TDR Targets

Basic information

Technical information

TDR Targets ID: 69816
Name: 2-oxo-N-quinolin-6-yl-2-[1-(1,3-thiazol-4-ylm ethyl)indol-3-yl]acetamide
MW: 412.464 | Formula: C23H16N4O2S
H donors: 1 H acceptors: 4 LogP: 3.65 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C(=O)c1cn(c2c1cccc2)Cc1ncsc1)Nc1ccc2c(c1)cccn2
InChi: 1S/C23H16N4O2S/c28-22(23(29)26-16-7-8-20-15(10-16)4-3-9-24-20)19-12-27(11-17-13-30-14-25-17)21-6-2-1-5-18(19)21/h1-10,12-14H,11H2,(H,26,29)
InChiKey: AVEHSQSXGIIMKF-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

2-oxo-N-(6-quinolyl)-2-[1-(thiazol-4-ylmethyl)indol-3-yl]acetamide
2-oxo-N-(6-quinolyl)-2-[1-(4-thiazolylmethyl)-3-indolyl]acetamide
2-oxo-N-quinolin-6-yl-2-[1-(1,3-thiazol-4-ylmethyl)indol-3-yl]ethanamide
2-keto-N-(6-quinolyl)-2-[1-(thiazol-4-ylmethyl)indol-3-yl]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
Echinococcus granulosus	Ribosomal protein S1 RNA binding domain	0.0108	0.1076	0.1412
Trichomonas vaginalis	deoxyhypusine synthase, putative	0.0303	0.3897	0.5
Schistosoma mansoni	glutamate receptor kainate	0.0277	0.3532	0.4742
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0042	0.0118	0.0122
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0548	0.7449	1
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0042	0.0118	0.5
Trypanosoma cruzi	deoxyhypusine synthase, putative	0.0114	0.1171	0.1066
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0118	0.0118
Echinococcus granulosus	glutamate receptor 2	0.02	0.2411	0.3211
Schistosoma mansoni	glutamate receptor AMPA	0.0277	0.3532	0.4742
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0042	0.0118	0.0122
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0308	0.3971	0.5314
Onchocerca volvulus		0.0042	0.0118	0.3579
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0108	0.1076	0.1412
Loa Loa (eye worm)	glutamate receptor 1	0.0277	0.3532	0.3532
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0118	0.0118
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0042	0.0118	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0308	0.3971	0.5314
Toxoplasma gondii	deoxyhypusine synthase	0.0303	0.3897	1
Brugia malayi	Glutamate receptor 2 precursor	0.0277	0.3532	0.3532
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0118	0.0118
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0042	0.0118	0.0122
Leishmania major	deoxyhypusine synthase, putative	0.0303	0.3897	0.3824
Giardia lamblia	Deoxyhypusine synthase, putative	0.0303	0.3897	0.5
Mycobacterium tuberculosis	Possible oxidoreductase	0.0042	0.0118	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0071	0.0544	0.073
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0724	1	1
Schistosoma mansoni	hypothetical protein	0.0056	0.0329	0.0442
Schistosoma mansoni	glutamate receptor AMPA	0.0277	0.3532	0.4742
Echinococcus granulosus	nmda type glutamate receptor	0.0185	0.2199	0.2927
Loa Loa (eye worm)	glutamate receptor 2	0.0277	0.3532	0.3532
Echinococcus multilocularis	NMDA receptor	0.0108	0.1076	0.1412
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0063	0.0434	0.0836
Loa Loa (eye worm)	hypothetical protein	0.037	0.4874	0.4874
Echinococcus granulosus	glutamate receptor 2	0.0308	0.3971	0.5314
Schistosoma mansoni	amine oxidase	0.0042	0.0118	0.0158
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0308	0.3971	0.5314
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0042	0.0118	0.5
Echinococcus granulosus	deoxyhypusine synthase	0.0303	0.3897	0.5214
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0308	0.3971	0.5314
Leishmania major	C-8 sterol isomerase-like protein	0.0724	1	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0129	0.1376	0.1817
Schistosoma mansoni	hypothetical protein	0.0477	0.642	0.8619
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0118	0.0118
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0042	0.0118	0.5
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0042	0.0118	0.5
Trypanosoma brucei	deoxyhypusine synthase	0.0303	0.3897	0.3088
Echinococcus multilocularis		0.0042	0.0118	0.0122
Schistosoma mansoni	cpg binding protein	0.0035	0.0028	0.0037
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0056	0.0329	0.0329
Schistosoma mansoni	glutamate receptor NMDA	0.0548	0.7449	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0308	0.3971	0.5314
