TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 371.904 | Formula: C21H26ClN3O
H donors: 1 H acceptors: 2 LogP: 4.4 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CN(CCCCCNC(=O)c1cccc2c1nc1ccccc1c2)C.Cl
InChi: 1S/C21H25N3O.ClH/c1-24(2)14-7-3-6-13-22-21(25)18-11-8-10-17-15-16-9-4-5-12-19(16)23-20(17)18;/h4-5,8-12,15H,3,6-7,13-14H2,1-2H3,(H,22,25);1H
InChiKey: KMRBYHZCPACHSV-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

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)	hypothetical protein	0.0007	0.00000010475	0.0001
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0007	0	0.5
Echinococcus multilocularis	transient receptor potential cation channel	0.0008	0.0012	0.0012
Echinococcus granulosus	transient receptor potential cation channel	0.0007	0.00000010475	0.00000010487
Onchocerca volvulus		0.0007	0	0.5
Echinococcus granulosus	ankyrin repeat protein	0.1333	0.9938	0.9949
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0012	1
Schistosoma mansoni	transient receptor potential channel	0.0008	0.0012	0.0012
Echinococcus multilocularis	ankyrin repeat protein	0.1333	0.9938	0.9938
Schistosoma mansoni	transient receptor potential channel	0.0007	0.00000010475	0.00000010541
Leishmania major	hypothetical protein, conserved	0.0007	0	0.5
Schistosoma mansoni	transient receptor potential cation channel subfamily A member	0.1333	0.9938	1
Toxoplasma gondii	transporter, cation channel family protein	0.0007	0	0.5
Trypanosoma brucei	inositol 1,4,5-trisphosphate receptor	0.0007	0	0.5
Trypanosoma cruzi	inositol 1,4,5-trisphosphate receptor, putative	0.0007	0	0.5
Echinococcus granulosus	transient receptor potential cation channel	0.134	0.9988	1
Toxoplasma gondii	transporter, cation channel family protein	0.0007	0	0.5
Echinococcus multilocularis	short transient receptor potential channel 6	0.0008	0.0012	0.0012
Leishmania major	hypothetical protein, unknown function	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0.00000010475	0.0001
Echinococcus granulosus	short transient receptor potential channel 6	0.0008	0.0012	0.0012
Onchocerca volvulus	Transient receptor potential cation channel trpm homolog	0.0007	0	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0007	0	0.5
Brugia malayi	olfactory channel protein osm-9	0.0008	0.0012	1
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0007	0	0.5
Toxoplasma gondii	transporter, cation channel family protein	0.0007	0	0.5
Trypanosoma brucei	Voltage-dependent calcium channel subunit, putative	0.0007	0	0.5
Schistosoma mansoni	transient receptor potential channel	0.0007	0.00000010475	0.00000010541
Toxoplasma gondii	hypothetical protein	0.0007	0	0.5
Onchocerca volvulus	Transient receptor potential cation channel trpm homolog	0.0007	0	0.5
Trypanosoma cruzi	Voltage-dependent calcium channel subunit, putative	0.0007	0	0.5
Echinococcus multilocularis	transient receptor potential cation channel	0.0007	0.00000010475	0.00000010475
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0007	0	0.5
Toxoplasma gondii	hypothetical protein	0.0007	0	0.5
Echinococcus granulosus	transient receptor potential cation channel	0.0008	0.0012	0.0012
Leishmania major	calcium channel protein, putative,ion transporter, putative	0.0007	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 450 nM	Inhibition murine leukemia L1210 cell growth in culture	ChEMBL.	3560161
IC50 (functional)	= 1800 nM	Inhibition of human colon tumor (HCT-8) cell growth in culture	ChEMBL.	3560161
ILS (functional)	= 35 %	Percentage increase in life span of tumor bearing animals compared to non treated, tumor-bearing controls when treated at the optimal dose of 225 mg/kg/day ip (P388)	ChEMBL.	3560161

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	3560161
Mus musculus	ChEMBL23	3560161

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: CHEMBL1203696

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 940362