TDR Targets

Basic information

Technical information

TDR Targets ID: 606585
Name: 3-(3-diethylaminopropyl)-1-(2-dimethylaminoet hyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl) methyl]thiourea
MW: 445.664 | Formula: C24H39N5OS
H donors: 2 H acceptors: 1 LogP: 2.96 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: CCN(CCCNC(=S)N(Cc1cc2cc(C)cc(c2[nH]c1=O)C)CCN(C)C)CC
InChi: 1S/C24H39N5OS/c1-7-28(8-2)11-9-10-25-24(31)29(13-12-27(5)6)17-21-16-20-15-18(3)14-19(4)22(20)26-23(21)30/h14-16H,7-13,17H2,1-6H3,(H,25,31)(H,26,30)
InChiKey: PUGYSPVKFJEDRT-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

3-(3-diethylaminopropyl)-1-(2-dimethylaminoethyl)-1-[(2-keto-6,8-dimethyl-1H-quinolin-3-yl)methyl]thiourea
ASN 03367897

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
Echinococcus multilocularis	Zinc finger, PHD finger	0.00473517	0.345018	0.342056
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.00473517	0.345018	0.342056
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.00473517	0.345018	0.342056
Loa Loa (eye worm)	phosphatidylinositol 3	0.00473517	0.345018	0.345018
Schistosoma mansoni	fructose-16-bisphosphatase-related	0.00642046	0.616164	0.614428
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.00473517	0.345018	0.342056
Schistosoma mansoni	hypothetical protein	0.00407101	0.238162	0.234717
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.00473517	0.345018	0.342056
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.00473517	0.345018	0.342056
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.00880618	1	1
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.00473517	0.345018	0.556707
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.00473517	0.345018	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.00473517	0.345018	0.342056
Toxoplasma gondii	fructose-bisphospatase II	0.00642046	0.616164	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.00473517	0.345018	0.342056
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.00473517	0.345018	0.342056
Loa Loa (eye worm)	hypothetical protein	0.00407101	0.238162	0.238162
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.00473517	0.345018	0.342056
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.00473517	0.345018	0.342056
Loa Loa (eye worm)	hypothetical protein	0.00407101	0.238162	0.238162
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.00473517	0.345018	0.342056
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.00473517	0.345018	0.342056
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.00880618	1	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.003659	0.171873	0.168128
Loa Loa (eye worm)	phosphatidylinositol 3	0.003659	0.171873	0.171873
Brugia malayi	hypothetical protein	0.00407101	0.238162	0.234717
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.00473517	0.345018	0.342056
Brugia malayi	fructose-1,6-bisphosphatase	0.00642046	0.616164	0.614428
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.00880618	1	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.00473517	0.345018	0.342056
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.00880618	1	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.00473517	0.345018	0.342056
Trypanosoma brucei	fructose-1,6-bisphosphatase	0.00642046	0.616164	0.614428
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.00880618	1	1
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.00261871	0.0045019	0.0045019
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.00261871	0.0045019	0.0045019
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.00473517	0.345018	0.342056
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.00514718	0.411307	0.665081
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.00473517	0.345018	0.342056
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.00261871	0.0045019	0.0045019
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.00642046	0.616164	0.614428
Leishmania major	phosphatidylinositol 3-kinase, putative	0.00473517	0.345018	0.342056
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.00880618	1	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.00473517	0.345018	0.342056
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.00473517	0.345018	0.342056
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.00880618	1	1
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.00473517	0.345018	0.342056
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.003659	0.171873	0.168128
Entamoeba histolytica	hypothetical protein	0.00473517	0.345018	0.342056
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.00407101	0.238162	0.234717
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.00473517	0.345018	1
Loa Loa (eye worm)	fructose-1,6-bisphosphatase	0.00642046	0.616164	0.616164
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.00473517	0.345018	1
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.00642046	0.616164	0.614428
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.00473517	0.345018	0.342056
Echinococcus granulosus	fructose 16 bisphosphatase 1	0.00642046	0.616164	0.614428
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.00473517	0.345018	0.342056
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.00473517	0.345018	0.342056
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.00473517	0.345018	0.342056
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.00880618	1	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.00473517	0.345018	0.342056
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.00473517	0.345018	0.342056
Leishmania major		0.00642046	0.616164	0.614428
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.00880618	1	1
Loa Loa (eye worm)	hypothetical protein	0.00473517	0.345018	0.345018
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.00473517	0.345018	0.556707
Echinococcus multilocularis	fructose 1,6 bisphosphatase 1	0.00642046	0.616164	0.614428
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.00473517	0.345018	0.342056
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.00473517	0.345018	0.342056
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.00473517	0.345018	0.342056
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.00880618	1	1
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.00880618	1	1
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.00880618	1	1
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.00473517	0.345018	0.342056

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)	> 100 uM	Huh7 cytotoxicity for Pf inhibitors	Novartis-GNF Malaria Box.	No reference
CC50	> 100 uM	NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7)	ChEMBL.	18579783
EC50 (functional)	= 1.995 uM	W2 Pf proliferation inhibition	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 1.995 uM	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
EC50 (functional)	= 2.421 uM	PF proliferation inhibition 3D7	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 2.421 uM	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
IFI promiscuity index	= 0.0339	IFI promiscuity index	Novartis-GNF Malaria Box.	No reference

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: CHEMBL582686
Search by Novartis-GNF Malaria Box

Bibliographic References

No literature references available for this target.

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Detailed information for compound 606585