TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 421.489 | Formula: C24H27N3O4
H donors: 2 H acceptors: 4 LogP: 3.78 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCCC(c1ccc(cc1)C(=O)NCCC(=O)O)Oc1cnn(c1)c1cccc(c1)C
InChi: 1S/C24H27N3O4/c1-3-5-22(18-8-10-19(11-9-18)24(30)25-13-12-23(28)29)31-21-15-26-27(16-21)20-7-4-6-17(2)14-20/h4,6-11,14-16,22H,3,5,12-13H2,1-2H3,(H,25,30)(H,28,29)
InChiKey: AESZMKKULCOPFY-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon receptor	477 aa	457 aa	25.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	GPCR, family 2	0.0019	0.1699	0.3232
Schistosoma mansoni	hypothetical protein	0.0019	0.1699	0.2758
Echinococcus multilocularis	amiloride sensitive cation channel 4 A	0.003	0.3948	0.7511
Echinococcus granulosus	GPCR family 2	0.0019	0.1699	0.3232
Echinococcus granulosus	amiloride sensitive cation channel 4 A	0.003	0.3948	0.7511
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.1699	0.3232
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.1699	0.1699
Echinococcus multilocularis	Na+ channel, amiloride sensitive	0.003	0.3948	0.7511
Schistosoma mansoni	hypothetical protein	0.0019	0.1699	0.2758
Schistosoma mansoni	voltage-gated potassium channel	0.004	0.5936	0.964
Schistosoma mansoni	hypothetical protein	0.003	0.3948	0.6411
Echinococcus multilocularis	FMRFamide activated amiloride sensitive sodium	0.003	0.3948	0.7511
Echinococcus multilocularis	FMRFamide activated amiloride sensitive sodium	0.003	0.3948	0.7511
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0037	0.5256	0.5256
Schistosoma mansoni	hypothetical protein	0.0019	0.1699	0.2758
Echinococcus granulosus	FMRFamide activated amiloride sensitive sodium	0.003	0.3948	0.7511
Schistosoma mansoni	FMRFamide-gated Na+ channel	0.003	0.3948	0.6411
Echinococcus multilocularis	FMRFamide activated amiloride sensitive sodium	0.003	0.3948	0.7511
Echinococcus granulosus	amiloride sensitive sodium channel	0.003	0.3948	0.7511
Echinococcus multilocularis	protein vprbp	0.003	0.3948	0.7511
Brugia malayi	Amiloride-sensitive sodium channel family protein	0.003	0.3948	0.3948
Echinococcus granulosus	protein vprbp	0.003	0.3948	0.7511
Schistosoma mansoni	hypothetical protein	0.003	0.3948	0.6411
Schistosoma mansoni	hypothetical protein	0.003	0.3948	0.6411
Echinococcus granulosus	sodium channel nonvoltage gated 1 alpha	0.003	0.3948	0.7511
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4279	0.4279
Onchocerca volvulus		0.003	0.3948	0.5
Echinococcus multilocularis	sodium channel nonvoltage gated 1 alpha	0.003	0.3948	0.7511
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	1	1
Echinococcus multilocularis	amiloride sensitive cation channel 4 A	0.003	0.3948	0.7511
Echinococcus granulosus	FMRFamide activated amiloride sensitive sodium	0.003	0.3948	0.7511
Echinococcus granulosus	Na channel amiloride sensitive	0.003	0.3948	0.7511
Loa Loa (eye worm)	hypothetical protein	0.003	0.3948	0.3948
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	1	1
Echinococcus multilocularis	FMRFamide activated amiloride sensitive sodium	0.003	0.3948	0.7511
Echinococcus granulosus	Na channel amiloride sensitive	0.003	0.3948	0.7511
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0037	0.5256	1
Schistosoma mansoni	hypothetical protein	0.003	0.3948	0.6411
Schistosoma mansoni	hypothetical protein	0.003	0.3948	0.6411
Schistosoma mansoni	acid sensing ion channel 4 pituitary	0.003	0.3948	0.6411
Brugia malayi	amiloride-sensitive sodium channel alpha-subunit, putative	0.003	0.3948	0.3948
Loa Loa (eye worm)	hypothetical protein	0.003	0.3948	0.3948
Schistosoma mansoni	hypothetical protein	0.0019	0.1699	0.2758
Echinococcus multilocularis	FMRFamide activated amiloride sensitive sodium	0.003	0.3948	0.7511
