TDR Targets

Basic information

Technical information

TDR Targets ID: 263545
Name: N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]prop yl]piperazin-1-yl]propyl]acetamide
MW: 403.949 | Formula: C21H30ClN5O
H donors: 2 H acceptors: 2 LogP: 2.68 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)NCCCN1CCN(CC1)CCCNc1ccnc2c1ccc(c2)Cl
InChi: 1S/C21H30ClN5O/c1-17(28)23-7-2-10-26-12-14-27(15-13-26)11-3-8-24-20-6-9-25-21-16-18(22)4-5-19(20)21/h4-6,9,16H,2-3,7-8,10-15H2,1H3,(H,23,28)(H,24,25)
InChiKey: JCKSZKYQNYTZKL-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]acetamide
N-[3-[4-[3-[(7-chloro-4-quinolyl)amino]propyl]-1-piperazinyl]propyl]acetamide
N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]ethanamide
N-[3-[4-[3-[(7-chloro-4-quinolyl)amino]propyl]piperazino]propyl]acetamide

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
Onchocerca volvulus		0.0031	0.0054	0.004
Echinococcus multilocularis	para nitrobenzyl esterase	0.0072	0.0779	0.1075
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0779	0.1075
Brugia malayi	Carboxylesterase family protein	0.0072	0.0779	0.1075
Echinococcus granulosus	para nitrobenzyl esterase	0.0072	0.0779	0.1075
Echinococcus granulosus	acetylcholinesterase	0.0423	0.7064	1
Plasmodium falciparum	phd finger protein, putative	0.0029	0.0021	0.5
Loa Loa (eye worm)	jmjC domain-containing protein	0.0035	0.0131	0.0156
Echinococcus granulosus	acetylcholinesterase	0.0423284	0.5	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0588	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0423	0.7064	1
Onchocerca volvulus		0.0476	0.801	1
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0287	0.463	1
Echinococcus granulosus	carboxylesterase 5A	0.0423	0.7064	1
Echinococcus multilocularis	lysine specific demethylase 5A	0.0035	0.0131	0.0156
Loa Loa (eye worm)	hypothetical protein	0.005	0.0394	0.0528
Brugia malayi	Carboxylesterase family protein	0.0072	0.0779	0.1075
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.006	0.0573	0.0783
Brugia malayi	Heterochromatin protein 1	0.007	0.0759	0.1047
Echinococcus multilocularis	neuroligin	0.0072	0.0779	0.1075
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0072	0.0779	0.1075
Brugia malayi	Carboxylesterase family protein	0.0072	0.0779	0.1075
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0588	1	1
Brugia malayi	Pre-SET motif family protein	0.0418	0.6977	0.9877
Echinococcus granulosus	carboxylesterase 5A	0.0423284	0.5	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0423284	0.5	0.5
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0588	1	0.5
Echinococcus granulosus	neuroligin	0.0072	0.0779	0.1075
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0072	0.0779	0.1075
Loa Loa (eye worm)	carboxylesterase	0.0072	0.0779	0.1075
Onchocerca volvulus		0.0072	0.0779	0.0948
Brugia malayi	Carboxylesterase family protein	0.0423284	0.5	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0423284	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.0573	0.0783
Brugia malayi	Carboxylesterase family protein	0.0072	0.0779	0.1075
Brugia malayi	Carboxylesterase family protein	0.0423	0.7064	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0588	1	1
Loa Loa (eye worm)	hypothetical protein	0.0423	0.7064	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.006	0.0573	1
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0259	0.0259
Echinococcus granulosus	chromobox protein 1	0.007	0.0759	0.1047
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0206	0.0206
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0058	0.0534	0.0727
Loa Loa (eye worm)	carboxylesterase	0.0423	0.7064	1
Loa Loa (eye worm)	hypothetical protein	0.0423	0.7064	1
Echinococcus granulosus	acetylcholinesterase	0.0423284	0.5	0.5
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0131	0.0156
Giardia lamblia	Fructose-bisphosphate aldolase	0.0588	1	1
Brugia malayi	chromobox protein homolog 3	0.0039	0.0206	0.0262
Loa Loa (eye worm)	carboxylesterase	0.0423284	0.5	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0423	0.7064	1
Schistosoma mansoni	jumonji domain containing protein	0.0076	0.0856	0.1185
Plasmodium vivax	SET domain protein, putative	0.006	0.0573	1
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0206	0.0206
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0042	0.0259	0.0298
Echinococcus multilocularis	jumonji domain containing protein	0.0041	0.0225	0.029
Echinococcus multilocularis	carboxylesterase 5A	0.0423	0.7064	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0072	0.0779	0.1075
Trichomonas vaginalis	chromobox protein, putative	0.007	0.0759	0.0759
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.006	0.0573	0.0783
Loa Loa (eye worm)	acetylcholinesterase 1	0.0423	0.7064	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0779	0.1075
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0779	0.1075
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0072	0.0779	0.1075
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0259	0.0259
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0039	0.0206	0.0231
