TDR Targets

Basic information

Technical information

TDR Targets ID: 1879451
Name: 4-[[(3,4-dioxo-2-pyrrolidin-1-yl-1-cyclobuten yl)amino]methyl]-N-(1-phenylbutan-2-yl)cycloh exane-1-carboxamide
MW: 437.574 | Formula: C26H35N3O3
H donors: 2 H acceptors: 3 LogP: 4.24 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCC(Cc1ccccc1)NC(=O)C1CCC(CC1)CNC1=C(C(=O)C1=O)N1CCCC1
InChi: 1S/C26H35N3O3/c1-2-21(16-18-8-4-3-5-9-18)28-26(32)20-12-10-19(11-13-20)17-27-22-23(25(31)24(22)30)29-14-6-7-15-29/h3-5,8-9,19-21,27H,2,6-7,10-17H2,1H3,(H,28,32)
InChiKey: OVATYRKVUDLGID-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

4-[[(3,4-dioxo-2-pyrrolidin-1-yl-1-cyclobutenyl)amino]methyl]-N-[1-(phenylmethyl)propyl]cyclohexane-1-carboxamide
4-[[(3,4-dioxo-2-1-pyrrolidinyl-1-cyclobutenyl)amino]methyl]-N-[1-(phenylmethyl)propyl]-1-cyclohexanecarboxamide
N-[1-(benzyl)propyl]-4-[[(3,4-diketo-2-pyrrolidin-1-yl-1-cyclobutenyl)amino]methyl]cyclohexane-1-carboxamide
MLS000522761
SMR000128027