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0034	0.4769	0.5
Schistosoma mansoni	hypothetical protein	0.003	0.3948	0.6411
Echinococcus multilocularis	Na+ channel, amiloride sensitive	0.003	0.3948	0.7511
Schistosoma mansoni	hypothetical protein	0.0041	0.6158	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.3948	0.3948
Echinococcus multilocularis	FMRFamide activated amiloride sensitive sodium	0.003	0.3948	0.7511
Schistosoma mansoni	hypothetical protein	0.003	0.3948	0.6411
Brugia malayi	Amiloride-sensitive sodium channel family protein	0.003	0.3948	0.3948
Onchocerca volvulus		0.003	0.3948	0.5
Loa Loa (eye worm)	amiloride-sensitive sodium channel	0.003	0.3948	0.3948
Echinococcus granulosus	amiloride sensitive cation channel	0.003	0.3948	0.7511
Schistosoma mansoni	amiloride-sensitive sodium channel-related	0.003	0.3948	0.6411
Echinococcus granulosus	amiloride sensitive cation channel 4 A	0.003	0.3948	0.7511
Brugia malayi	Degenerin-like protein C41C4.5 in chromosome II, putative	0.003	0.3948	0.3948
Brugia malayi	Degenerin mec-4	0.003	0.3948	0.3948
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0037	0.5256	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.1699	0.3232
Loa Loa (eye worm)	amiloride-sensitive sodium channel family protein	0.003	0.3948	0.3948
Echinococcus multilocularis	FMRFamide activated amiloride sensitive sodium	0.003	0.3948	0.7511
Echinococcus multilocularis	FMRFamide activated amiloride sensitive sodium	0.003	0.3948	0.7511
Loa Loa (eye worm)	degenerin unc-8	0.003	0.3948	0.3948
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.6158	0.6158
Echinococcus granulosus	FMRFamide activated amiloride sensitive sodium	0.003	0.3948	0.7511
Loa Loa (eye worm)	hypothetical protein	0.0041	0.6158	0.6158
Loa Loa (eye worm)	hypothetical protein	0.003	0.3948	0.3948
Loa Loa (eye worm)	hypothetical protein	0.006	1	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.3948	0.3948
Loa Loa (eye worm)	amiloride-sensitive sodium channel family protein	0.003	0.3948	0.3948
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0034	0.4769	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.1699	0.1699
Schistosoma mansoni	amiloride-sensitive sodium channel-related	0.003	0.3948	0.6411
Schistosoma mansoni	amiloride-sensitive sodium channel-related	0.003	0.3948	0.6411
Loa Loa (eye worm)	hypothetical protein	0.003	0.3948	0.3948
Echinococcus granulosus	FMRFamide activated amiloride sensitive sodium	0.003	0.3948	0.7511
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.1699	0.1699
Brugia malayi	Degenerin unc-8	0.003	0.3948	0.3948
Loa Loa (eye worm)	hypothetical protein	0.0019	0.1699	0.1699
Schistosoma mansoni	amiloride-sensitive sodium channel-related	0.003	0.3948	0.6411
Brugia malayi	Degenerin-like protein ZK770.1 in chromosome I, putative	0.003	0.3948	0.3948
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.1699	0.3232
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.1699	0.3232
Schistosoma mansoni	voltage-gated potassium channel	0.004	0.5936	0.964
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0037	0.5256	0.5256
Echinococcus multilocularis	amiloride sensitive cation channel acid sensing ion channel pituitary	0.003	0.3948	0.7511
Loa Loa (eye worm)	hypothetical protein	0.003	0.3948	0.3948
Schistosoma mansoni	hypothetical protein	0.003	0.3948	0.6411

Activities

Activity type	Activity value	Assay description	Source	Reference
Kb (functional)	> 20.9 uM	Antagonist activity at human GCGR assessed as inhibition of glucagon-induced cAMP accumulation in cell-based assay	ChEMBL.	22119466
Ki (binding)	= 1.11 uM	Displacement of [125I]Glucagon-Cex from human GCGR	ChEMBL.	22119466

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: CHEMBL1933352

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 1593746