TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 227.687 | Formula: C11H14ClNO2
H donors: 1 H acceptors: 0 LogP: 1.52 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: N[C@@H]1CO[C@@H](O[C@H]1C)c1ccc(cc1)Cl
InChi: 1S/C11H14ClNO2/c1-7-10(13)6-14-11(15-7)8-2-4-9(12)5-3-8/h2-5,7,10-11H,6,13H2,1H3/t7-,10+,11-/m0/s1
InChiKey: VEOQWQJENTZERU-XROYCOCOSA-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

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
Loa Loa (eye worm)	norepinephrine transporter	0.1136	0.5	0.5
Echinococcus multilocularis	serotonin transporter	0.1136	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.1136	0.5	0.5
Echinococcus granulosus	serotonin transporter	0.1136	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.1136	0.5	0.5
Loa Loa (eye worm)	serotonin transporter b	0.1136	0.5	0.5
Loa Loa (eye worm)	solute carrier family 6 member 4	0.1136	0.5	0.5
Schistosoma mansoni	sodium/chloride dependent transporter	0.1136	0.5	0.5
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.1136	0.5	0.5
Treponema pallidum	sodium- and chloride- dependent transporter	0.1136	0.5	0.5
Onchocerca volvulus		0.1136	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.1136	0.5	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.1 mM	Inhibition of bovine brain PKC	ChEMBL.	17609123
Inhibition (functional)	= 39.4 %	Antiinflammatory activity in Kunming mouse assessed as inhibition of xylene-induced ear edema at 5 mg/kg, po after 24 hrs	ChEMBL.	17609123
Inhibition (functional)	= 39.4 %	Antiinflammatory activity in Kunming mouse assessed as inhibition of xylene-induced ear edema at 5 mg/kg, po after 24 hrs	ChEMBL.	17609123
Inhibition (functional)	= 54.5 %	Antiinflammatory activity in Kunming mouse assessed as inhibition of xylene-induced ear edema at 10 mg/kg, po after 24 hrs	ChEMBL.	17609123
Inhibition (functional)	= 54.5 %	Antiinflammatory activity in Kunming mouse assessed as inhibition of xylene-induced ear edema at 10 mg/kg, po after 24 hrs	ChEMBL.	17609123
Inhibition (functional)	= 66.7 %	Antiinflammatory activity in Kunming mouse assessed as inhibition of xylene-induced ear edema at 20 mg/kg, po after 24 hrs	ChEMBL.	17609123
Inhibition (functional)	= 66.7 %	Antiinflammatory activity in Kunming mouse assessed as inhibition of xylene-induced ear edema at 20 mg/kg, po after 24 hrs	ChEMBL.	17609123
Papp (ADMET)	= 7.01 10^-6 cm/s	Permeability from basolateral to apical side of human Caco2 cell membrane	ChEMBL.	17609123
Papp (ADMET)	= 7.01 10^-6 cm/s	Permeability from basolateral to apical side of human Caco2 cell membrane	ChEMBL.	17609123
Papp (ADMET)	= 11.89 10^-6 cm/s	Permeability from apical to basolateral side of human Caco2 cell membrane	ChEMBL.	17609123
Papp (ADMET)	= 11.89 10^-6 cm/s	Permeability from apical to basolateral side of human Caco2 cell membrane	ChEMBL.	17609123
Ratio (ADMET)	= 1.7	Ratio of permeability from apical to basolateral side over basolateral to apical side of human Caco2 cell membrane	ChEMBL.	17609123
Time (ADMET)	= 118.3 s	Gastrointestinal toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 30 mins	ChEMBL.	17609123
Time (ADMET)	= 118.3 s	Gastrointestinal toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 30 mins	ChEMBL.	17609123
Time (ADMET)	= 118.5 s	Gastrointestinal toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 60 mins	ChEMBL.	17609123
Time (ADMET)	= 118.5 s	Gastrointestinal toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 60 mins	ChEMBL.	17609123
Time (ADMET)	= 118.7 s	Gastrointestinal toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 90 mins	ChEMBL.	17609123
Time (ADMET)	= 118.7 s	Gastrointestinal toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 90 mins	ChEMBL.	17609123
Time (ADMET)	= 118.9 s	Gastrointestinal toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 45 mins	ChEMBL.	17609123
Time (ADMET)	= 118.9 s	Gastrointestinal toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 45 mins	ChEMBL.	17609123

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: CHEMBL398078

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 452649