TDR Targets

Basic information

Technical information

TDR Targets ID: 1402223
Name: 8-[3-(3,5-dimethylphenoxy)propoxy]quinoline
MW: 307.386 | Formula: C20H21NO2
H donors: 0 H acceptors: 1 LogP: 4.91 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cc(OCCCOc2cccc3c2nccc3)cc(c1)C
InChi: 1S/C20H21NO2/c1-15-12-16(2)14-18(13-15)22-10-5-11-23-19-8-3-6-17-7-4-9-21-20(17)19/h3-4,6-9,12-14H,5,10-11H2,1-2H3
InChiKey: OCUJMFHSJNEUAI-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

MLS000574421
ZINC02984291
SMR000195085

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	polymerase (DNA directed) iota	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	K(lysine) acetyltransferase 2A	Starlite/ChEMBL	No references
Homo sapiens	microtubule-associated protein tau	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Babesia bovis	histone acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Plasmodium berghei	histone acetyltransferase GCN5, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Plasmodium knowlesi	histone acetyltransferase GCN5, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Echinococcus granulosus	histone acetyltransferase KAT2B	Get druggable targets OG5_127781	All targets in OG5_127781
Candida albicans	bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Schistosoma japonicum	ko:K06062 p300/CBP-associated factor, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Echinococcus granulosus	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Neospora caninum	hypothetical protein	Get druggable targets OG5_127781	All targets in OG5_127781
Giardia lamblia	Histone acetyltransferase GCN5	Get druggable targets OG5_127781	All targets in OG5_127781
Neospora caninum	Bromodomain containing protein, related	Get druggable targets OG5_127781	All targets in OG5_127781
Loa Loa (eye worm)	acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Brugia malayi	acetyltransferase, GNAT family protein	Get druggable targets OG5_127781	All targets in OG5_127781
Echinococcus multilocularis	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Cryptosporidium parvum	GCN5 like acetylase + bromodomain	Get druggable targets OG5_127781	All targets in OG5_127781
Candida albicans	bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Plasmodium falciparum	histone acetyltransferase GCN5	Get druggable targets OG5_127781	All targets in OG5_127781
Schistosoma japonicum	ko:K04380 microtubule-associated protein tau, putative	Get druggable targets OG5_133504	All targets in OG5_133504
Cryptosporidium hominis	histone acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Entamoeba histolytica	acetyltransferase, GNAT family	Get druggable targets OG5_127781	All targets in OG5_127781
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	Get druggable targets OG5_127781	All targets in OG5_127781
Theileria parva	histone acetyltransferase Gcn5, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Plasmodium yoelii	histone acetyltransferase GCN5-related	Get druggable targets OG5_127781	All targets in OG5_127781
Echinococcus granulosus	histone acetyltransferase KAT2B	Get druggable targets OG5_127781	All targets in OG5_127781
Schistosoma mansoni	microtubule-associated protein tau	Get druggable targets OG5_133504	All targets in OG5_133504
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	Get druggable targets OG5_127781	All targets in OG5_127781
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	Get druggable targets OG5_127781	All targets in OG5_127781
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	Get druggable targets OG5_127781	All targets in OG5_127781
Plasmodium vivax	histone acetyltransferase GCN5, putative	Get druggable targets OG5_127781	All targets in OG5_127781