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0108	0.1076	0.1412
Schistosoma mansoni	glutamate receptor kainate	0.0277	0.3532	0.4742
Schistosoma mansoni	survival motor neuron protein	0.0056	0.0329	0.0442
Schistosoma mansoni	cpg binding protein	0.0035	0.0028	0.0037
Loa Loa (eye worm)	hypothetical protein	0.0276	0.3507	0.3507
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0033	0.0008
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0724	1	1
Mycobacterium ulcerans	dehydrogenase	0.0042	0.0118	0.5
Echinococcus multilocularis	glutamate receptor 2	0.0308	0.3971	0.5314
Brugia malayi	hypothetical protein	0.0042	0.0118	0.0118
Onchocerca volvulus		0.0056	0.0329	1
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0548	0.7449	1
Brugia malayi	deoxyhypusine synthase	0.0303	0.3897	0.3897
Brugia malayi	SWIRM domain containing protein	0.0042	0.0118	0.0118
Echinococcus granulosus	dnaJ subfamily B	0.0477	0.642	0.8614
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0118	0.0118
Schistosoma mansoni	ATP-binding cassette transporter	0.0277	0.3532	0.4742
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0042	0.0118	0.0158
Schistosoma mansoni	glutamate receptor kainate	0.0277	0.3532	0.4742
Echinococcus granulosus	survival motor neuron protein 1	0.0276	0.3507	0.4689
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0042	0.0118	0.5
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0044	0.0147	0.0078
Plasmodium falciparum	deoxyhypusine synthase	0.0303	0.3897	1
Leishmania major	deoxyhypusine synthase;with=GeneDB:Linj34_V3.0350	0.0114	0.1171	0.1066
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0108	0.1076	0.1412
Echinococcus multilocularis	nmda type glutamate receptor	0.0284	0.3622	0.4844
Entamoeba histolytica	deoxyhypusine synthase, putative	0.0303	0.3897	1
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0108	0.1076	0.1412
Echinococcus multilocularis	glutamate receptor 2	0.02	0.2411	0.3211
Echinococcus multilocularis	deoxyhypusine synthase	0.0303	0.3897	0.5214
Schistosoma mansoni	amine oxidase	0.0042	0.0118	0.0158
Schistosoma mansoni	glutamate receptor NMDA	0.0463	0.6217	0.8346
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0033	0.0008
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0108	0.1076	0.1412
Schistosoma mansoni	hypothetical protein	0.0108	0.1076	0.1444
Brugia malayi	Glutamate receptor 1 precursor	0.0277	0.3532	0.3532
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0308	0.3971	0.5314
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0118	0.0118
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0042	0.0118	0.0122
Echinococcus multilocularis	dnaJ subfamily B	0.0477	0.642	0.8614
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0042	0.0118	0.0158
Loa Loa (eye worm)	deoxyhypusine synthase	0.0303	0.3897	0.3897
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0033	0.0045
Echinococcus multilocularis	nmda type glutamate receptor	0.0185	0.2199	0.2927
Echinococcus multilocularis	glutamate receptor NMDA	0.0155	0.1761	0.2336
Trypanosoma cruzi	deoxyhypusine synthase, putative	0.0114	0.1171	0.1066
Brugia malayi	amine oxidase, flavin-containing family protein	0.0042	0.0118	0.0118
Echinococcus multilocularis	survival motor neuron protein 1	0.0276	0.3507	0.4689
Mycobacterium ulcerans	oxidoreductase	0.0042	0.0118	0.5
Entamoeba histolytica	deoxyhypusine synthase, putative	0.0303	0.3897	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0308	0.3971	0.5314
Loa Loa (eye worm)	hypothetical protein	0.0724	1	1
Echinococcus multilocularis	glutamate receptor 2	0.0277	0.3532	0.4723
Echinococcus granulosus	nmda type glutamate receptor	0.0284	0.3622	0.4844
Schistosoma mansoni	deoxyhypusine synthase	0.0303	0.3897	0.5232
Echinococcus granulosus	glutamate receptor NMDA	0.0155	0.1761	0.2336
Brugia malayi	hypothetical protein	0.0036	0.0033	0.0033
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0308	0.3971	0.5314
Echinococcus multilocularis	Ribosomal protein S1, RNA binding domain	0.0108	0.1076	0.1412
Brugia malayi	hypothetical protein	0.0276	0.3507	0.3507
Mycobacterium ulcerans	monoamine oxidase	0.0042	0.0118	0.5
Trypanosoma cruzi	deoxyhypusine synthase, putative	0.0303	0.3897	0.3824
Plasmodium vivax	deoxyhypusine synthase, putative	0.0303	0.3897	1
Schistosoma mansoni	hypothetical protein	0.0036	0.0033	0.0045

