TDR Targets

Basic information

Technical information

TDR Targets ID: 69077
Name: N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-( 1,3-benzodioxol-5-ylmethyl)-1,3-dioxospiro[5H -[1,2,4]triazolo[1,2-a]pyridazine-8,4'-piperi dine]-5-carboxamide
MW: 560.601 | Formula: C29H32N6O6
H donors: 3 H acceptors: 4 LogP: 1.79 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: NC(=O)[C@@H](NC(=O)C1C=CC2(n3n1c(=O)n(c3=O)Cc1ccc3c(c1)OCO3)CCNCC2)CCc1ccccc1
InChi: 1S/C29H32N6O6/c30-25(36)21(8-6-19-4-2-1-3-5-19)32-26(37)22-10-11-29(12-14-31-15-13-29)35-28(39)33(27(38)34(22)35)17-20-7-9-23-24(16-20)41-18-40-23/h1-5,7,9-11,16,21-22,31H,6,8,12-15,17-18H2,(H2,30,36)(H,32,37)/t21-,22?/m0/s1
InChiKey: HERXWAGCWWUDMS-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

2-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-carbamoyl-3-phenyl-propyl]-1,3-dioxo-spiro[5H-[1,2,4]triazolo[1,2-a]pyridazine-8,4'-piperidine]-5-carboxamide
2-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-carbamoyl-3-phenylpropyl]-1,3-dioxo-5-spiro[5H-[1,2,4]triazolo[1,2-a]pyridazine-8,4'-piperidine]carboxamide
N-[(2S)-1-azanyl-1-oxo-4-phenyl-butan-2-yl]-2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-spiro[5H-[1,2,4]triazolo[1,2-a]pyridazine-8,4'-piperidine]-5-carboxamide
N-[(1S)-1-carbamoyl-3-phenyl-propyl]-1,3-diketo-2-piperonyl-spiro[5H-[1,2,4]triazolo[1,2-a]pyridazine-8,4'-piperidine]-5-carboxamide
2-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-carbamoyl-3-phenyl-propyl]-1,3-diketo-spiro[5H-[1,2,4]triazolo[1,2-a]pyridazine-8,4'-piperidine]-5-carboxamide
N-[(2S)-1-amino-1-oxo-4-phenyl-butan-2-yl]-2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-spiro[5H-[1,2,4]triazolo[1,2-a]pyridazine-8,4'-piperidine]-5-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	motilin 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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0359	0.045	0.8305
Echinococcus multilocularis	acylamino acid releasing enzyme	0.0409	0.0526	0.0445
Trichomonas vaginalis	Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase	0.0409	0.0526	1
Loa Loa (eye worm)	hypothetical protein	0.0409	0.0526	0.0792
Brugia malayi	prolyl oligopeptidase family protein	0.2081	0.3054	0.4596
Echinococcus granulosus	prolyl endopeptidase	0.0409	0.0526	0.0445
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.4455	0.6644	1
Brugia malayi	Serine protease Z688.6 precursor	0.0359	0.045	0.0677
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0118	0.0085	0.0128
Trypanosoma brucei	prolyl endopeptidase	0.0409	0.0526	0.1094
Schistosoma mansoni	serine/threonine protein kinase	0.1005	0.1427	0.134
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	0.057	0.0769	0.1157
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.4455	0.6644	0.6616
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0409	0.0526	1
Leishmania major	prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative	0.0409	0.0526	0.1094
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.6674	1	1
Leishmania major	lanosterol synthase, putative	0.3244	0.4813	1
Plasmodium falciparum	peptidase, putative	0.0409	0.0526	0.5
Echinococcus granulosus	raf serine:threonine protein kinase	0.1005	0.1427	0.1354
Trichomonas vaginalis	conserved hypothetical protein	0.0409	0.0526	1
Echinococcus multilocularis	prolyl endopeptidase	0.0409	0.0526	0.0445
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	0.0359	0.045	0.0368
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0359	0.045	0.8305
Loa Loa (eye worm)	hypothetical protein	0.0359	0.045	0.0677
Trichomonas vaginalis	conserved hypothetical protein	0.0359	0.045	0.8305
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0061	0.0093
