TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 330.418 | Formula: C20H26O4
H donors: 1 H acceptors: 2 LogP: 4.36 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CC(C(=O)c1c(O)cc2c3c1OC1(C)CCC(C3C1)C(O2)(C)C)C
InChi: 1S/C20H26O4/c1-10(2)17(22)16-13(21)8-14-15-11-9-20(5,24-18(15)16)7-6-12(11)19(3,4)23-14/h8,10-12,21H,6-7,9H2,1-5H3
InChiKey: COMRWAQJXJEENM-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
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0175	0.2128	0.3203
Entamoeba histolytica	hypothetical protein	0.012	0.133	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0114	0.1249	1
Brugia malayi	RNA recognition motif domain containing protein	0.0408	0.5438	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0114	0.1249	0.5
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0175	0.2128	1
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.006	0.0488	0.2291
Brugia malayi	beta-lactamase family protein	0.0114	0.1249	0.2297
Loa Loa (eye worm)	hypothetical protein	0.0114	0.1249	0.2297
Schistosoma mansoni	hypothetical protein	0.0066	0.0568	0.0409
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0209	0.2604	0.4788
Loa Loa (eye worm)	RNA binding protein	0.0408	0.5438	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.012	0.133	0.1566
Trypanosoma cruzi	hypothetical protein, conserved	0.0114	0.1249	1
Brugia malayi	hypothetical protein	0.012	0.133	0.2446
Brugia malayi	MH2 domain containing protein	0.0121	0.1344	0.2472
Schistosoma mansoni	hypothetical protein	0.0066	0.0568	0.0409
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0114	0.1249	0.1399
Entamoeba histolytica	hypothetical protein	0.012	0.133	0.5
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0175	0.2128	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0115	0.1266	0.4744
Mycobacterium leprae	conserved hypothetical protein	0.0114	0.1249	0.4645
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0175	0.2128	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0568	0.1044
Echinococcus multilocularis	tumor protein p63	0.0352	0.4646	0.8375
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0115	0.1266	0.1433
Toxoplasma gondii	ABC1 family protein	0.0114	0.1249	0.5872
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0285	0.3687	0.6404
Schistosoma mansoni	tar DNA-binding protein	0.0408	0.5438	1
Trypanosoma brucei	hypothetical protein, conserved	0.0114	0.1249	1
Plasmodium vivax	hypothetical protein, conserved	0.0114	0.1249	0.5872
Schistosoma mansoni	tar DNA-binding protein	0.0408	0.5438	1
Mycobacterium leprae	Probable lipase LipE	0.0114	0.1249	0.4645
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0175	0.2128	1
Loa Loa (eye worm)	hypothetical protein	0.0114	0.1249	0.2297
Trichomonas vaginalis	esterase, putative	0.0114	0.1249	0.5
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0175	0.2128	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0114	0.1249	0.2297
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0209	0.2604	0.4788
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0175	0.2128	0.5
Schistosoma mansoni	hypothetical protein	0.0066	0.0568	0.0409
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0066	0.0568	0.1044
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0175	0.2128	1
Schistosoma mansoni	tar DNA-binding protein	0.0408	0.5438	1
Onchocerca volvulus		0.0114	0.1249	1
Onchocerca volvulus		0.0114	0.1249	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0121	0.1344	0.2472
Loa Loa (eye worm)	hypothetical protein	0.0114	0.1249	0.2297
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0115	0.1266	0.0019
Echinococcus granulosus	tar DNA binding protein	0.0408	0.5438	1
Entamoeba histolytica	hypothetical protein	0.012	0.133	0.5
Loa Loa (eye worm)	hypothetical protein	0.0114	0.1249	0.2297
Onchocerca volvulus		0.0114	0.1249	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0121	0.1344	0.2472
Schistosoma mansoni	thyroid hormone receptor	0.0285	0.3687	0.6551
Schistosoma mansoni	hypothetical protein	0.0264	0.3385	0.5957
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.012	0.133	0.1566
Schistosoma mansoni	hypothetical protein	0.0066	0.0568	0.0409
Brugia malayi	beta-lactamase	0.0114	0.1249	0.2297
Schistosoma mansoni	transcription factor LCR-F1	0.012	0.133	0.191
Brugia malayi	beta-lactamase family protein	0.0114	0.1249	0.2297
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0408	0.5438	1
Loa Loa (eye worm)	hypothetical protein	0.0143	0.1661	0.3055
Schistosoma mansoni	thyroid hormone receptor	0.0285	0.3687	0.6551
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0175	0.2128	0.3203
Loa Loa (eye worm)	hypothetical protein	0.0209	0.2604	0.4788
Loa Loa (eye worm)	hypothetical protein	0.0175	0.2128	0.3913
Brugia malayi	Probable ClpP-like protease	0.0175	0.2128	0.3913
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0115	0.1266	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0114	0.1249	0.2297
Brugia malayi	TAR-binding protein	0.0408	0.5438	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0114	0.1249	0.5
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0175	0.2128	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.036	0.0663
Entamoeba histolytica	hypothetical protein	0.012	0.133	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0209	0.2604	0.4788
Trichomonas vaginalis	penicillin-binding protein, putative	0.0114	0.1249	0.5
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0175	0.2128	1
Schistosoma mansoni	tar DNA-binding protein	0.0408	0.5438	1
Leishmania major	hypothetical protein, conserved	0.0114	0.1249	1
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0175	0.2128	0.5
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.006	0.0488	0.2291
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0264	0.3385	0.5785
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0114	0.1249	0.2297
Brugia malayi	Latrophilin receptor protein 2	0.0066	0.0568	0.1044
Toxoplasma gondii	hypothetical protein	0.006	0.0488	0.2291
Brugia malayi	RNA binding protein	0.0408	0.5438	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0066	0.0568	0.1044
Loa Loa (eye worm)	TAR-binding protein	0.0408	0.5438	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0114	0.1249	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0408	0.5438	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0114	0.1249	0.1399
Schistosoma mansoni	hypothetical protein	0.012	0.133	0.191
Schistosoma mansoni	tar DNA-binding protein	0.0408	0.5438	1
Echinococcus granulosus	tumor protein p63	0.0352	0.4646	0.8375
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0114	0.1249	0.1751
Schistosoma mansoni	peptidase Clp (S14 family)	0.0175	0.2128	0.3481
Loa Loa (eye worm)	hypothetical protein	0.0114	0.1249	0.2297
Brugia malayi	latrophilin 2 splice variant baaae	0.0143	0.1661	0.3055
Loa Loa (eye worm)	beta-lactamase	0.0114	0.1249	0.2297
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0114	0.1249	0.1751
Echinococcus granulosus	peptidase Clp S14 family	0.0115	0.1266	0.1433
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0175	0.2128	1
Schistosoma mansoni	hypothetical protein	0.0143	0.1661	0.2562
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0264	0.3385	0.5785
Trichomonas vaginalis	penicillin-binding protein, putative	0.0114	0.1249	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	> 100 uM	Cytotoxicity against mock-infected human MT4 cells assessed as reduction in cell viability after 96 hrs by MTT assay	ChEMBL.	26358281
MIC (functional)	> 1 mg/L	Antibacterial activity against Escherichia coli DSM 1103	ChEMBL.	26358281

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: CHEMBL3613754

Bibliographic References

No literature references available for this target.

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Detailed information for compound 2102790