TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 386.395 | Formula: C21H22O7
H donors: 3 H acceptors: 4 LogP: 4.5 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCCCc1c(oc2c(c1=O)c(O)c(c(c2)OC)OC)c1ccc(c(c1)O)O
InChi: 1S/C21H22O7/c1-4-5-6-12-18(24)17-15(10-16(26-2)21(27-3)19(17)25)28-20(12)11-7-8-13(22)14(23)9-11/h7-10,22-23,25H,4-6H2,1-3H3
InChiKey: GACVRTSXUTUTCB-UHFFFAOYSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	arachidonate 5-lipoxygenase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	arachidonate 5 lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma japonicum	ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma japonicum	IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing	Get druggable targets OG5_127482	All targets in OG5_127482
Echinococcus multilocularis	arachidonate 5 lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma mansoni	lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma mansoni	lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482

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
Plasmodium vivax	unspecified product	0.0035	0.1211	0.3366
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0135	0.9372	0.9372
Echinococcus granulosus	cathepsin L cysteine protease	0.0035	0.1211	0.0923
Brugia malayi	Cathepsin L-like precursor	0.0044	0.197	0.2102
Schistosoma mansoni	lipoxygenase	0.01	0.6501	0.6501
Brugia malayi	Cathepsin L-like precursor	0.0064	0.3597	0.3838
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0064	0.3597	0.3838
Brugia malayi	Papain family cysteine protease containing protein	0.0064	0.3597	0.3838
Brugia malayi	cathepsin B-like cysteine proteinase	0.0135	0.9372	1
Echinococcus multilocularis	cathepsin L	0.0035	0.1211	0.0923
Brugia malayi	Papain family cysteine protease containing protein	0.0035	0.1211	0.1292
Leishmania major	cathepsin L-like protease	0.0064	0.3597	1
Brugia malayi	Cathepsin L-like precursor	0.0064	0.3597	0.3838
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0033	0.1083	0.1156
Schistosoma mansoni	rab6-interacting	0.0024	0.0317	0.0317
Brugia malayi	Cathepsin L-like precursor	0.0064	0.3597	0.3838
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0064	0.3597	1
Leishmania major	cathepsin L-like protease	0.0064	0.3597	1
Onchocerca volvulus		0.0044	0.197	0.504
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.3597	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0064	0.3597	0.3388
Trypanosoma cruzi	cysteine proteinase, putative	0.0035	0.1211	0.1292
Leishmania major	cathepsin L-like protease	0.0064	0.3597	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.3597	1
Toxoplasma gondii	cathepsin CPL	0.0064	0.3597	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0064	0.3597	1
Loa Loa (eye worm)	doublecortin family protein	0.0024	0.0317	0.0338
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0064	0.3597	1
Onchocerca volvulus		0.0064	0.3597	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0064	0.3597	1
Entamoeba histolytica	cysteine proteinase, putative	0.0064	0.3597	1
Echinococcus multilocularis	cysteine protease	0.0064	0.3597	0.3388
Schistosoma mansoni	polycystin 1-related	0.0024	0.0317	0.0317
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0064	0.3597	1
Plasmodium vivax	vivapain-3	0.0035	0.1211	0.3366
Echinococcus multilocularis	cysteine protease	0.0064	0.3597	0.3388
Brugia malayi	Cathepsin L-like precursor	0.0064	0.3597	0.3838
Onchocerca volvulus		0.0064	0.3597	1
Schistosoma mansoni	rab6-interacting	0.0024	0.0317	0.0317
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0135	0.9372	0.9372
Entamoeba histolytica	cysteine proteinase, putative	0.0044	0.197	0.3182
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0135	0.9372	1
Schistosoma mansoni	lipoxygenase	0.0142	1	1
Loa Loa (eye worm)	cysteine protease	0.0064	0.3597	0.3838
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0064	0.3597	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0064	0.3597	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.3597	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0044	0.197	0.2102
Giardia lamblia	Cathepsin B precursor	0.0052	0.2611	0.5
Onchocerca volvulus	Cathepsin L homolog	0.0064	0.3597	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.3597	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0052	0.2611	0.6338
Loa Loa (eye worm)	hypothetical protein	0.0044	0.197	0.2102
Trypanosoma cruzi	cysteine peptidase, putative	0.0035	0.1211	0.1292
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0052	0.2611	0.2786
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.3597	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0064	0.3597	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0044	0.197	0.197
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0064	0.3597	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0035	0.1211	0.1211
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.197	0.3956
Trypanosoma cruzi	cysteine peptidase, putative	0.0064	0.3597	0.3838
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0317	0.0338
Leishmania major	cathepsin L-like protease	0.0064	0.3597	1
Brugia malayi	Doublecortin family protein	0.0024	0.0317	0.0338
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0052	0.2611	0.5868
Schistosoma mansoni	voltage-gated potassium channel	0.0036	0.1332	0.1332
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0035	0.1211	0.2726
Brugia malayi	Cathepsin L-like precursor	0.0064	0.3597	0.3838
Leishmania major	cysteine peptidase A (CPA)	0.0064	0.3597	1
Loa Loa (eye worm)	cathepsin B	0.0052	0.2611	0.2786
Leishmania major	cathepsin L-like protease	0.0064	0.3597	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.1211	0.1136
Giardia lamblia	Cathepsin B precursor	0.0052	0.2611	0.5
Echinococcus multilocularis	cathepsin L cysteine protease	0.0064	0.3597	0.3388
Entamoeba histolytica	cysteine proteinase, putative	0.0064	0.3597	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.3597	1
Echinococcus granulosus	cathepsin L	0.0035	0.1211	0.0923
