TDR Targets

Basic information

Technical information

TDR Targets ID: 603613
Name: N'-(7-chloroquinolin-4-yl)-N,N-dimethylpropan e-1,3-diamine
MW: 263.766 | Formula: C14H18ClN3
H donors: 1 H acceptors: 1 LogP: 3.2 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CN(CCCNc1ccnc2c1ccc(c2)Cl)C
InChi: 1S/C14H18ClN3/c1-18(2)9-3-7-16-13-6-8-17-14-10-11(15)4-5-12(13)14/h4-6,8,10H,3,7,9H2,1-2H3,(H,16,17)
InChiKey: WEXXUYMWTQIYRE-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

N'-(7-chloro-4-quinolyl)-N,N-dimethyl-propane-1,3-diamine
N'-(7-chloro-4-quinolyl)-N,N-dimethylpropane-1,3-diamine
3-[(7-chloro-4-quinolyl)amino]propyl-dimethyl-amine
N'-(7-chloroquinolin-4-yl)-N,N-dimethyl-propane-1,3-diamine

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
Leishmania major	hypothetical protein, conserved	0.014991	0.0112063	1
Toxoplasma gondii	alpha/beta hydrolase fold domain-containing protein	0.014991	0.0112063	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.00777066	0.000723351	0.000723351
Echinococcus granulosus	hormone sensitive lipase	0.696045	1	1
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.696045	1	1
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0295306	0.0323157	1
Toxoplasma gondii	alpha/beta hydrolase fold domain-containing protein	0.014991	0.0112063	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.014991	0.0112063	0.0112063
Treponema pallidum	N-acetylphosphinothricin-tripetide-deacetylase	0.014991	0.0112063	0.5
Trypanosoma cruzi	Isoprenylcysteine alpha-carbonyl methylesterase, putative	0.014991	0.0112063	1
Brugia malayi	Serotonin receptor	0.0505933	0.0628957	1
Echinococcus granulosus	carboxylesterase 5A	0.00777066	0.000723351	0.000723351
Loa Loa (eye worm)	hypothetical protein	0.00777066	0.000723351	0.000723351
Mycobacterium leprae	Possible lipase LipU	0.014991	0.0112063	0.5
Loa Loa (eye worm)	aryl-acylamidase	0.014991	0.0112063	0.0112063
Echinococcus multilocularis	carboxylesterase 5A	0.00777066	0.000723351	0.000723351
Loa Loa (eye worm)	hypothetical protein	0.00777066	0.000723351	0.000723351
Loa Loa (eye worm)	acetylcholinesterase 1	0.00777066	0.000723351	0.000723351
Echinococcus multilocularis	hormone sensitive lipase	0.696045	1	1
Echinococcus granulosus	acetylcholinesterase	0.00777066	0.000723351	0.000723351
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.027451	0.0292964	1
Trypanosoma cruzi	Isoprenylcysteine alpha-carbonyl methylesterase, putative	0.014991	0.0112063	1
Loa Loa (eye worm)	ammd protein	0.014991	0.0112063	0.0112063
Loa Loa (eye worm)	hypothetical protein	0.696045	1	1
Leishmania major	ecotin, putative	0.014991	0.0112063	1
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.696045	1	1
Brugia malayi	aryl-acylamidase	0.014991	0.0112063	0.178173
Trichomonas vaginalis	Esterase, putative	0.014991	0.0112063	0.5
Plasmodium falciparum	endoplasmic reticulum oxidoreductin, putative	0.00727244	0	0.5
Echinococcus multilocularis	acetylcholinesterase	0.00777066	0.000723351	0.000723351
Plasmodium vivax	endoplasmic reticulum oxidoreductin, putative	0.00727244	0	0.5
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0295306	0.0323157	1
Echinococcus granulosus	acetylcholinesterase	0.00777066	0.000723351	0.000723351
Trichomonas vaginalis	Esterase, putative	0.014991	0.0112063	0.5
Echinococcus multilocularis	acetylcholinesterase	0.00777066	0.000723351	0.000723351
Trypanosoma brucei	Isoprenylcysteine alpha-carbonyl methylesterase, putative	0.014991	0.0112063	1
Onchocerca volvulus		0.014991	0.0112063	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.014991	0.0112063	0.5
Brugia malayi	Carboxylesterase family protein	0.00777066	0.000723351	0.0115008
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9D	0.014991	0.0112063	1
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.696045	1	1
Loa Loa (eye worm)	carboxylesterase	0.00777066	0.000723351	0.000723351
Trichomonas vaginalis	Esterase, putative	0.014991	0.0112063	0.5
Schistosoma mansoni	memapsin-2 (A01 family)	0.0431373	0.0520707	0.0520707
Trypanosoma cruzi	Alpha/beta hydrolase domain-containing protein	0.014991	0.0112063	1
Brugia malayi	Carboxylesterase family protein	0.00777066	0.000723351	0.0115008

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence.	ChEMBL.	22096101
CC50 (functional)	> 10 uM	Huh7 cytotoxicity for Pf inhibitors	Novartis-GNF Malaria Box.	No reference
CC50	> 10 uM	NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7)	ChEMBL.	18579783
EC50 (functional)	= 0.0763 uM	W2 Pf proliferation inhibition	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 0.0763 uM	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
EC50 (functional)	= 0.0769 uM	PF proliferation inhibition 3D7	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 0.0769 uM	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
IFI promiscuity index	= 0	IFI promiscuity index	Novartis-GNF Malaria Box.	No reference
Inhibition (functional)	= -1.76 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 0.62 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 1.15 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 4 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 10 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 100 %	GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 100 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition frequency index (IFI) (functional)	= 0	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= 4 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 10 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 100 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 100 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.55	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.283 uM	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth.	ChEMBL.	20485427

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	18579783

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: CHEMBL581588
Search by GSK
Search by Novartis-GNF Malaria Box

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 603613