TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 391.463 | Formula: C23H25N3O3
H donors: 1 H acceptors: 4 LogP: 4.12 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CCCCc1ccc(cc1)OCCN(c1ccccn1)c1cccnc1
InChi: 1S/C23H25N3O3/c27-23(28)9-2-1-6-19-10-12-21(13-11-19)29-17-16-26(20-7-5-14-24-18-20)22-8-3-4-15-25-22/h3-5,7-8,10-15,18H,1-2,6,9,16-17H2,(H,27,28)
InChiKey: HEHSOBHKNYLCNM-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
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0064	0.1011	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0061	0.0884	0.1179
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0408	0.0544
Trypanosoma cruzi	DNA polymerase eta, putative	0.0115	0.2971	0.2971
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0143	0.0143
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0061	0.0884	0.0884
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0408	0.1374
Trypanosoma brucei	DNA polymerase IV, putative	0.0061	0.0884	0.0884
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0061	0.0884	0.8747
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.1011	0.1011
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0041	0.0114	0.0114
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0334	0.1124
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0295	1	1
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0064	0.1011	0.1011
Mycobacterium ulcerans	DNA polymerase IV	0.0061	0.0884	0.1941
Schistosoma mansoni	DNA polymerase eta	0.0115	0.2971	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0061	0.0884	0.0884
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0061	0.0884	0.0884
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0061	0.0884	1
Echinococcus granulosus	dna polymerase kappa	0.0061	0.0884	0.1179
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0143	0.0143
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0408	0.1374
Schistosoma mansoni	hypothetical protein	0.0047	0.0334	0.1124
Trichomonas vaginalis	DNA polymerase eta, putative	0.0061	0.0884	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0072	0.1325	0.1325
Echinococcus multilocularis	dna polymerase kappa	0.0061	0.0884	0.1179
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0038	0	0.5
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0064	0.1011	0.3403
Trypanosoma brucei	unspecified product	0.0042	0.0143	0.0143
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0139	0.3941	0.3941
Echinococcus granulosus	survival motor neuron protein 1	0.0231	0.7504	1
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0061	0.0884	0.0884
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0064	0.1011	0.1348
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0041	0.0114	0.0114
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0155	0.4556	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0061	0.0884	0.1179
Trypanosoma brucei	DNA polymerase kappa, putative	0.0061	0.0884	0.0884
Leishmania major	DNA polymerase kappa, putative	0.0061	0.0884	0.0884
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0061	0.0884	0.0884
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0064	0.1011	0.1348
Brugia malayi	hypothetical protein	0.0231	0.7504	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0115	0.2971	0.396
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.1011	0.1011
Trypanosoma brucei	DNA polymerase kappa, putative	0.0061	0.0884	0.0884
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0139	0.3941	0.3941
Loa Loa (eye worm)	hypothetical protein	0.0115	0.2971	0.396
Leishmania major	DNA polymerase eta, putative	0.0072	0.1325	0.1325
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0408	0.1374
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0408	0.0544
Trypanosoma brucei	DNA polymerase kappa, putative	0.0061	0.0884	0.0884
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0408	0.0544
Trypanosoma brucei	DNA polymerase IV, putative	0.0061	0.0884	0.0884
Trypanosoma brucei	DNA polymerase kappa, putative	0.0061	0.0884	0.0884
Giardia lamblia	DINP protein human, muc B family	0.0061	0.0884	0.5
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0064	0.1011	0.1348
Trypanosoma brucei	DNA polymerase kappa, putative	0.0061	0.0884	0.0884
Echinococcus multilocularis	dna polymerase eta	0.0115	0.2971	0.396
Toxoplasma gondii	hypothetical protein	0.0048	0.0352	0.2658
Onchocerca volvulus	Huntingtin homolog	0.0126	0.3415	1
Brugia malayi	hypothetical protein	0.0126	0.3415	0.4552
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0061	0.0884	0.2976
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0041	0.0114	0.0114
Mycobacterium ulcerans	DNA polymerase IV	0.0061	0.0884	0.1941
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.1011	0.1011
Trypanosoma brucei	DNA polymerase kappa, putative	0.0061	0.0884	0.0884
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0408	0.0544
Brugia malayi	ImpB/MucB/SamB family protein	0.0061	0.0884	0.1179
Mycobacterium ulcerans	hypothetical protein	0.0155	0.4556	1
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0295	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0061	0.0884	0.0884
Trypanosoma brucei	DNA polymerase eta, putative	0.0115	0.2971	0.2971
Trypanosoma brucei	DNA polymerase kappa, putative	0.0061	0.0884	0.0884
Leishmania major	DNA polymerase eta, putative	0.0115	0.2971	0.2971
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0072	0.1325	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0139	0.3941	0.3941
Echinococcus granulosus	dna polymerase eta	0.0115	0.2971	0.396
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0408	0.0544
Loa Loa (eye worm)	hypothetical protein	0.0231	0.7504	1
Onchocerca volvulus	Huntingtin homolog	0.0126	0.3415	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0061	0.0884	0.0884
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0295	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0061	0.0884	0.0884
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0061	0.0884	0.1179
Echinococcus multilocularis	survival motor neuron protein 1	0.0231	0.7504	1
Trypanosoma brucei	unspecified product	0.0061	0.0884	0.0884
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0143	0.0143
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0334	0.0445
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.005	0.0468	0.0468
Trypanosoma brucei	DNA polymerase kappa, putative	0.0061	0.0884	0.0884
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0041	0.0114	0.0114
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0061	0.0884	0.2976
Loa Loa (eye worm)	hypothetical protein	0.0126	0.3415	0.4552
Loa Loa (eye worm)	hypothetical protein	0.0126	0.3415	0.4552
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0408	0.0544
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0064	0.1011	0.1348
Trypanosoma brucei	unspecified product	0.0042	0.0143	0.0143

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 1 %	Agonist activity at human GPR40 expressed in T-REx HEK293 cells assessed as effect on intracellular calcium concentration at 10 uM by FLIPR assay relative to alpha-linoleic acid	ChEMBL.	19007110
Activity (functional)	= 65 %	Agonist activity at human GPR120-G-alpha-16 fusion protein expressed in Flp-in HEK293 cells assessed as effect on intracellular calcium concentration at 10 uM by FLIPR assay relative to alpha-linoleic acid	ChEMBL.	19007110

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: CHEMBL514894

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 1015281