TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 245.317 | Formula: C15H19NO2
H donors: 0 H acceptors: 2 LogP: 3.41 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCC1(CC(C)C)C(=O)N(C1=O)c1ccccc1
InChi: 1S/C15H19NO2/c1-4-15(10-11(2)3)13(17)16(14(15)18)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3
InChiKey: IDCYZOAEGDFOSJ-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	elastase, neutrophil expressed	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
Echinococcus granulosus	transmembrane protease serine 3	elastase, neutrophil expressed	267 aa	236 aa	27.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	kap beta 3 protein	0.0011	0.0061	0.0182
Plasmodium vivax	importin-beta 2, putative	0.0059	0.0829	1
Echinococcus granulosus	Pleckstrin G protein interacting region	0.0009	0.0028	0.0028
Schistosoma mansoni	ran	0.0044	0.0579	0.0579
Echinococcus multilocularis	segment polarity protein dishevelled	0.0009	0.0028	0.0028
Schistosoma mansoni	tar DNA-binding protein	0.0199	0.3063	0.3063
Brugia malayi	latrophilin 2 splice variant baaae	0.0148	0.2245	0.6724
Brugia malayi	hypothetical protein	0.0009	0.0028	0.0083
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0094	0.1385	0.1385
Loa Loa (eye worm)	DIX domain-containing protein	0.0009	0.0028	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0028	0.0028
Brugia malayi	hypothetical protein	0.0009	0.0028	0.0083
Brugia malayi	Importin beta-1 subunit	0.0059	0.0829	0.2484
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0094	0.1385	0.1385
Schistosoma mansoni	tar DNA-binding protein	0.0199	0.3063	0.3063
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0069	0.0975	0.0975
Echinococcus multilocularis	regulator of G protein signaling 7	0.0009	0.0028	0.0028
Toxoplasma gondii	HEAT repeat-containing protein	0.0011	0.0061	0.0415
Schistosoma mansoni	hypothetical protein	0.0634	1	1
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0009	0.0028	0.0028
Schistosoma mansoni	fyve finger-containing phosphoinositide kinase fyv1	0.0009	0.0028	0.0028
Echinococcus granulosus	regulator of G protein signaling 7	0.0009	0.0028	0.0028
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0094	0.1385	0.1385
Loa Loa (eye worm)	importin-beta domain-containing protein	0.0011	0.0061	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0028	0.0028
Leishmania major	GTP-binding protein, putative	0.0044	0.0579	0.8795
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0094	0.1385	0.1385
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0069	0.0975	0.0975
Echinococcus multilocularis	Pleckstrin G protein, interacting region	0.0009	0.0028	0.0028
Mycobacterium ulcerans	hypothetical protein	0.0007	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0094	0.1385	0.1385
Echinococcus multilocularis	importin 5	0.0011	0.0061	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0217	0.3339	0.3339
Schistosoma mansoni	hypothetical protein	0.0069	0.0975	0.0975
Echinococcus granulosus	geminin	0.0344	0.5375	0.5375
Schistosoma mansoni	dep domain containing protein	0.0009	0.0028	0.0028
Echinococcus granulosus	GPCR family 2	0.0069	0.0975	0.0975
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0186	0.2847	1
Trichomonas vaginalis	importin beta-1, putative	0.0048	0.065	1
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0009	0.0028	0.0083
Schistosoma mansoni	importin-beta 2	0.0011	0.0061	0.0061
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0048	0.065	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0069	0.0975	0.0975
Entamoeba histolytica	Ran family GTPase	0.0044	0.0579	0.8795
Echinococcus multilocularis	transportin 1	0.0011	0.0061	0.0061
Onchocerca volvulus	Segment polarity protein dishevelled homolog	0.0009	0.0028	0.0097
Schistosoma mansoni	ran	0.0044	0.0579	0.0579
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0044	0.0579	0.6744
Schistosoma mansoni	importin beta-1	0.0059	0.0829	0.0829
Trichomonas vaginalis	ran, putative	0.0044	0.0579	0.8795
Echinococcus multilocularis	importin subunit beta 1	0.0059	0.0829	0.0829
Schistosoma mansoni	regulator of G protein signaling	0.0009	0.0028	0.0028
Brugia malayi	Latrophilin receptor protein 2	0.0069	0.0975	0.2922
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0028	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0148	0.2245	0.2245
Echinococcus granulosus	translational activator gcn1	0.0011	0.0061	0.0061
Echinococcus granulosus	segment polarity protein dishevelled	0.0009	0.0028	0.0028
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0217	0.3339	1
Schistosoma mansoni	dishevelled	0.0009	0.0028	0.0028
Schistosoma mansoni	hypothetical protein	0.0148	0.2245	0.2245
Schistosoma mansoni	z-protein (S1r protein)	0.0009	0.0028	0.0028
