TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 356.455 | Formula: C22H28O4
H donors: 2 H acceptors: 3 LogP: 6.37 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1C(=O)CCCCCCCCc1ccc(cc1)O)O
InChi: 1S/C22H28O4/c1-26-21-12-8-11-20(25)22(21)19(24)10-7-5-3-2-4-6-9-17-13-15-18(23)16-14-17/h8,11-16,23,25H,2-7,9-10H2,1H3
InChiKey: RIAGDOZDWVDTRR-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
Schistosoma mansoni	hypothetical protein	0.0079	0.212	0.2095
Echinococcus multilocularis	tar DNA binding protein	0.014	0.4485	1
Brugia malayi	RNA recognition motif domain containing protein	0.014	0.4485	0.4224
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0049	0.097	0.2162
Schistosoma mansoni	hypothetical protein	0.0036	0.0484	0.0455
Loa Loa (eye worm)	MH2 domain-containing protein	0.0263	0.9271	0.9234
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0049	0.097	1
Brugia malayi	isocitrate dehydrogenase	0.0049	0.097	0.0543
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0049	0.097	0.1364
Schistosoma mansoni	tar DNA-binding protein	0.014	0.4485	0.4468
Brugia malayi	Latrophilin receptor protein 2	0.0036	0.0484	0.0035
Trichomonas vaginalis	glutaminase, putative	0.0282	1	1
Schistosoma mansoni	tar DNA-binding protein	0.014	0.4485	0.4468
Brugia malayi	MH2 domain containing protein	0.0263	0.9271	0.9236
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0115	0.3529	0.3199
Leishmania major	hypothetical protein, conserved	0.0207	0.7107	1
Echinococcus granulosus	tar DNA binding protein	0.014	0.4485	1
Schistosoma mansoni	tar DNA-binding protein	0.014	0.4485	0.4468
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0049	0.097	0.1364
Echinococcus granulosus	GPCR family 2	0.0036	0.0484	0.108
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0025	0.0031	0.0069
Trypanosoma cruzi	hypothetical protein, conserved	0.0207	0.7107	1
Loa Loa (eye worm)	glutaminase	0.0282	1	1
Leishmania major	hypothetical protein, conserved	0.0055	0.1206	0.1697
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0036	0.0484	0.108
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0025	0.0031	0.0069
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0049	0.097	0.1364
Brugia malayi	TAR-binding protein	0.014	0.4485	0.4224
Schistosoma mansoni	tar DNA-binding protein	0.014	0.4485	0.4468
Loa Loa (eye worm)	RNA binding protein	0.014	0.4485	0.4204
Plasmodium vivax	ataxin-2 like protein, putative	0.0055	0.1206	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0115	0.3529	0.3223
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0049	0.097	0.2162
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0049	0.097	0.2162
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0036	0.0484	0.108
Schistosoma mansoni	hypothetical protein	0.0036	0.0484	0.0455
Loa Loa (eye worm)	hypothetical protein	0.0115	0.3529	0.3199
Loa Loa (eye worm)	TAR-binding protein	0.014	0.4485	0.4204
Trypanosoma cruzi	PAB1-binding protein , putative	0.0055	0.1206	0.1697
Brugia malayi	RNA binding protein	0.014	0.4485	0.4224
Schistosoma mansoni	glutaminase	0.0282	1	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0055	0.1206	0.0385
Loa Loa (eye worm)	hypothetical protein	0.0055	0.1206	0.0758
Trypanosoma brucei	hypothetical protein, conserved	0.0207	0.7107	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0036	0.0484	0.108
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0036	0.0484	0.0035
Brugia malayi	Isocitrate dehydrogenase	0.0049	0.097	0.0543
Loa Loa (eye worm)	transcription factor SMAD2	0.0263	0.9271	0.9234
Brugia malayi	latrophilin 2 splice variant baaae	0.0079	0.212	0.1748
Trypanosoma cruzi	hypothetical protein, conserved	0.0207	0.7107	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0049	0.097	0.051
Mycobacterium ulcerans	glutaminase	0.0282	1	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0055	0.1206	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0049	0.097	0.2162
Schistosoma mansoni	hypothetical protein	0.0036	0.0484	0.0455
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0115	0.3529	0.3223
Schistosoma mansoni	hypothetical protein	0.0036	0.0484	0.0455
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0049	0.097	0.2162
Schistosoma mansoni	tar DNA-binding protein	0.014	0.4485	0.4468
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0049	0.097	0.0942
Plasmodium falciparum	ataxin-2 like protein, putative	0.0055	0.1206	1
Echinococcus multilocularis	GPCR, family 2	0.0036	0.0484	0.108
Loa Loa (eye worm)	glutaminase 2	0.0282	1	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0055	0.1206	0.1697
Echinococcus multilocularis	isocitrate dehydrogenase	0.0049	0.097	0.2162
Toxoplasma gondii	LsmAD domain-containing protein	0.0055	0.1206	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0036	0.0484	0.108
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.014	0.4485	0.4204
Loa Loa (eye worm)	hypothetical protein	0.0079	0.212	0.1719
Brugia malayi	hypothetical protein	0.0055	0.1206	0.0791

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	< 32 ug ml-1	Antimicrobial activity against Candida albicans 3153 after 24 hrs by agar dilution method	ChEMBL.	1955885
MIC (functional)	< 32 ug ml-1	Antimicrobial activity against Candida albicans 3110 after 24 hrs by agar dilution method	ChEMBL.	1955885
MIC (functional)	< 32 ug ml-1	Antimicrobial activity against Candida albicans ATCC 12301 after 24 hrs by agar dilution method	ChEMBL.	1955885

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: CHEMBL491789

Bibliographic References

No literature references available for this target.

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Detailed information for compound 993277