TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 304.381 | Formula: C18H24O4
H donors: 2 H acceptors: 3 LogP: 4.38 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC(=CCCC1(C)CCc2c(O1)c(C(=O)C)c(cc2O)O)C
InChi: 1S/C18H24O4/c1-11(2)6-5-8-18(4)9-7-13-14(20)10-15(21)16(12(3)19)17(13)22-18/h6,10,20-21H,5,7-9H2,1-4H3
InChiKey: HSXJSGFNLXNYIW-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

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
Brugia malayi	hypothetical protein	0.0036	0.0022	0.0028
Echinococcus multilocularis	potassium voltage gated channel subfamily KQT	0.0442	0.1657	0.2341
Brugia malayi	Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog	0.0981	0.3831	0.5418
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.2514	1	0.5
Brugia malayi	thymidylate synthase	0.1786	0.7068	1
Echinococcus granulosus	potassium voltage gated channel subfamily KQT	0.0442	0.1657	0.2341
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0077	0.019	0.0266
Chlamydia trachomatis	dihydrofolate reductase	0.0728	0.281	1
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0728	0.281	0.3871
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0054	0.0097	0.0133
Echinococcus granulosus	c src tyrosine kinase	0.0054	0.0097	0.0133
Schistosoma mansoni	tyrosine kinase	0.0054	0.0097	0.0137
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0054	0.0097	0.0133
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0121	0.0171
Brugia malayi	SRC-1	0.0054	0.0097	0.0133
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0728	0.281	0.3905
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0077	0.019	0.5
Loa Loa (eye worm)	hypothetical protein	0.0077	0.019	0.0266
Entamoeba histolytica	hypothetical protein	0.0036	0.0022	1
Mycobacterium tuberculosis	Hypothetical protein	0.0849	0.3299	0.4604
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0054	0.0097	0.0133
Echinococcus granulosus	potassium channel KvQLT family member kqt 1	0.0981	0.3831	0.5418
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.1786	0.7068	1
Schistosoma mansoni	tyrosine kinase	0.0054	0.0097	0.0137
Echinococcus granulosus	NCK adaptor protein	0.0047	0.0069	0.0095
Entamoeba histolytica	hypothetical protein	0.0036	0.0022	1
Schistosoma mansoni	tyrosine kinase	0.0054	0.0097	0.0137
Brugia malayi	Probable ClpP-like protease	0.0077	0.019	0.0266
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0054	0.0097	0.0133
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0054	0.0097	0.0133
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0054	0.0097	0.0133
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.2514	1	1
Loa Loa (eye worm)	thymidylate synthase	0.1786	0.7068	1
Loa Loa (eye worm)	SRC-1	0.0054	0.0097	0.0133
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0054	0.0097	0.0133
Echinococcus granulosus	dihydrofolate reductase	0.0728	0.281	0.3974
Loa Loa (eye worm)	dihydrofolate reductase	0.0728	0.281	0.3974
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0728	0.281	0.3905
Mycobacterium ulcerans	thymidylate synthase	0.1786	0.7068	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0022	1
Brugia malayi	hypothetical protein	0.0849	0.3299	0.4666
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0054	0.0097	0.0133
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.1786	0.7068	1
Echinococcus multilocularis	thymidylate synthase	0.1786	0.7068	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0054	0.0097	0.0133
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.2514	1	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.006	0.0121	0.0167
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.006	0.0121	0.0167
Onchocerca volvulus		0.1786	0.7068	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0077	0.019	0.0154
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0054	0.0097	0.0133
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0047	0.0069	0.0095
Echinococcus granulosus	peptidase Clp S14 family	0.0051	0.0083	0.0114
Schistosoma mansoni	growth factor receptor-bound protein	0.0047	0.0069	0.0098
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0077	0.019	0.007
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0054	0.0097	0.0133
Schistosoma mansoni	tyrosine kinase	0.0031	0.0002	0.0003
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0047	0.0069	0.0098
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0047	0.0069	0.0095
Schistosoma mansoni	voltage-gated potassium channel KCNQ	0.0981	0.3831	0.5419
Echinococcus multilocularis	potassium voltage gated channel subfamily KQT	0.0981	0.3831	0.5418
Echinococcus multilocularis	dihydrofolate reductase	0.0728	0.281	0.3974
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0054	0.0097	0.0133
Brugia malayi	Sex muscle abnormal protein 5	0.0047	0.0069	0.0095
Brugia malayi	dihydrofolate reductase family protein	0.0728	0.281	0.3974
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0077	0.019	0.5
Schistosoma mansoni	hypothetical protein	0.0036	0.0022	0.0031
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0022	0.0031
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0054	0.0097	0.0137
Trichomonas vaginalis	conserved hypothetical protein	0.0849	0.3299	0.5
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0069	0.0095
Echinococcus multilocularis	NCK adaptor protein	0.0047	0.0069	0.0095
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0054	0.0097	0.0133
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0054	0.0097	0.0133
Entamoeba histolytica	hypothetical protein	0.0036	0.0022	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0077	0.019	0.007
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0077	0.019	0.0266
Schistosoma mansoni	tyrosine kinase	0.0031	0.0002	0.0003
Loa Loa (eye worm)	potassium voltage-gated channel subfamily Q member 5	0.0442	0.1657	0.2341
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0047	0.0069	0.0095
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0022	0.0028
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0051	0.0083	0.0114
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.2514	1	1
Loa Loa (eye worm)	hypothetical protein	0.0442	0.1657	0.2341
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0054	0.0097	0.0133
Loa Loa (eye worm)	voltage-gated potassium channel	0.0965	0.3764	0.5324
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0121	0.0171
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0054	0.0097	0.0133
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0077	0.019	0.01
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0054	0.0097	0.0133
Brugia malayi	Variant SH3 domain containing protein	0.0047	0.0069	0.0095
Schistosoma mansoni	growth factor receptor-bound protein	0.0047	0.0069	0.0098
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0054	0.0097	0.0133
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0054	0.0097	0.0133
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0077	0.019	0.01
Echinococcus multilocularis	c src tyrosine kinase	0.0054	0.0097	0.0133
Brugia malayi	Dihydrofolate reductase	0.0728	0.281	0.3974
Echinococcus granulosus	growth factor receptor bound protein 2	0.0047	0.0069	0.0095
Schistosoma mansoni	adapter molecule crk	0.0047	0.0069	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0442	0.1657	0.2341
Brugia malayi	Variant SH3 domain containing protein	0.0047	0.0069	0.0095
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.1786	0.7068	1
Schistosoma mansoni	peptidase Clp (S14 family)	0.0077	0.019	0.0269
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.2514	1	1
Schistosoma mansoni	dihydrofolate reductase	0.0728	0.281	0.3976
Schistosoma mansoni	nck2/grb4	0.0047	0.0069	0.0098
Echinococcus granulosus	thymidylate synthase	0.1786	0.7068	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0022	0.0028
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.006	0.0121	0.0054
Brugia malayi	Tyrosine-protein kinase abl-1	0.0054	0.0097	0.0133
Schistosoma mansoni	tyrosine kinase	0.0054	0.0097	0.0137
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0054	0.0097	0.0133

Activities

No activities found for this compound.

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: CHEMBL3331169

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 928596