TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 571.63 | Formula: C31H36F3N3O4
H donors: 2 H acceptors: 4 LogP: 7.09 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)CCNC(=O)c1ccc(cc1)Cn1nc(cc1[C@@H]1CC[C@H](CC1)C(C)(C)C)c1ccc(cc1)OC(F)(F)F
InChi: 1S/C31H36F3N3O4/c1-30(2,3)24-12-8-22(9-13-24)27-18-26(21-10-14-25(15-11-21)41-31(32,33)34)36-37(27)19-20-4-6-23(7-5-20)29(40)35-17-16-28(38)39/h4-7,10-11,14-15,18,22,24H,8-9,12-13,16-17,19H2,1-3H3,(H,35,40)(H,38,39)/t22-,24-
InChiKey: RLRIWRXDYMNEBK-HCGLCNNCSA-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
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.0409	0.0972	0.0892
Mycobacterium tuberculosis	Probable peptidase	0.1551	0.3925	0.4334
Trichomonas vaginalis	Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase	0.0409	0.0972	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0082	0.0128	0.0128
Toxoplasma gondii	aldehyde dehydrogenase	0.0067	0.0088	0.0088
Schistosoma mansoni	hypothetical protein	0.0038	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0409	0.0972	0.0972
Trypanosoma brucei	serine peptidase, clan SC, family S9A-like protein	0.1551	0.3925	0.3271
Entamoeba histolytica	hypothetical protein, conserved	0.0409	0.0972	0.5
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0409	0.0972	0.0972
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0409	0.0972	1
Schistosoma mansoni	hypothetical protein	0.0038	0.0013	0.0013
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.012	0.0226	0.0226
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0067	0.0088	0.0088
Toxoplasma gondii	prolyl endopeptidase	0.3899	1	1
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0409	0.0972	0.5
Echinococcus granulosus	Dipeptidyl peptidase 9	0.0409	0.0972	0.0972
Brugia malayi	prolyl oligopeptidase family protein	0.0409	0.0972	0.0972
Schistosoma mansoni	hypothetical protein	0.0038	0.0013	0.0013
Brugia malayi	prolyl oligopeptidase family protein	0.0409	0.0972	0.0972
Echinococcus multilocularis	GPCR, family 2	0.0038	0.0013	0.0013
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0409	0.0972	0.5
Echinococcus multilocularis	prolyl endopeptidase	0.3899	1	1
Trypanosoma brucei	prolyl endopeptidase	0.3899	1	1
Trypanosoma cruzi	oligopeptidase b	0.1551	0.3925	0.3271
Schistosoma mansoni	hypothetical protein	0.0038	0.0013	0.0013
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.3899	1	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0067	0.0088	0.0088
Trypanosoma cruzi	hypothetical protein, conserved	0.0409	0.0972	0.0000000039591
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0409	0.0972	0.5
Mycobacterium tuberculosis	Probable protease II PtrBb [second part] (oligopeptidase B)	0.1551	0.3925	0.4334
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.0409	0.0972	0.0972
Trypanosoma cruzi	oligopeptidase B-like protein, putative	0.1551	0.3925	0.3271
Trypanosoma cruzi	prolyl endopeptidase	0.3899	1	1
Leishmania major	oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein	0.1551	0.3925	0.3871
Trypanosoma cruzi	hypothetical protein, conserved	0.0409	0.0972	0.0000000039591
Echinococcus multilocularis	acylamino acid releasing enzyme	0.0409	0.0972	0.0972
Loa Loa (eye worm)	prolyl oligopeptidase	0.0409	0.0972	0.0972
Echinococcus granulosus	microtubule associated protein 2	0.0763	0.1887	0.1887
Leishmania major	prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative	0.3899	1	1
Echinococcus granulosus	prolyl endopeptidase	0.3899	1	1
Loa Loa (eye worm)	hypothetical protein	0.3899	1	1
Onchocerca volvulus	Prolyl endopeptidase homolog	0.3899	1	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0013	0.0013
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.0409	0.0972	0.0972
Trypanosoma cruzi	oligopeptidase b	0.1551	0.3925	0.3271
Trypanosoma cruzi	serine peptidase, clan SC, family S9A-like protein, putative	0.1551	0.3925	0.3271
Plasmodium vivax	hypothetical protein, conserved	0.0409	0.0972	1
Trypanosoma brucei	prolyl oligopeptidase, putative	0.1551	0.3925	0.3271
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.0409	0.0972	0.0972
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.0409	0.0972	0.0972
Schistosoma mansoni	microtubule-associated protein tau	0.0763	0.1887	0.1887
Mycobacterium tuberculosis	Probable protease II PtrBa [first part] (oligopeptidase B)	0.3491	0.8942	1
Echinococcus granulosus	GPCR family 2	0.0038	0.0013	0.0013
Onchocerca volvulus		0.0262	0.0592	0.0592
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0038	0.0013	0.0013
Plasmodium falciparum	peptidase, putative	0.0409	0.0972	0.5
Loa Loa (eye worm)	hypothetical protein	0.0409	0.0972	0.0972
Brugia malayi	prolyl oligopeptidase family protein	0.0409	0.0972	0.0972
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.0409	0.0972	0.0972
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0038	0.0013	0.0013
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0038	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.012	0.0226	0.0226
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.3899	1	1
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0409	0.0972	0.5
Brugia malayi	Pre-SET motif family protein	0.023	0.051	0.051
Mycobacterium ulcerans	protease II (oligopeptidase B), PtrB	0.1551	0.3925	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0038	0.0013	0.0013
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.0409	0.0972	0.0972
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0409	0.0972	0.5
Echinococcus granulosus	acylamino acid releasing enzyme	0.0409	0.0972	0.0972
Brugia malayi	prolyl oligopeptidase family protein	0.0409	0.0972	0.0972
Leishmania major	oligopeptidase b	0.1551	0.3925	0.3871
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0038	0.0013	0.0013
Mycobacterium leprae	PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B)	0.1551	0.3925	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0038	0.0013	0.0013
Schistosoma mansoni	aldehyde dehydrogenase	0.0067	0.0088	0.0088
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0409	0.0972	0.5
Echinococcus multilocularis	microtubule associated protein 2	0.0763	0.1887	0.1887
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.023	0.051	0.051
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0409	0.0972	0.5
Toxoplasma gondii	hypothetical protein	0.0409	0.0972	0.0972
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0128	0.0128
Brugia malayi	Latrophilin receptor protein 2	0.0038	0.0013	0.0013
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0067	0.0088	0.0088
Trypanosoma brucei	oligopeptidase b	0.1551	0.3925	0.3271
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.0409	0.0972	0.0972
Toxoplasma gondii	acylaminoacyl-peptidase, putative	0.0409	0.0972	0.0972
Loa Loa (eye worm)	prolyl oligopeptidase	0.0409	0.0972	0.0972
Brugia malayi	Calcitonin receptor-like protein seb-1	0.012	0.0226	0.0226
Trichomonas vaginalis	conserved hypothetical protein	0.0409	0.0972	1
Schistosoma mansoni	hypothetical protein	0.0082	0.0128	0.0128
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.012	0.0226	0.0226
Schistosoma mansoni	acylaminoacyl-peptidase (S09 family)	0.0409	0.0972	0.0972

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)		Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation	ChEMBL.	21147532
IC50 (binding)	= 480 nM	Displacement of [125I]glucagon from human GCGR expressed in CHO cells	ChEMBL.	21147532
Inhibition (functional)	= 6 %	Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation at 10 uM	ChEMBL.	21147532

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: CHEMBL1644177

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 1490165