TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 437.613 | Formula: C25H43NO5
H donors: 3 H acceptors: 3 LogP: 5.97 Rotable bonds: 19
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCCCCCCC([C@@H](NC(=O)Cc1ccc(c(c1)OC)OC)CO)O
InChi: 1S/C25H43NO5/c1-4-5-6-7-8-9-10-11-12-13-14-22(28)21(19-27)26-25(29)18-20-15-16-23(30-2)24(17-20)31-3/h15-17,21-22,27-28H,4-14,18-19H2,1-3H3,(H,26,29)/t21-,22?/m0/s1
InChiKey: GJQQQGAYEBMGJL-HMTLIYDFSA-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
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0224	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.002	0.0088	0.0155
Schistosoma mansoni	retinoic acid receptor RXR	0.002	0.0088	0.0155
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0069	0.2485	1
Echinococcus granulosus	NAD dependent deacetylase sirtuin 1	0.0136	0.5708	1
Schistosoma mansoni	coup transcription factor	0.002	0.0088	0.0155
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.0018	0	0.5
Echinococcus multilocularis	nervana 2	0.0048	0.1445	0.2532
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.002	0.0088	0.0155
Echinococcus granulosus	FTZ F1 alpha	0.002	0.0088	0.0155
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0056	0.1857	0.1857
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.0018	0	0.5
Echinococcus granulosus	nervana 2	0.0078	0.2893	0.5068
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.002	0.0088	0.0155
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.002	0.0088	0.0155
Loa Loa (eye worm)	hypothetical protein	0.0118	0.4844	0.5942
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.0018	0	0.5
Entamoeba histolytica	hypothetical protein, conserved	0.0018	0	0.5
Plasmodium falciparum	transcriptional regulatory protein sir2a	0.0018	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.0088	0.0109
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.002	0.0088	0.0109
Onchocerca volvulus		0.002	0.0088	0.0055
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.002	0.0088	0.0155
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.002	0.0088	0.0155
Echinococcus granulosus	ecdysone induced protein 78C	0.002	0.0088	0.0155
Onchocerca volvulus		0.0078	0.2893	0.3514
Brugia malayi	steroid hormone receptor	0.002	0.0088	0.0109
Loa Loa (eye worm)	hypothetical protein	0.002	0.0088	0.0109
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0078	0.2893	0.5068
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0088	0.0155
Echinococcus multilocularis	plexin a4	0.0022	0.0211	0.0369
Schistosoma mansoni	steroid hormone receptor ad4bp	0.002	0.0088	0.0155
Brugia malayi	nuclear hormone receptor	0.002	0.0088	0.0109
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0224	1	1
Plasmodium falciparum	transcriptional regulatory protein sir2b	0.0018	0	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.002	0.0088	0.0155
Echinococcus multilocularis	FTZ F1 alpha	0.002	0.0088	0.0155
Schistosoma mansoni	sodium / potassium ATPase beta chain	0.0048	0.1445	0.2532
Giardia lamblia	NAD-dependent histone deacetylase Sir2	0.0136	0.5708	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0088	0.0109
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.002	0.0088	0.0155
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0088	0.0155
Loa Loa (eye worm)	hypothetical protein	0.002	0.0088	0.0109
Schistosoma mansoni	plexin	0.0019	0.0044	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0044	0.0054
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.002	0.0088	0.0155
Plasmodium vivax	hypothetical protein, conserved	0.0018	0	0.5
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0078	0.2893	0.5068
Schistosoma mansoni	RAR-like nuclear receptor	0.002	0.0088	0.0155
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0048	0.1445	0.2532
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0078	0.2893	0.5068
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0136	0.5708	1
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0088	0.0155
Schistosoma mansoni	chromatin regulatory protein sir2	0.0136	0.5708	1
Echinococcus granulosus	nervana 2	0.0078	0.2893	0.5068
Brugia malayi	ecdysteroid receptor	0.0186	0.8151	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.002	0.0088	0.0155
Echinococcus multilocularis	sodium:potassium transporting ATPase subunit	0.0078	0.2893	0.5068
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.002	0.0088	0.0155
Brugia malayi	Steroid receptor seven-up type 2	0.002	0.0088	0.0109
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0088	0.0109
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 1	0.0136	0.5708	1
Echinococcus granulosus	plexin a4	0.0022	0.0211	0.0369
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0046	0.1369	0.1369
Onchocerca volvulus	Bile acid receptor homolog	0.0186	0.8151	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0088	0.0109
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0088	0.0109
Loa Loa (eye worm)	hypothetical protein	0.0078	0.2893	0.3549
Echinococcus multilocularis	nervana 2	0.0078	0.2893	0.5068
Brugia malayi	NAD-dependent deacetylase SIRT1	0.0136	0.5708	0.7002
Echinococcus multilocularis	nervana 2	0.0078	0.2893	0.5068
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.002	0.0088	0.0155
Brugia malayi	nuclear receptor NHR-88	0.002	0.0088	0.0109
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.002	0.0088	0.0109
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.002	0.0088	0.0109
