TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 167.205 | Formula: C9H13NO2
H donors: 2 H acceptors: 2 LogP: -1.46 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CNC1C2C=CC(C1C(=O)O)C2
InChi: 1S/C9H13NO2/c1-10-8-6-3-2-5(4-6)7(8)9(11)12/h2-3,5-8,10H,4H2,1H3,(H,11,12)
InChiKey: ICXUHHKHSVYMOB-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Brugia malayi	Cathepsin L-like precursor	0.0018	0.1053	0.3513
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.1053	1
Brugia malayi	Cathepsin L-like precursor	0.0018	0.1053	0.3513
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.1053	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.025	0.0833
Schistosoma mansoni	lamin	0.0029	0.2997	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.1053	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0018	0.1053	0.2673
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0016	0.0616	0.2055
Echinococcus multilocularis	lamin	0.0029	0.2997	1
Echinococcus granulosus	lamin dm0	0.0029	0.2997	1
Echinococcus multilocularis	cysteine protease	0.0018	0.1053	0.2673
Entamoeba histolytica	cysteine proteinase, putative	0.0018	0.1053	1
Brugia malayi	Cathepsin L-like precursor	0.0018	0.1053	0.3513
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0018	0.1053	0.2673
Brugia malayi	cytoplasmic intermediate filament protein	0.0016	0.0616	0.2055
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0018	0.1053	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.1053	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0018	0.1053	0.2673
Brugia malayi	Cathepsin L-like precursor	0.0018	0.1053	0.3513
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.1053	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.1053	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0063	0.8947	0.8824
Onchocerca volvulus	Cathepsin L homolog	0.0018	0.1053	0.3513
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0018	0.1053	0.3513
Plasmodium vivax	vivapain-2	0.0018	0.1053	0.5
Loa Loa (eye worm)	hypothetical protein	0.0028	0.2903	0.9687
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.1053	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0018	0.1053	0.2673
Onchocerca volvulus		0.0018	0.1053	0.3513
Onchocerca volvulus	Cathepsin F homolog	0.0018	0.1053	0.3513
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.1053	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0018	0.1053	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.1053	1
Onchocerca volvulus		0.0018	0.1053	0.3513
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.1053	1
Loa Loa (eye worm)	cysteine protease	0.0018	0.1053	0.3513
Brugia malayi	intermediate filament protein	0.0029	0.2997	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0018	0.1053	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.1053	1
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0014	0.0343	0.1146
Echinococcus multilocularis	cysteine protease	0.0018	0.1053	0.2673
Loa Loa (eye worm)	hypothetical protein	0.0013	0.025	0.0833
Brugia malayi	Cathepsin L-like precursor	0.0018	0.1053	0.3513
Echinococcus multilocularis	lamin dm0	0.0029	0.2997	1
Echinococcus granulosus	lamin	0.0029	0.2997	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0018	0.1053	0.3513
Trypanosoma cruzi	major cysteine proteinase, putative	0.0054	0.7404	0.7098
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0018	0.1053	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0018	0.1053	0.3513
Onchocerca volvulus		0.0018	0.1053	0.3513
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.1053	1
Echinococcus multilocularis	musashi	0.0029	0.2997	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.1053	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0343	0.1146
Schistosoma mansoni	cathepsin F (C01 family)	0.0018	0.1053	0.3513
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.1053	1
Loa Loa (eye worm)	fibroinase	0.0018	0.1053	0.3513
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.1053	1
Onchocerca volvulus		0.0029	0.2997	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0018	0.1053	0.3513
Schistosoma mansoni	intermediate filament proteins	0.0029	0.2997	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.1053	1
Entamoeba histolytica	cysteine protease, putative	0.0018	0.1053	1
Echinococcus granulosus	cathepsin l1	0.0018	0.1053	0.3513
Onchocerca volvulus	Cathepsin L homolog	0.0018	0.1053	0.3513
Toxoplasma gondii	cathepsin CPL	0.0018	0.1053	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.1053	1
Brugia malayi	Papain family cysteine protease containing protein	0.0018	0.1053	0.3513
Loa Loa (eye worm)	hypothetical protein	0.0029	0.2997	1
Schistosoma mansoni	lamin	0.0029	0.2997	1
Brugia malayi	Cathepsin L-like precursor	0.0018	0.1053	0.3513
Onchocerca volvulus		0.0018	0.1053	0.3513
Loa Loa (eye worm)	hypothetical protein	0.0018	0.1053	0.3513
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.1053	1
Onchocerca volvulus		0.0029	0.2997	1
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.2997	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0018	0.1053	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.1053	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.1053	1
Plasmodium vivax	vivapain-2	0.0018	0.1053	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0018	0.1053	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.1053	1
Onchocerca volvulus		0.0018	0.1053	0.3513
Onchocerca volvulus		0.0018	0.1053	0.3513
Brugia malayi	Intermediate filament tail domain containing protein	0.0029	0.2997	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.2997	1
Echinococcus granulosus	intermediate filament protein	0.0029	0.2997	1
Loa Loa (eye worm)	ctsf protein	0.0018	0.1053	0.3513
Onchocerca volvulus		0.0018	0.1053	0.3513
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0018	0.1053	0.3513
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.1053	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.1053	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 250 uM	Inhibition of [3H]GABA uptake at GAT2 in mouse neurons after 3 mins by scintillation counting analysis	ChEMBL.	23398473
IC50 (binding)	> 250 uM	Inhibition of [3H]GABA uptake at GAT2 in mouse astrocytes after 3 mins by scintillation counting analysis	ChEMBL.	23398473
IC50 (binding)	> 500 uM	Inhibition of [3H]GABA uptake at mouse GAT4 expressed in HEK293 cells after 3 mins by scintillation counting analysis	ChEMBL.	23398473
IC50 (binding)	> 500 uM	Inhibition of [3H]GABA uptake at mouse GAT3 expressed in HEK293 cells after 3 mins by scintillation counting analysis	ChEMBL.	23398473
IC50 (binding)	> 500 uM	Inhibition of [3H]GABA uptake at mouse GAT2 expressed in HEK293 cells after 3 mins by scintillation counting analysis	ChEMBL.	23398473
IC50 (binding)	> 500 uM	Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 3 mins by scintillation counting analysis	ChEMBL.	23398473

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: CHEMBL2326028

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 1726488