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0219	0.0937	1
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.1256	0.5878	1
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.0929	0.4317	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0158	0.016
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0114	0.0438	0.2887
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0114	0.0438	0.2887
Brugia malayi	hypothetical protein	0.071	0.3274	0.3334
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0114	0.0438	0.2887
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0114	0.0438	0.2887
Trichomonas vaginalis	conserved hypothetical protein	0.0219	0.0937	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0114	0.0438	0.2887
Trypanosoma cruzi	hypothetical protein, conserved	0.0219	0.0937	0.0918
Brugia malayi	Serine carboxypeptidase S28 family protein	0.0114	0.0438	0.0445
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0219	0.0937	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0158	0.0158
Trypanosoma cruzi	prolyl endopeptidase	0.0219	0.0937	0.0918
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0114	0.0438	0.2887
Mycobacterium tuberculosis	Probable protease II PtrBb [second part] (oligopeptidase B)	0.0219	0.0937	0.5
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0076	0.0259	0.0259
Trypanosoma cruzi	serine peptidase, clan SC, family S9A-like protein, putative	0.0219	0.0937	0.0918
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.1256	0.5878	0.5878
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.2085	0.9822	0.9822
Toxoplasma gondii	hypothetical protein	0.0219	0.0937	0.1288
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0211	0.0214
Schistosoma mansoni	voltage-gated potassium channel	0.0083	0.0292	0.0292
Mycobacterium tuberculosis	Probable peptidase	0.0219	0.0937	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0158	0.0158
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.1256	0.5878	1
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.1256	0.5878	1
Trypanosoma cruzi	oligopeptidase b	0.0219	0.0937	0.0918
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0158	0.0158
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.1256	0.5878	1
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0219	0.0937	0.0937
Schistosoma mansoni	family S28 unassigned peptidase (S28 family)	0.2122	1	1
Brugia malayi	prolyl oligopeptidase family protein	0.0219	0.0937	0.0954
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.2085	0.9822	1
Brugia malayi	prolyl oligopeptidase family protein	0.2085	0.9822	1
Mycobacterium leprae	PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B)	0.0219	0.0937	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0114	0.0438	0.2887
Echinococcus multilocularis	prolyl endopeptidase	0.0219	0.0937	0.0937
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0114	0.0438	0.2887
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0114	0.0438	0.2887
Loa Loa (eye worm)	hypothetical protein	0.0219	0.0937	0.0954
Trichomonas vaginalis	conserved hypothetical protein	0.0114	0.0438	0.2887
Mycobacterium ulcerans	protease II (oligopeptidase B), PtrB	0.0219	0.0937	0.5
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0219	0.0937	1
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.2085	0.9822	0.9822
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0158	0.0158
Toxoplasma gondii	prolyl endopeptidase	0.0219	0.0937	0.1288
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0438	0.0445
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0114	0.0438	0.2887
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.2085	0.9822	0.9822
Loa Loa (eye worm)	prolyl oligopeptidase	0.0219	0.0937	0.0954
Trypanosoma cruzi	hypothetical protein, conserved	0.0219	0.0937	0.0918
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0114	0.0438	0.2887
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0219	0.0937	1
Toxoplasma gondii	acylaminoacyl-peptidase, putative	0.0219	0.0937	0.1288
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0158	0.0158
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0438	0.0445
Brugia malayi	prolyl oligopeptidase family protein	0.0219	0.0937	0.0954
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0076	0.0259	0.0263
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0219	0.0937	0.0937
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0438	0.0445
Trichomonas vaginalis	Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase	0.0219	0.0937	1
Schistosoma mansoni	lysosomal Pro-Xaa carboxypeptidase (S28 family)	0.0114	0.0438	0.0438
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	0.0114	0.0438	0.0438
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0158	0.016
Brugia malayi	prolyl oligopeptidase family protein	0.1256	0.5878	0.5984
Trichomonas vaginalis	lysosomal pro-X carboxypeptidase, putative	0.0114	0.0438	0.2887
Trichomonas vaginalis	prolylcarboxypeptidase, putative	0.0114	0.0438	0.2887
Plasmodium vivax	hypothetical protein, conserved	0.0219	0.0937	0.5
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0219	0.0937	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0114	0.0438	0.2887
Echinococcus granulosus	acylamino acid releasing enzyme	0.0219	0.0937	0.0937
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0114	0.0438	0.2887
Loa Loa (eye worm)	hypothetical protein	0.0219	0.0937	0.0954
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0076	0.0259	0.0259
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.1256	0.5878	1
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0076	0.0259	0.0263
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.1256	0.5878	0.5878
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.0581	0.0592
Plasmodium falciparum	peptidase, putative	0.0219	0.0937	0.5
Brugia malayi	MH2 domain containing protein	0.0144	0.0581	0.0592
Schistosoma mansoni	voltage-gated potassium channel	0.0083	0.0292	0.0292
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0219	0.0937	0.0937
Echinococcus multilocularis	acylamino acid releasing enzyme	0.0219	0.0937	0.0937
Brugia malayi	Serine protease Z688.6 precursor	0.0114	0.0438	0.0445
Loa Loa (eye worm)	prolyl oligopeptidase	0.2085	0.9822	1
Schistosoma mansoni	acylaminoacyl-peptidase (S09 family)	0.0219	0.0937	0.0937
Echinococcus granulosus	prolyl endopeptidase	0.0219	0.0937	0.0937
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.2122	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0158	0.0158
Onchocerca volvulus	Prolyl endopeptidase homolog	0.0219	0.0937	0.0532
Brugia malayi	Serine protease Z688.6 precursor	0.0114	0.0438	0.0445
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0438	0.0445
Entamoeba histolytica	hypothetical protein, conserved	0.0219	0.0937	1
Trichomonas vaginalis	prolylcarboxypeptidase, putative	0.0114	0.0438	0.2887
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0219	0.0937	1
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0219	0.0937	1
Brugia malayi	prolyl oligopeptidase family protein	0.0219	0.0937	0.0954
Loa Loa (eye worm)	hypothetical protein	0.0547	0.2498	0.2543
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.0581	0.0592
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0158	0.0158
Trypanosoma cruzi	oligopeptidase b	0.0219	0.0937	0.0918
Echinococcus granulosus	Dipeptidyl peptidase 9	0.1256	0.5878	0.5878
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.0114	0.0438	0.0438
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0219	0.0937	1
Loa Loa (eye worm)	hypothetical protein	0.071	0.3274	0.3334
Trypanosoma cruzi	oligopeptidase B-like protein, putative	0.0219	0.0937	0.0918

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 4.4668 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	6.3096 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	7.0795 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

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: CHEMBL3208386

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1879451