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0069	0.0975	0.2922
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0044	0.0579	0.0579
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0829	0.0829
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0044	0.0579	0.6744
Toxoplasma gondii	HEAT repeat-containing protein	0.0059	0.0829	1
Schistosoma mansoni	hypothetical protein	0.0069	0.0975	0.0975
Echinococcus granulosus	tar DNA binding protein	0.0199	0.3063	0.3063
Loa Loa (eye worm)	hypothetical protein	0.0186	0.2847	0.2847
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0044	0.0579	0.1735
Brugia malayi	regulator of G-protein signaling egl-10	0.0009	0.0028	0.0083
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0094	0.1385	0.4149
Schistosoma mansoni	tar DNA-binding protein	0.0199	0.3063	0.3063
Schistosoma mansoni	hypothetical protein	0.0344	0.5375	0.5375
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0069	0.0975	0.0975
Loa Loa (eye worm)	TAR-binding protein	0.0199	0.3063	0.3063
Echinococcus granulosus	regulator of G protein signaling 7	0.0009	0.0028	0.0028
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0094	0.1385	0.1385
Leishmania major	importin beta-1 subunit, putative	0.0048	0.065	1
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0044	0.0579	0.0579
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0634	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0217	0.3339	1
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0048	0.065	1
Echinococcus granulosus	importin 5	0.0011	0.0061	0.0061
Echinococcus multilocularis	regulator of G protein signaling 7	0.0009	0.0028	0.0028
Entamoeba histolytica	hypothetical protein	0.0048	0.065	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0059	0.0829	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0094	0.1385	0.1385
Plasmodium falciparum	importin beta, putative	0.0059	0.0829	1
Schistosoma mansoni	tar DNA-binding protein	0.0199	0.3063	0.3063
Echinococcus multilocularis	tar DNA binding protein	0.0199	0.3063	0.3063
Schistosoma mansoni	hypothetical protein	0.0069	0.0975	0.0975
Echinococcus multilocularis	segment polarity protein dishevelled	0.0009	0.0028	0.0028
Brugia malayi	RNA binding protein	0.0199	0.3063	0.9174
Schistosoma mansoni	dishevelled	0.0009	0.0028	0.0028
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0044	0.0579	0.6879
Echinococcus multilocularis	GPCR, family 2	0.0069	0.0975	0.0975
Schistosoma mansoni	hypothetical protein	0.0069	0.0975	0.0975
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0975	0.0975
Toxoplasma gondii	HEAT repeat-containing protein	0.0011	0.0061	0.0415
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0044	0.0579	0.0579
Echinococcus multilocularis	translational activator gcn1	0.0011	0.0061	0.0061
Echinococcus multilocularis	geminin	0.0344	0.5375	0.5375
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0199	0.3063	0.3063
Trypanosoma brucei	importin beta-1 subunit, putative	0.0059	0.0829	1
Echinococcus multilocularis	snurportin 1	0.0634	1	1
Brugia malayi	RNA, U transporter 1	0.0169	0.2577	0.7719
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0217	0.3339	0.3339
Brugia malayi	RNA recognition motif domain containing protein	0.0199	0.3063	0.9174
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0009	0.0028	0.0083
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0044	0.0579	0.5
Schistosoma mansoni	hypothetical protein	0.0344	0.5375	0.5375
Brugia malayi	N-terminal motif family protein	0.0186	0.2847	0.8528
Echinococcus granulosus	importin subunit beta 1	0.0059	0.0829	0.0829
Schistosoma mansoni	tar DNA-binding protein	0.0199	0.3063	0.3063
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0044	0.0579	0.6744
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0094	0.1385	0.1385
Loa Loa (eye worm)	kap beta 3 protein	0.0011	0.0061	0.0061
Loa Loa (eye worm)	RNA binding protein	0.0199	0.3063	0.3063
Onchocerca volvulus		0.0009	0.0028	0.0097
Brugia malayi	TAR-binding protein	0.0199	0.3063	0.9174
Brugia malayi	DIX domain containing protein	0.0009	0.0028	0.0083
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0069	0.0975	0.0975
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0048	0.065	1
Echinococcus granulosus	segment polarity protein dishevelled	0.0009	0.0028	0.0028
Echinococcus granulosus	transportin 1	0.0011	0.0061	0.0061

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)		Inhibition of human leukocyte elastase	ChEMBL.	19904934
Activity (binding)		Inhibition of human proteinase 3	ChEMBL.	19904934
Ki (binding)	= 3.9 nM	Inhibition of human leukocyte elastase after 20 mins	ChEMBL.	19904934

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: CHEMBL566475

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 1059880