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0175	0.1945	0.1873
Entamoeba histolytica	hypothetical protein	0.0043	0.0335	0.8435
Echinococcus multilocularis	carboxylesterase 5A	0.0286	0.33	0.324
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0051	0.0433	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0286	0.33	0.324
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0051	0.0433	0.5
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0051	0.0433	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0048	0.0394	0.0308
Echinococcus multilocularis	acetylcholinesterase	0.0286	0.33	0.324
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0394	0.0952
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0335	0.0249
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0089	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0089	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0394	0.0952
Schistosoma mansoni	gliotactin	0.0048	0.0394	0.0308
Echinococcus granulosus	geminin	0.0205	0.2307	0.2238
Brugia malayi	hypothetical protein	0.0048	0.0394	0.0952
Loa Loa (eye worm)	carboxylesterase	0.0286	0.33	1
Leishmania major	DNA polymerase kappa, putative	0.0023	0.0089	0.5
Schistosoma mansoni	hypothetical protein	0.0205	0.2307	0.2238
Mycobacterium ulcerans	carboxylesterase, LipT	0.0048	0.0394	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0089	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0048	0.0394	0.0308
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0089	1
Trypanosoma brucei	unspecified product	0.0023	0.0089	1
Entamoeba histolytica	hypothetical protein	0.0043	0.0335	0.8435
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0394	0.0952
Echinococcus multilocularis	geminin	0.0205	0.2307	0.2238
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0051	0.0433	0.0348
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0335	0.0249
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0051	0.0433	1
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0175	0.1945	0.1873
Onchocerca volvulus		0.0048	0.0394	0.5
Brugia malayi	Carboxylesterase family protein	0.0286	0.33	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0048	0.0394	0.0308
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0394	0.0952
Echinococcus granulosus	acetylcholinesterase	0.0286	0.33	0.324
Onchocerca volvulus		0.0048	0.0394	0.5
Echinococcus multilocularis	para nitrobenzyl esterase	0.0048	0.0394	0.0308
Brugia malayi	Carboxylesterase family protein	0.0048	0.0394	0.0952
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0048	0.0394	0.0308
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0048	0.0394	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0023	0.0089	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0089	1
Echinococcus granulosus	carboxylesterase 5A	0.0286	0.33	0.324
Schistosoma mansoni	hypothetical protein	0.0205	0.2307	0.2238
Echinococcus granulosus	histone acetyltransferase KAT2B	0.017	0.1885	0.1812
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0089	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0048	0.0394	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0048	0.0394	0.0308
Entamoeba histolytica	acetyltransferase, GNAT family	0.0047	0.0381	1
Entamoeba histolytica	hypothetical protein	0.0043	0.0335	0.8435
Loa Loa (eye worm)	hypothetical protein	0.0286	0.33	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0286	0.33	1
Onchocerca volvulus		0.0048	0.0394	0.5
Brugia malayi	Carboxylesterase family protein	0.0048	0.0394	0.0952
Plasmodium falciparum	histone acetyltransferase GCN5	0.0047	0.0381	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0089	0.5
Brugia malayi	Carboxylesterase family protein	0.0048	0.0394	0.0952
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0089	0.5
Leishmania major	DNA polymerase eta, putative	0.0023	0.0089	0.5
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0048	0.0394	0.0308
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0051	0.0433	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0048	0.0394	0.0308
Trypanosoma cruzi	DNA polymerase eta, putative	0.0023	0.0089	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0089	1
Entamoeba histolytica	hypothetical protein	0.0043	0.0335	0.8435
Giardia lamblia	Histone acetyltransferase GCN5	0.0047	0.0381	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0394	0.0952
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0048	0.0394	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0089	1
Echinococcus granulosus	acetylcholinesterase	0.0286	0.33	0.324
Loa Loa (eye worm)	hypothetical protein	0.0286	0.33	1
Loa Loa (eye worm)	carboxylesterase	0.0048	0.0394	0.0952
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0394	0.0952
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0089	1
Echinococcus multilocularis	neuroligin	0.0048	0.0394	0.0308
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0089	1
Brugia malayi	Carboxylesterase family protein	0.0286	0.33	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0048	0.0394	0.887
Schistosoma mansoni	acetylcholinesterase	0.0048	0.0394	0.0308
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0048	0.0394	0.0308
Brugia malayi	hypothetical protein	0.0043	0.0335	0.0767
Schistosoma mansoni	hypothetical protein	0.0043	0.0335	0.0249
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0023	0.0089	0.5
Brugia malayi	acetyltransferase, GNAT family protein	0.0175	0.1945	0.578
Onchocerca volvulus		0.0048	0.0394	0.5
Onchocerca volvulus		0.0048	0.0394	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0089	1
Brugia malayi	Carboxylesterase family protein	0.0048	0.0394	0.0952
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0089	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0089	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.0048	0.0394	0.0308
Loa Loa (eye worm)	carboxylesterase	0.0048	0.0394	0.0952
Trichomonas vaginalis	spcc417.12 protein, putative	0.0048	0.0394	0.887
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0335	0.0249
Loa Loa (eye worm)	acetyltransferase	0.0175	0.1945	0.578
Echinococcus granulosus	neuroligin	0.0048	0.0394	0.0308
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0394	0.0952
Schistosoma mansoni	BC026374 protein (S09 family)	0.0048	0.0394	0.0308
Echinococcus multilocularis	acetylcholinesterase	0.0286	0.33	0.324
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0089	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0089	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 32.4 uM	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]	ChEMBL.	No reference
Potency (functional)	= 1.9953 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.5481 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	4.1475 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	5.0119 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398]	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	14.581 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (binding)	= 17.7828 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	18.3564 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 22.3872 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 22.3872 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.9349 uM	PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	32.6427 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	100 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23
Plasmodium falciparum	ChEMBL23

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: CHEMBL1558849

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 1402223