TDR Targets

Basic information

Technical information

TDR Targets ID: 262426
Name: N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]prop yl]piperazin-1-yl]propyl]benzamide
MW: 466.018 | Formula: C26H32ClN5O
H donors: 2 H acceptors: 2 LogP: 4.34 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc2c(c1)nccc2NCCCN1CCN(CC1)CCCNC(=O)c1ccccc1
InChi: 1S/C26H32ClN5O/c27-22-8-9-23-24(10-13-29-25(23)20-22)28-11-4-14-31-16-18-32(19-17-31)15-5-12-30-26(33)21-6-2-1-3-7-21/h1-3,6-10,13,20H,4-5,11-12,14-19H2,(H,28,29)(H,30,33)
InChiKey: HZVRWUILLPQCFM-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

N-[3-[4-[3-[(7-chloro-4-quinolyl)amino]propyl]piperazin-1-yl]propyl]benzamide
N-[3-[4-[3-[(7-chloro-4-quinolyl)amino]propyl]-1-piperazinyl]propyl]benzamide
N-[3-[4-[3-[(7-chloro-4-quinolyl)amino]propyl]piperazino]propyl]benzamide

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	0.0529119	0.5	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0529	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529119	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529119	0.5	0.5
Brugia malayi	hypothetical protein	0.0529119	0.5	0.5
Onchocerca volvulus	Peroxidase homolog	0.0529	0.5	0.5
Schistosoma mansoni	peroxidasin	0.0529	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529119	0.5	0.5
Onchocerca volvulus		0.0529119	0.5	0.5
Onchocerca volvulus	Chorion peroxidase homolog	0.0529	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529119	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529119	0.5	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0529	0.5	0.5
Onchocerca volvulus	Peroxidasin homolog	0.0529	0.5	0.5
Loa Loa (eye worm)	blistered cuticle protein 3	0.0529119	0.5	0.5
Schistosoma mansoni	peroxidasin	0.0529119	0.5	0.5
Onchocerca volvulus		0.0529119	0.5	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0529119	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529119	0.5	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0529119	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529	0.5	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0529	0.5	0.5
Echinococcus multilocularis	peroxidasin	0.0529119	0.5	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0529119	0.5	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0529	0.5	0.5
Onchocerca volvulus		0.0529119	0.5	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0529	0.5	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0529	0.5	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0529119	0.5	0.5
Onchocerca volvulus	Peroxidasin homolog	0.0529119	0.5	0.5
Onchocerca volvulus	Peroxidasin homolog	0.0529	0.5	0.5
Onchocerca volvulus	Peroxidasin homolog	0.0529119	0.5	0.5
Echinococcus granulosus	peroxidasin	0.0529119	0.5	0.5
Onchocerca volvulus	Chorion peroxidase homolog	0.0529119	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529119	0.5	0.5
Onchocerca volvulus	Peroxidase homolog	0.0529119	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529	0.5	0.5
Brugia malayi	Blistered cuticle protein 3	0.0529119	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529	0.5	0.5
Loa Loa (eye worm)	blistered cuticle protein 3	0.0529	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529	0.5	0.5
Schistosoma mansoni	peroxidasin	0.0529	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529119	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529119	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529119	0.5	0.5
Onchocerca volvulus		0.0529	0.5	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0529119	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529	0.5	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0529119	0.5	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0529	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529	0.5	0.5
Schistosoma mansoni	peroxidasin	0.0529119	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529119	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529	0.5	0.5
Brugia malayi	Peroxidasin	0.0529119	0.5	0.5
Echinococcus granulosus	peroxidasin	0.0529	0.5	0.5
Brugia malayi	Blistered cuticle protein 3	0.0529	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529	0.5	0.5
Onchocerca volvulus	Dual oxidase homolog	0.0529	0.5	0.5
Onchocerca volvulus	Dual oxidase homolog	0.0529119	0.5	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0529119	0.5	0.5
Echinococcus multilocularis	peroxidasin	0.0529	0.5	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0529	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529	0.5	0.5
Onchocerca volvulus		0.0529	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529119	0.5	0.5
Onchocerca volvulus	Peroxidase homolog	0.0529	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529	0.5	0.5
Onchocerca volvulus	Peroxidase homolog	0.0529119	0.5	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0529	0.5	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0529119	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529119	0.5	0.5
Onchocerca volvulus		0.0529	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0529	0.5	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0529119	0.5	0.5
Brugia malayi	Peroxidasin	0.0529	0.5	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	0	Inhibition of scarpie prion formation in mouse ScN2a cell line at 1000 nM	ChEMBL.	16913719
Activity (functional)	= 1000 nM	Inhibition of scarpie prion formation in mouse ScN2a cell line	ChEMBL.	16913719
Activity (functional)	= 1000 nM	Inhibition of scarpie prion formation in mouse ScN2a cell line	ChEMBL.	16913719
Activity (ADMET)	= 7500 nM	Toxicity against ScN2a cell line	ChEMBL.	16913719
Activity (ADMET)	= 7500 nM	Toxicity against ScN2a cell line	ChEMBL.	16913719
CC50 (ADMET)	= 15600 nM	Toxicity against MRC5 cell line	ChEMBL.	16913719
CC50 (ADMET)	= 15600 nM	Toxicity against MRC5 cell line	ChEMBL.	16913719
CC50 (functional)	= 15.6 uM	Cytotoxicity was tested on human diploid embryonic lung cell line (MRC-5) (in vitro)	ChEMBL.	12570376
CC50 (functional)	= 15.6 uM	Cytotoxicity was tested on human diploid embryonic lung cell line (MRC-5) (in vitro)	ChEMBL.	12570376
EC50 (functional)	= 800 nM	Inhibition of scarpie prion formation in mouse ScN2a cell line relative to control	ChEMBL.	16913719
EC50 (functional)	= 800 nM	Inhibition of scarpie prion formation in mouse ScN2a cell line relative to control	ChEMBL.	16913719
IC50 (functional)	= 80.6 nM	Antimalarial activity was determined by its inhibition of Plasmodium falciparum FcB1 strain (in vitro)	ChEMBL.	12570376
IC50 (functional)	= 80.6 nM	Antimalaraial activity against CQ-resistant Plasmodium falciparum FcB1	ChEMBL.	16913719
IC50 (functional)	= 80.6 nM	Antimalarial activity was determined by its inhibition of Plasmodium falciparum FcB1 strain (in vitro)	ChEMBL.	12570376
IC50 (functional)	= 80.6 nM	Antimalaraial activity against CQ-resistant Plasmodium falciparum FcB1	ChEMBL.	16913719
Selectivity index (functional)	= 9.38	Selectivity index, toxicity against ScN2a cell line/EC50 for scarpie prion formation in mouse ScN2a cell line	ChEMBL.	16913719
Selectivity index (functional)	= 22.3	Selectivity index, toxicity against MRC5 cell line/EC50 for scarpie prion formation in mouse ScN2a cell line	ChEMBL.	16913719

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	16913719
Plasmodium falciparum	ChEMBL23	12570376

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: CHEMBL356238
PubChem: 10983484

Bibliographic References

2 literature references were collected for this gene.

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Detailed information for compound 262426