Plasmodium vivax	vivapain-2	0.0064	0.3597	1
Onchocerca volvulus		0.0064	0.3597	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0726	0.0774
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0064	0.3597	1
Brugia malayi	cathepsin L-like precursor	0.0044	0.197	0.2102
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0033	0.1083	0.0792
Echinococcus granulosus	cathepsin b	0.0135	0.9372	0.9352
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.3597	1
Onchocerca volvulus		0.0064	0.3597	1
Echinococcus granulosus	cysteine protease	0.0035	0.1211	0.0923
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0317	0.0338
Onchocerca volvulus	Cathepsin L homolog	0.0064	0.3597	1
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3597	0.3838
Schistosoma mansoni	cathepsin F (C01 family)	0.0064	0.3597	0.3597
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0052	0.2611	0.2611
Brugia malayi	Cathepsin L-like precursor	0.0044	0.197	0.2102
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.3597	1
Echinococcus granulosus	cathepsin l1	0.0064	0.3597	0.3388
Schistosoma mansoni	voltage-gated potassium channel	0.0036	0.1332	0.1332
Onchocerca volvulus		0.0064	0.3597	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0033	0.1083	0.0792
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0064	0.3597	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0064	0.3597	0.3838
Giardia lamblia	Cathepsin B precursor	0.0052	0.2611	0.5
Trypanosoma cruzi	cruzipain precursor, putative	0.0064	0.3597	0.3838
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0142	1	1
Plasmodium vivax	multidomain scavenger receptor, putative	0.0024	0.0317	0.0881
Echinococcus granulosus	cathepsin l1	0.0044	0.197	0.1708
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0064	0.3597	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0064	0.3597	0.3597
Echinococcus multilocularis	cathepsin b	0.0135	0.9372	0.9352
Leishmania major	cathepsin L-like protease	0.0064	0.3597	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.3597	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0064	0.3597	0.3838
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0064	0.3597	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.197	0.2102
Onchocerca volvulus	Cathepsin F homolog	0.0064	0.3597	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0064	0.3597	1
Plasmodium vivax	vivapain-2	0.0064	0.3597	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0135	0.9372	0.9372
Schistosoma mansoni	loxhd1	0.0024	0.0317	0.0317
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0044	0.197	0.2102
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0064	0.3597	1
Brugia malayi	Papain family cysteine protease containing protein	0.0035	0.1211	0.1292
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0035	0.1211	0.1211
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.1211	0.1136
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0064	0.3597	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0064	0.3597	0.3838
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0064	0.3597	0.3388
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.3597	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0035	0.1211	0.1292
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0064	0.3597	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0035	0.1211	0.1211
Entamoeba histolytica	cysteine protease, putative	0.0064	0.3597	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0064	0.3597	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0064	0.3597	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0064	0.3597	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0064	0.3597	1
Trypanosoma cruzi	cysteine protease, putative	0.0035	0.1211	0.1292
Echinococcus multilocularis	cathepsin L cysteine protease	0.0064	0.3597	0.3388
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0064	0.3597	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0064	0.3597	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.3597	1
Loa Loa (eye worm)	hypothetical protein	0.0135	0.9372	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0064	0.3597	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0035	0.1211	0.1292
Brugia malayi	Cathepsin L-like precursor	0.0064	0.3597	0.3838
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0064	0.3597	0.3388
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0064	0.3597	0.3388
Loa Loa (eye worm)	fibroinase	0.0064	0.3597	0.3838
Loa Loa (eye worm)	hypothetical protein	0.0044	0.197	0.2102
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0135	0.9372	0.9372
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0064	0.3597	1
Leishmania major	cathepsin L-like protease	0.0064	0.3597	1
Loa Loa (eye worm)	ctsf protein	0.0064	0.3597	0.3838
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0064	0.3597	1
Brugia malayi	hypothetical protein	0.0024	0.0317	0.0338
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0064	0.3597	1
Plasmodium vivax	vivapain-1	0.0035	0.1211	0.3366
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.197	0.3956
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0064	0.3597	1
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0033	0.1083	0.1156
Brugia malayi	hypothetical protein	0.0024	0.0317	0.0338
Echinococcus multilocularis	cathepsin b	0.0135	0.9372	0.9352
Schistosoma mansoni	hypothetical protein	0.0024	0.0317	0.0317
Onchocerca volvulus		0.0064	0.3597	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0064	0.3597	0.3838
Echinococcus granulosus	cathepsin b	0.0135	0.9372	0.9352
Onchocerca volvulus		0.0064	0.3597	1
Leishmania major	cathepsin L-like protease	0.0064	0.3597	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 265 nM	Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.	ChEMBL.	2066991
IC50 (binding)	= 265 nM	Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.	ChEMBL.	2066991

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

No external resources registered for this compound

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 111198