TDR Targets

Basic information

Technical information

TDR Targets ID: 1552005
Name: [2-(cyclopentylamino)-2-oxoethyl] 3,5-dimethy lbenzoate
MW: 275.343 | Formula: C16H21NO3
H donors: 1 H acceptors: 2 LogP: 3.12 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(NC1CCCC1)COC(=O)c1cc(C)cc(c1)C
InChi: 1S/C16H21NO3/c1-11-7-12(2)9-13(8-11)16(19)20-10-15(18)17-14-5-3-4-6-14/h7-9,14H,3-6,10H2,1-2H3,(H,17,18)
InChiKey: ACXAKWIBXBBVHE-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

[2-(cyclopentylamino)-2-oxo-ethyl] 3,5-dimethylbenzoate
3,5-dimethylbenzoic acid [2-(cyclopentylamino)-2-oxoethyl] ester
3,5-dimethylbenzoic acid [2-(cyclopentylamino)-2-keto-ethyl] ester
T0516-0688
ZINC03314764

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
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
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	GTP-binding regulatory protein Gs alpha-S chain, putative	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
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
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	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
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
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0077	0.0262	0.0262
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0077	0.0262	0.0262
Giardia lamblia	Protein tyrosine phosphatase	0.0077	0.0262	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0176	0.0176
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0176	0.0176
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0077	0.0262	0.0262
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0077	0.0262	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0262	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0262	0.0262
Echinococcus granulosus	Receptor type tyrosine protein phosphatase O	0.0077	0.0262	0.0262
Schistosoma mansoni	protein tyrosine phosphatase	0.0077	0.0262	0.0262
Brugia malayi	hypothetical protein	0.0077	0.0262	0.0262
Schistosoma mansoni	protein tyrosine phosphatase n11 (shp2)	0.0082	0.0281	0.0281
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0082	0.0281	0.0281
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0176	0.0176
Loa Loa (eye worm)	dual specificity protein phosphatase CDC14B	0.0077	0.0262	0.0262
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0124	0.0442	0.0442
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0077	0.0262	0.0262
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0077	0.0262	0.0262
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0077	0.0262	0.0262
Echinococcus multilocularis	hypothetical protein	0.0077	0.0262	0.0262
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0077	0.0262	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0262	0.0262
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0869	0.3324	0.3324
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0262	0.0262
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.2593	1	1
Trypanosoma brucei	protein tyrosine phosphatase 1	0.0077	0.0262	0.5
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0262	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0262	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0262	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0262	0.0262
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0077	0.0262	0.0262
Schistosoma mansoni	rgs-gaip interacting protein gipc	0.0077	0.0262	0.0262
Brugia malayi	Protein-tyrosine phosphatase 1	0.0077	0.0262	0.0262
Schistosoma mansoni	pcd6 interacting protein-related	0.0077	0.0262	0.0262
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0077	0.0262	0.0262
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.2593	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0176	0.0176
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0869	0.3324	0.3324
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.2593	1	1
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0082	0.0281	0.0281
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0176	0.0176
Brugia malayi	Protein-tyrosine phosphatase	0.0077	0.0262	0.0262
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0124	0.0442	0.0442
Brugia malayi	hypothetical protein	0.0077	0.0262	0.0262
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0077	0.0262	0.0262
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0077	0.0262	0.0262
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0077	0.0262	0.0262
Schistosoma mansoni	receptor protein tyrosine phosphatase r (pcptp1)	0.0077	0.0262	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0262	0.0262
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0077	0.0262	0.0262
Trichomonas vaginalis	pten, drome, putative	0.0077	0.0262	0.5
Brugia malayi	hypothetical protein	0.0077	0.0262	0.0262
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0077	0.0262	0.0262
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0077	0.0262	0.0262
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0077	0.0262	0.0262
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0077	0.0262	0.0262
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0077	0.0262	0.0262
Echinococcus multilocularis	protein tyrosine phosphatase n9	0.0077	0.0262	0.0262
Brugia malayi	Protein-tyrosine phosphatase	0.0077	0.0262	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0262	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0262	0.0262
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0077	0.0262	0.0262
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0082	0.0281	0.0281
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0262	0.0262
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0077	0.0262	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0262	0.0262
Echinococcus multilocularis		0.0077	0.0262	0.0262
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0082	0.0281	0.0281
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0262	0.0262
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0077	0.0262	0.0262
Schistosoma mansoni	receptor protein tyrosine phosphatase	0.0077	0.0262	0.0262
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0077	0.0262	0.0262
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0077	0.0262	0.0262
Schistosoma mansoni	receptor protein tyrosine phosphatase n (ia2)	0.0077	0.0262	0.0262
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.2593	1	1
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0077	0.0262	0.0262
Echinococcus granulosus	Receptor type tyrosine protein phosphatase O	0.0077	0.0262	0.0262