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0359	0.045	0.8305
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.0359	0.045	0.0368
Trichomonas vaginalis	conserved hypothetical protein	0.0359	0.045	0.8305
Echinococcus multilocularis	raf serine:threonine protein kinase	0.1005	0.1427	0.1354
Brugia malayi	prolyl oligopeptidase family protein	0.4455	0.6644	1
Trypanosoma cruzi	serine peptidase, clan SC, family S9A-like protein, putative	0.0409	0.0526	0.1094
Leishmania major	oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein	0.0409	0.0526	0.1094
Mycobacterium leprae	PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B)	0.0409	0.0526	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0409	0.0526	0.1094
Trypanosoma cruzi	oligopeptidase B-like protein, putative	0.0409	0.0526	0.1094
Trichomonas vaginalis	prolylcarboxypeptidase, putative	0.0359	0.045	0.8305
Brugia malayi	Raf kinase	0.097	0.1374	0.2068
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0359	0.045	0.8305
Loa Loa (eye worm)	hypothetical protein	0.0359	0.045	0.0677
Trypanosoma brucei	lanosterol synthase	0.3244	0.4813	1
Loa Loa (eye worm)	hypothetical protein	0.0359	0.045	0.0677
Loa Loa (eye worm)	hypothetical protein	0.0753	0.1047	0.1575
Trypanosoma brucei	Alpha/beta hydrolase domain-containing protein	0.0409	0.0526	0.1094
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0359	0.045	0.8305
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.2081	0.3054	0.6345
Trypanosoma brucei	prolyl oligopeptidase, putative	0.0409	0.0526	0.1094
Loa Loa (eye worm)	hypothetical protein	0.0359	0.045	0.0677
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0409	0.0526	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0359	0.045	0.8305
Trichomonas vaginalis	lysosomal pro-X carboxypeptidase, putative	0.0359	0.045	0.8305
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0409	0.0526	0.0429
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.2081	0.3054	0.2994
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0359	0.045	0.8305
Trypanosoma cruzi	serine carboxypeptidase S28, putative	0.0359	0.045	0.0934
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.2081	0.3054	0.6345
Brugia malayi	hypothetical protein	0.1327	0.1914	0.2881
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0359	0.045	0.8305
Brugia malayi	prolyl oligopeptidase family protein	0.0409	0.0526	0.0792
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.2081	0.3054	0.6345
Trypanosoma cruzi	oligopeptidase b	0.0409	0.0526	0.1094
Trichomonas vaginalis	prolylcarboxypeptidase, putative	0.0359	0.045	0.8305
Trypanosoma brucei	oligopeptidase b	0.0409	0.0526	0.1094
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0359	0.045	0.8305
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.4455	0.6644	0.661
Mycobacterium ulcerans	protease II (oligopeptidase B), PtrB	0.0409	0.0526	1
Plasmodium vivax	hypothetical protein, conserved	0.0409	0.0526	0.5
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0409	0.0526	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0409	0.0526	0.1094
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.2081	0.3054	0.6345
Trypanosoma cruzi	lanosterol synthase, putative	0.3244	0.4813	1
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.1737	0.2534	1
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.4455	0.6644	0.6616
Loa Loa (eye worm)	hypothetical protein	0.1327	0.1914	0.2881
Loa Loa (eye worm)	hypothetical protein	0.0409	0.0526	0.0792
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0409	0.0526	0.0429
Schistosoma mansoni	lysosomal Pro-Xaa carboxypeptidase (S28 family)	0.0359	0.045	0.0352
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0409	0.0526	1