Loa Loa (eye worm)	plexin A	0.0022	0.0211	0.0258
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0046	0.1369	0.1369
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.002	0.0088	0.0109
Brugia malayi	Plexin repeat family protein	0.0019	0.0044	0.0054
Toxoplasma gondii	hypothetical protein	0.0053	0.1697	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.2893	0.3549
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.002	0.0088	0.0109
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.002	0.0088	0.0155
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.002	0.0088	0.0109
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.002	0.0088	0.0109
Brugia malayi	photoreceptor-specific nuclear receptor	0.002	0.0088	0.0109
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0088	0.0155
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0088	0.0109
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.002	0.0088	0.0109
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0078	0.2893	0.5068
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.002	0.0088	0.0155
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0155	0.6651	0.6651
Schistosoma mansoni	nuclear hormone receptor	0.002	0.0088	0.0155
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0046	0.1369	0.1369
Brugia malayi	Nuclear hormone receptor-like 1	0.002	0.0088	0.0109
Echinococcus granulosus	nervana 2	0.0048	0.1445	0.2532
Loa Loa (eye worm)	hypothetical protein	0.0186	0.8151	1
Loa Loa (eye worm)	hypothetical protein	0.0136	0.5708	0.7002
Onchocerca volvulus		0.0048	0.1445	0.1728
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.002	0.0088	0.0155
Loa Loa (eye worm)	steroid hormone receptor	0.002	0.0088	0.0109
Echinococcus multilocularis	ecdysone induced protein 78C	0.002	0.0088	0.0155
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.002	0.0088	0.0109
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.002	0.0088	0.0055
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0048	0.1445	0.2532
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0088	0.0109
Loa Loa (eye worm)	hypothetical protein	0.002	0.0088	0.0109
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.002	0.0088	0.0109
Mycobacterium ulcerans	hypothetical protein	0.0069	0.2485	1
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0155	0.6651	0.6651
Loa Loa (eye worm)	hypothetical protein	0.002	0.0088	0.0109
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.002	0.0088	0.0109
Echinococcus multilocularis	thyroid hormone receptor alpha	0.002	0.0088	0.0155
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0088	0.0155
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0078	0.2893	0.5068
Plasmodium vivax	NAD-dependent deacetylase, putative	0.0018	0	0.5
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0136	0.5708	1
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0046	0.1369	0.1369
Echinococcus multilocularis	nervana 2	0.0048	0.1445	0.2532
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0088	0.0155
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0078	0.2893	0.5068
Schistosoma mansoni	transmemberane protein	0.0078	0.2893	0.5068
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0136	0.5708	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.002	0.0088	0.0109
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.002	0.0088	0.0109
Onchocerca volvulus	Protein ultraspiracle homolog	0.002	0.0088	0.0055
Echinococcus granulosus	nervana 2	0.0048	0.1445	0.2532
Entamoeba histolytica	NAD-dependent deacetylase 1, putative	0.0018	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0088	0.0109
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0136	0.5708	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0224	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.002	0.0088	0.0109
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0088	0.0109
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0048	0.1445	0.2532
Brugia malayi	plexin A	0.0022	0.0211	0.0258
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0155	0.6651	0.6651
Echinococcus granulosus	sodium:potassium transporting ATPase subunit	0.0078	0.2893	0.5068

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 5.4 %	Cell cycle arrest in human A549 cells by accumulation at S phase after 72 hrs relative to control by flow cytometry	ChEMBL.	17081760
Activity (functional)	= 5.4 %	Cell cycle arrest in human A549 cells by accumulation at S phase after 72 hrs relative to control by flow cytometry	ChEMBL.	17081760
Activity (functional)	= 7 %	Cell cycle arrest in human A549 cells by accumulation at G2 phase after 72 hrs relative to control by flow cytometry	ChEMBL.	17081760
Activity (functional)	= 7 %	Cell cycle arrest in human A549 cells by accumulation at G2 phase after 72 hrs relative to control by flow cytometry	ChEMBL.	17081760
Activity (functional)	= 86.5 %	Cell cycle arrest in human A549 cells by accumulation at G0/G1 phase after 72 hrs relative to control by flow cytometry	ChEMBL.	17081760
Activity (functional)	= 86.5 %	Cell cycle arrest in human A549 cells by accumulation at G0/G1 phase after 72 hrs relative to control by flow cytometry	ChEMBL.	17081760
IC50 (ADMET)	= 20 uM	Cytotoxicity against human A549 cells after 72 hrs by MTT test	ChEMBL.	17081760
IC50 (ADMET)	= 20 uM	Cytotoxicity against human A549 cells after 72 hrs by MTT test	ChEMBL.	17081760

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 420568