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0779	0.1075
Brugia malayi	jmjC domain containing protein	0.0095	0.1206	0.1683
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0206	0.0262
Brugia malayi	Carboxylesterase family protein	0.0423284	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0423284	0.5	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0423	0.7064	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0779	0.1075
Brugia malayi	hypothetical protein	0.0072	0.0779	0.1075
Schistosoma mansoni	acetylcholinesterase	0.0072	0.0779	0.1075
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0588	1	1
Echinococcus multilocularis	carboxylesterase 5A	0.0423284	0.5	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0072	0.0779	0.0779
Brugia malayi	jmjC domain containing protein	0.0035	0.0131	0.0156
Loa Loa (eye worm)	jmjC domain-containing protein	0.006	0.0576	0.0788
Trichomonas vaginalis	set domain proteins, putative	0.0476	0.801	0.801
Onchocerca volvulus		0.0072	0.0779	0.0948
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0588	1	1
Onchocerca volvulus		0.0072	0.0779	0.0948
Schistosoma mansoni	chromobox protein	0.007	0.0759	0.1047
Onchocerca volvulus		0.0072	0.0779	0.0948
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0423284	0.5	0.5
Treponema pallidum	fructose-bisphosphate aldolase	0.0588	1	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.0423284	0.5	0.5
Schistosoma mansoni	chromobox protein	0.007	0.0759	0.1047
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0072	0.0779	0.1076
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0095	0.1206	0.1683
Onchocerca volvulus		0.0072	0.0779	0.0948
Loa Loa (eye worm)	hypothetical protein	0.0423284	0.5	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.006	0.0573	0.0783
Echinococcus granulosus	jumonji domain containing protein	0.0041	0.0225	0.029
Loa Loa (eye worm)	carboxylesterase	0.0072	0.0779	0.1075
Trichomonas vaginalis	chromobox protein, putative	0.007	0.0759	0.0759
Echinococcus granulosus	lysine specific demethylase 5A	0.0035	0.0131	0.0156
Echinococcus granulosus	histone lysine methyltransferase setb	0.006	0.0573	0.0783
Schistosoma mansoni	gliotactin	0.0072	0.0779	0.1075
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.006	0.0573	0.0783
Brugia malayi	Pre-SET motif family protein	0.006	0.0573	0.0783
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0072	0.0779	0.1075
Onchocerca volvulus		0.0072	0.0779	0.0948
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0072	0.0779	0.1075
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0054	0.0046
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0418	0.6977	0.9877
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0072	0.0779	0.1075
Echinococcus multilocularis	chromobox protein 1	0.007	0.0759	0.1047
Brugia malayi	Carboxylesterase family protein	0.0423	0.7064	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0588	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0588	1	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0095	0.1206	0.1683
Loa Loa (eye worm)	heterochromatin protein 1	0.007	0.0759	0.1047
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.006	0.0573	0.0783
Schistosoma mansoni	BC026374 protein (S09 family)	0.0072	0.0779	0.1075
Echinococcus granulosus	BC026374 protein S09 family	0.0072	0.0779	0.1075
Trichomonas vaginalis	spcc417.12 protein, putative	0.0072	0.0779	0.0779
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0287	0.463	0.5
Echinococcus multilocularis	chromobox protein 1	0.007	0.0759	0.1047
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0287	0.463	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0779	0.1075
Echinococcus granulosus	chromobox protein 1	0.007	0.0759	0.1047
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0588	1	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0131	0.0156
Echinococcus granulosus	acetylcholinesterase	0.0423	0.7064	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0779	0.1075

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (functional)	= 32 uM	Cytotoxicity was tested on human diploid embryonic lung cell line (MRC-5) (in vitro)	ChEMBL.	12570376
CC50 (functional)	= 32 uM	Cytotoxicity was tested on human diploid embryonic lung cell line (MRC-5) (in vitro)	ChEMBL.	12570376
CD50 (ADMET)	= 32 uM	Cytotoxicity against human MRC5 cells	ChEMBL.	19361896
IC50 (functional)	= 396 nM	Antimalarial activity was determined by its inhibition of Plasmodium falciparum FcB1 strain (in vitro)	ChEMBL.	12570376
IC50 (functional)	= 396 nM	Antimalarial activity was determined by its inhibition of Plasmodium falciparum FcB1 strain (in vitro)	ChEMBL.	12570376
IC50 (functional)	= 396 nM	Antimalarial activity against Plasmodium falciparum FcB1/Columbia erythrocytes infected human MRC5 cells	ChEMBL.	19361896

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
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: CHEMBL152875
PubChem: 10916465

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 263545