Activities

Activity type	Activity value	Assay description	Source	Reference
clogP	= 2.52	Calculated partition coefficient (clogP) (AlogP)	ChEMBL.	12699388
IC50 (functional)	= 9 nM	In vitro anticancer activity against murine leukemic P388 cells	ChEMBL.	12699388
IC50 (functional)	= 9 nM	In vitro anticancer activity against murine leukemic P388 cells	ChEMBL.	12699388
IC50 (functional)	= 280 nM	In vitro anticancer activity against human uterus MES-SA/Dx5 subline (doxorubicin-resistant)	ChEMBL.	12699388
IC50 (functional)	= 280 nM	In vitro anticancer activity against human uterus MES-SA/Dx5 subline (doxorubicin-resistant)	ChEMBL.	12699388
IC50 (functional)	= 347 nM	In vitro anticancer activity against human uterus MES-SA cells	ChEMBL.	12699388
IC50 (functional)	= 347 nM	In vitro anticancer activity against human uterus MES-SA cells	ChEMBL.	12699388
IC50 (functional)	= 486 nM	In vitro anticancer activity against human breast MCF-7/ADR subline (adriamycin-resistant)	ChEMBL.	12699388
IC50 (functional)	= 486 nM	In vitro anticancer activity against human breast MCF-7/ADR subline (adriamycin-resistant)	ChEMBL.	12699388
IC50 (functional)	= 503 nM	In vitro anticancer activity against human gastric NUGC3 cells	ChEMBL.	12699388
IC50 (functional)	= 503 nM	In vitro anticancer activity against human gastric NUGC3 cells	ChEMBL.	12699388
IC50 (functional)	= 3085 nM	In vitro anticancer activity against human breast MCF-7 cells	ChEMBL.	12699388
IC50 (functional)	= 3085 nM	In vitro anticancer activity against human breast MCF-7 cells	ChEMBL.	12699388
IC50 (functional)	> 10000 nM	In vitro anticancer activity against human hepatocellular HepG2 cells	ChEMBL.	12699388
IC50 (functional)	> 10000 nM	In vitro anticancer activity against human hepatocellular HepG2 cells	ChEMBL.	12699388

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	12699388
Mus musculus	ChEMBL23	12699388

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

PubChem: 10894899

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 69816