicase recq1, putative	0.0025	0.1102	1
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0814	0.3432
Trichomonas vaginalis	DNA polymerase eta, putative	0.002	0.0814	0.579
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0022	0.0924	0.2091
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0082	0.4418	0.4281
Giardia lamblia	DINP protein human, muc B family	0.002	0.0814	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0814	0.3432
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.001	0.024	0.027
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0054	0.2769	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0448	0.1887
Onchocerca volvulus		0.0158	0.8878	0.5
Echinococcus granulosus	bloom syndrome protein	0.0025	0.1102	0.0884
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0028	0.1282	0.2902
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.002	0.0814	0.0589
Mycobacterium ulcerans	DNA polymerase IV	0.002	0.0814	0.1843
Schistosoma mansoni	DNA helicase recq1	0.001	0.024	0.024
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0814	0.3432
Loa Loa (eye worm)	RecQ helicase	0.0025	0.1102	0.1241
Leishmania major	DNA polymerase kappa, putative	0.002	0.0814	0.3432
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.002	0.0814	0.3432
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0054	0.2769	1
Schistosoma mansoni	peptidase Clp (S14 family)	0.0082	0.4418	0.4418
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.024	0.0543
Schistosoma mansoni	blooms syndrome DNA helicase	0.002	0.0793	0.0793
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0814	0.3432
Trypanosoma cruzi	DNA polymerase eta, putative	0.0047	0.2373	1
Trypanosoma brucei	unspecified product	0.002	0.0814	0.3432
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0082	0.4418	1
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.001	0.024	0.027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.2373	0.2672
Schistosoma mansoni	hypothetical protein	0.0178	1	1
Brugia malayi	hypothetical protein	0.0158	0.8878	1
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.001	0.024	0.0543
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0814	0.3432
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0448	0.1887
Schistosoma mansoni	hypothetical protein	0.0178	1	1
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.0418	0.1762
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0017	0.0627	0.1418
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.002	0.0814	0.0589
Trichomonas vaginalis	DNA helicase recq, putative	0.0025	0.1102	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0448	0.1887
Trypanosoma cruzi	DNA polymerase eta, putative	0.0033	0.1558	0.6568
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.0418	0.1762
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0082	0.4418	1
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0082	0.4418	0.5
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.0418	0.1762
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0082	0.4418	0.4281
Echinococcus multilocularis	bloom syndrome protein	0.0025	0.1102	0.0884
Leishmania major	DNA polymerase eta, putative	0.0033	0.1558	0.6568
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0814	0.3432
Brugia malayi	ImpB/MucB/SamB family protein	0.002	0.0814	0.0917
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0814	0.3432
Entamoeba histolytica	deoxycytidyl transferase, putative	0.002	0.0814	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.024	0.027
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0082	0.4418	1
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0814	0.3432
Echinococcus granulosus	dna polymerase eta	0.0047	0.2373	0.2185
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0054	0.2769	0.4744
Schistosoma mansoni	DNA polymerase eta	0.0047	0.2373	0.2373
Loa Loa (eye worm)	hypothetical protein	0.0082	0.4418	0.4976
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0028	0.1282	0.2902
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0082	0.4418	0.5
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0017	0.0615	0.1392
Toxoplasma gondii	hypothetical protein	0.0028	0.1282	0.2902
Loa Loa (eye worm)	hypothetical protein	0.0127	0.7026	0.7914
Trypanosoma brucei	unspecified product	0.0014	0.0448	0.1887
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0082	0.4418	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0814	0.3432
Trypanosoma brucei	unspecified product	0.0014	0.0448	0.1887
Echinococcus granulosus	peptidase Clp S14 family	0.0054	0.2769	0.2592
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.002	0.0814	0.579
Echinococcus multilocularis	dna polymerase kappa	0.002	0.0814	0.0589
Echinococcus multilocularis	geminin	0.0178	1	1
Echinococcus multilocularis	dna polymerase eta	0.0047	0.2373	0.2185
Mycobacterium ulcerans	DNA polymerase IV	0.002	0.0814	0.1843
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.024	0.0543
Brugia malayi	Probable ClpP-like protease	0.0082	0.4418	0.4976
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0054	0.2769	0.2592
Giardia lamblia	Sgs1 DNA helicase, putative	0.001	0.024	0.2945

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1 uM	Cytotoxicity against human K562 cells after 48 hrs	ChEMBL.	17665952
IC50 (functional)	= 1 uM	Cytotoxicity against human K562 cells after 48 hrs	ChEMBL.	17665952
IC50 (functional)	= 4.5 uM	Cytotoxicity against human HepG2 cells after 48 hrs	ChEMBL.	17665952
IC50 (functional)	= 4.5 uM	Cytotoxicity against human HepG2 cells after 48 hrs	ChEMBL.	17665952
IC50 (functional)	> 10 uM	Cytotoxicity against human MKN45 cells after 48 hrs	ChEMBL.	17665952
IC50 (functional)	> 10 uM	Cytotoxicity against human MKN45 cells after 48 hrs	ChEMBL.	17665952

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	17665952

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

PubChem: 23626809

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 504057