Trypanosoma cruzi	lanosterol synthase, putative	0.3244	0.4813	1
Onchocerca volvulus	Prolyl endopeptidase homolog	0.0409	0.0526	0.0124
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0359	0.045	0.8305
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0409	0.0526	1
Echinococcus granulosus	Dipeptidyl peptidase 9	0.2081	0.3054	0.2994
Loa Loa (eye worm)	prolyl oligopeptidase	0.0409	0.0526	0.0792
Schistosoma mansoni	acylaminoacyl-peptidase (S09 family)	0.0409	0.0526	0.0429
Brugia malayi	Cytochrome P450 family protein	0.013	0.0103	0.0155
Loa Loa (eye worm)	raf kinase	0.1	0.142	0.2137
Mycobacterium tuberculosis	Halimadienyl diphosphate synthase	0.2157	0.3169	1
Entamoeba histolytica	hypothetical protein, conserved	0.0409	0.0526	1
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0118	0.0085	0.0128
Echinococcus granulosus	acylamino acid releasing enzyme	0.0409	0.0526	0.0445
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0409	0.0526	1
Trypanosoma cruzi	oligopeptidase b	0.0409	0.0526	0.1094
Brugia malayi	Serine carboxypeptidase S28 family protein	0.0359	0.045	0.0677
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.2081	0.3054	0.6345
Toxoplasma gondii	acylaminoacyl-peptidase, putative	0.0409	0.0526	0.0369
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0359	0.045	0.8305
Toxoplasma gondii	prolyl endopeptidase	0.0409	0.0526	0.0369
Trypanosoma cruzi	serine carboxypeptidase S28, putative	0.0359	0.045	0.0934
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0409	0.0526	1
Leishmania major	oligopeptidase b	0.0409	0.0526	0.1094
Brugia malayi	Serine protease Z688.6 precursor	0.0359	0.045	0.0677
Toxoplasma gondii	hypothetical protein	0.0409	0.0526	0.0369
Loa Loa (eye worm)	prolyl oligopeptidase	0.4455	0.6644	1
Schistosoma mansoni	family S28 unassigned peptidase (S28 family)	0.6674	1	1
Brugia malayi	prolyl oligopeptidase family protein	0.0409	0.0526	0.0792
Loa Loa (eye worm)	cytochrome P450 family protein	0.013	0.0103	0.0155
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0359	0.045	0.8305
Trypanosoma cruzi	prolyl endopeptidase	0.0409	0.0526	0.1094
Brugia malayi	prolyl oligopeptidase family protein	0.0409	0.0526	0.0792
Trypanosoma cruzi	putative prolyl carboxypeptidase, putative	0.0359	0.045	0.0934
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0409	0.0526	0.0429
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.2081	0.3054	0.2983
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0409	0.0526	1
Trypanosoma brucei	serine peptidase, clan SC, family S9A-like protein	0.0409	0.0526	0.1094

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 560 nM	In vitro effective concentration towards human motilin receptor	ChEMBL.	15027861
EC50 (functional)	= 560 nM	In vitro effective concentration towards human motilin receptor	ChEMBL.	15027861
EC50 (functional)	> 10000 nM	In vitro effective concentration towards human motilin receptor	ChEMBL.	15027861
EC50 (functional)	> 10000 nM	In vitro effective concentration towards human motilin receptor	ChEMBL.	15027861
Ki (binding)	= 4100 nM	In vitro binding affinity towards human motilin receptor	ChEMBL.	15027861
Ki (binding)	= 4100 nM	In vitro binding affinity towards human motilin receptor	ChEMBL.	15027861
Ki (binding)	= 5800 nM	In vitro binding affinity towards human motilin receptor	ChEMBL.	15027861
Ki (binding)	> 10000 nM	In vitro binding affinity towards human motilin receptor	ChEMBL.	15027861
Ki (binding)	> 10000 nM	In vitro binding affinity towards human motilin receptor	ChEMBL.	15027861

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: CHEMBL45905
PubChem: 11398860

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 69077