Schistosoma mansoni	protein-tyrosine phosphatase non-receptor type nt5	0.0077	0.0262	0.0262
Onchocerca volvulus		0.0869	0.3324	1
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0077	0.0262	0.0262
Entamoeba histolytica	Pten 3-phosphoinositide phosphatase, putative	0.0077	0.0262	0.5
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0077	0.0262	0.0262
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0077	0.0262	0.0262
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0077	0.0262	0.0262
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0077	0.0262	0.0262
Brugia malayi	Dual specificity protein phosphatase CDC14B	0.0077	0.0262	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0262	0.0262
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0077	0.0262	0.0262
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0077	0.0262	0.0262
Onchocerca volvulus		0.0869	0.3324	1
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0082	0.0281	0.0281
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0077	0.0262	0.0262
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0077	0.0262	0.0262
Echinococcus multilocularis	receptor type tyrosine protein phosphatase H	0.0077	0.0262	0.0262
Loa Loa (eye worm)	protein-tyrosine phosphatase 1	0.0077	0.0262	0.0262
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0077	0.0262	0.0262
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0077	0.0262	0.0262
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0077	0.0262	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0262	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0262	0.0262
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0077	0.0262	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0262	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0262	0.0262
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0077	0.0262	0.0262
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0176	0.0176
Schistosoma mansoni	protein tyrosine phosphatase	0.0077	0.0262	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0262	0.0262
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0077	0.0262	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0262	0.0262
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0176	0.0176
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0077	0.0262	0.0262
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0077	0.0262	0.0262
Schistosoma mansoni	protein tyrosine phosphatase	0.0077	0.0262	0.0262
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0077	0.0262	0.0262
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0077	0.0262	0.0262
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0077	0.0262	0.0262
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0077	0.0262	0.0262
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0077	0.0262	0.0262
Schistosoma mansoni	protein-tyrosine phosphatase n9	0.0077	0.0262	0.0262
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0077	0.0262	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0262	0.0262
Brugia malayi	hypothetical protein	0.0077	0.0262	0.0262
Loa Loa (eye worm)	protein tyrosine phosphatase	0.0077	0.0262	0.0262
Trypanosoma cruzi	tyrosine specific protein phosphatase, putative	0.0077	0.0262	0.5
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0077	0.0262	0.0262
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0082	0.0281	0.0281
Brugia malayi	protein-tyrosine phosphatase Lar-like precursor, putative	0.0077	0.0262	0.0262
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0077	0.0262	0.0262
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0077	0.0262	0.0262
Brugia malayi	Sex muscle abnormal protein 5	0.0124	0.0442	0.0442
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0077	0.0262	0.0262
Trypanosoma cruzi	tyrosine specific protein phosphatase, putative	0.0077	0.0262	0.5
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0077	0.0262	0.0262
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0077	0.0262	0.0262
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0077	0.0262	0.0262
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0077	0.0262	0.0262
Schistosoma mansoni	growth factor receptor-bound protein	0.0124	0.0442	0.0442
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0262	0.0262
Leishmania major	tyrosine specific protein phosphatase, putative	0.0077	0.0262	0.5
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0077	0.0262	0.5
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0077	0.0262	0.0262
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0077	0.0262	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0262	0.0262
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0077	0.0262	0.0262
Schistosoma mansoni	non-receptor protein-tyrosine phosphatase	0.0077	0.0262	0.0262
Schistosoma mansoni	growth factor receptor-bound protein	0.0124	0.0442	0.0442
Echinococcus granulosus	protein tyrosine phosphatase n9	0.0077	0.0262	0.0262
Brugia malayi	hypothetical protein	0.0077	0.0262	0.0262
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0077	0.0262	0.0262
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0176	0.0176
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0077	0.0262	0.0262
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0077	0.0262	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0262	0.0262
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0077	0.0262	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0262	0.0262
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0077	0.0262	0.0262
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0077	0.0262	0.0262
Leishmania major	protein-tyrosine phosphatase 1-like protein	0.0077	0.0262	0.5
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0077	0.0262	0.5
Schistosoma mansoni	receptor protein tyrosine phosphatase n (ia2)	0.0077	0.0262	0.0262
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0077	0.0262	0.0262
Trypanosoma cruzi	tyrosine specific protein phosphatase, putative	0.0077	0.0262	0.5
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0077	0.0262	0.0262
Loa Loa (eye worm)	protein-tyrosine-phosphatase	0.0077	0.0262	0.0262
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0176	0.0176
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0077	0.0262	0.0262
Echinococcus granulosus	growth factor receptor bound protein 2	0.0124	0.0442	0.0442

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.5119 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)	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: CHEMBL1877310

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1552005