TDR Targets

Basic information

Technical information

TDR Targets ID: 1342697
Name: SMR000352604
MW: 324.417 | Formula: C20H24N2O2
H donors: 1 H acceptors: 1 LogP: 4.25 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CC1CCN(CC1)C(=O)COc1ccc(cc1)Nc1ccccc1
InChi: 1S/C20H24N2O2/c1-16-11-13-22(14-12-16)20(23)15-24-19-9-7-18(8-10-19)21-17-5-3-2-4-6-17/h2-10,16,21H,11-15H2,1H3
InChiKey: JQGSJBZLQLWADQ-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

T5230272
ZINC02634814
MLS001007492

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	lysine (K)-specific demethylase 4A	Starlite/ChEMBL	No references
Homo sapiens	glutaminase	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	expressed protein	Get druggable targets OG5_127917	All targets in OG5_127917
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	jmjC domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	jumonji domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	glutaminase	Get druggable targets OG5_129245	All targets in OG5_129245
Schistosoma mansoni	jumonji domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Candida albicans	one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp	Get druggable targets OG5_127917	All targets in OG5_127917
Candida albicans	one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp	Get druggable targets OG5_127917	All targets in OG5_127917
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127917	All targets in OG5_127917
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Mycobacterium ulcerans	glutaminase	Get druggable targets OG5_129245	All targets in OG5_129245
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	Transcription factor JmjC domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Candida albicans	one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp	Get druggable targets OG5_127917	All targets in OG5_127917
Candida albicans	one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp	Get druggable targets OG5_127917	All targets in OG5_127917
Brugia malayi	glutaminase DH11.1	Get druggable targets OG5_129245	All targets in OG5_129245
Trichomonas vaginalis	glutaminase, putative	Get druggable targets OG5_129245	All targets in OG5_129245
Plasmodium yoelii	hypothetical protein	Get druggable targets OG5_127917	All targets in OG5_127917
Loa Loa (eye worm)	jmjC domain-containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	glutaminase 2	Get druggable targets OG5_129245	All targets in OG5_129245
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	glutaminase	Get druggable targets OG5_129245	All targets in OG5_129245
Schistosoma japonicum	JmjC domain-containing histone demethylation protein 3C, putative	Get druggable targets OG5_127917	All targets in OG5_127917
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	expressed protein	Get druggable targets OG5_127917	All targets in OG5_127917
Schistosoma japonicum	Probable JmjC domain-containing histone demethylation protein 3B, putative	Get druggable targets OG5_127917	All targets in OG5_127917
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	jumonji domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917

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
Toxoplasma gondii	FATC domain-containing protein	0.0137	0.0985	0.0944
Brugia malayi	glutaminase DH11.1	0.033	0.3959	0.3924
Loa Loa (eye worm)	glutaminase 2	0.033	0.3959	0.3959
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.0058	0.0058
Schistosoma mansoni	glutaminase	0.033	0.3959	0.3924
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0723	1	1
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0242	0.261	0.2349
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0137	0.0985	0.0932
Loa Loa (eye worm)	phosphatidylinositol 3	0.0242	0.261	0.261
Loa Loa (eye worm)	phosphatidylinositol 3	0.0723	1	1
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0508	0.0508
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0575	0.7725	0.7663
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0137	0.0985	0.0737
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0137	0.0985	0.0737
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0723	1	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0723	1	1
Loa Loa (eye worm)	glutaminase	0.033	0.3959	0.3959
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.03	0.35	0.327
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0432	0.5525	0.5402
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0242	0.261	0.2349
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0137	0.0985	0.0737
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0242	0.261	0.2349
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0242	0.261	0.2567
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0723	1	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0242	0.261	0.2567
Trichomonas vaginalis	CMGC family protein kinase	0.0095	0.0342	0.0077
Mycobacterium ulcerans	glutaminase	0.033	0.3959	0.5
Plasmodium falciparum	glycogen synthase kinase 3	0.0095	0.0342	0.5
Loa Loa (eye worm)	RNA binding protein	0.0076	0.0058	0.0058
Trichomonas vaginalis	conserved hypothetical protein	0.0106	0.0508	0.0247
Trypanosoma cruzi	target of rapamycin kinase 3	0.0576	0.7734	0.7672
Trichomonas vaginalis	PIKK family atypical protein kinase	0.039	0.4885	0.4745
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0575	0.7725	0.7663
Brugia malayi	intracellular kinase	0.0095	0.0342	0.0285
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0432	0.5525	0.5402
Trichomonas vaginalis	PIKK family atypical protein kinase	0.039	0.4876	0.4735
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0137	0.0985	0.0737
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0723	1	1
Brugia malayi	jmjC domain containing protein	0.0115	0.0655	0.06
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0137	0.0985	0.0932
Trichomonas vaginalis	PIKK family atypical protein kinase	0.039	0.4876	0.4735
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0242	0.261	0.2349
Brugia malayi	FAT domain containing protein	0.0106	0.0508	0.0452
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0137	0.0985	0.0932
Echinococcus granulosus	protein kinase shaggy	0.0095	0.0342	0.0285
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0242	0.261	0.2407
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0428	0.5459	0.5335
Schistosoma mansoni	hypothetical protein	0.0106	0.0508	0.0452
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0723	1	1
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0095	0.0342	0.0285
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0538	0.7151	0.7073
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0137	0.0985	0.0932
Entamoeba histolytica	hypothetical protein	0.0137	0.0985	0.0665
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0538	0.7151	0.7073
Trichomonas vaginalis	PIKK family atypical protein kinase	0.039	0.4876	0.4735
Echinococcus multilocularis	protein kinase shaggy	0.0095	0.0342	0.0285
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0095	0.0342	0.0342
Loa Loa (eye worm)	hypothetical protein	0.009	0.0267	0.0267
Echinococcus granulosus	serine protein kinase ATM	0.0137	0.0985	0.0932
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0095	0.0342	0.0285
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.0058	0.0058
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0575	0.7725	0.7663
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0137	0.0985	0.0932
Loa Loa (eye worm)	hypothetical protein	0.0137	0.0985	0.0985
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0538	0.7151	0.7073
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0485	0.634	0.6239
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0137	0.0985	0.0665
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0575	0.7725	0.7663
Trichomonas vaginalis	PIKK family atypical protein kinase	0.039	0.4885	0.4745
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0137	0.0985	0.0665
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0576	0.7734	0.7654
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0137	0.0985	0.0737
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0242	0.261	0.2407
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0137	0.0985	0.0932
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0538	0.7151	0.7073
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0106	0.0508	0.0452
Trichomonas vaginalis	PIKK family atypical protein kinase	0.039	0.4885	0.4745
Giardia lamblia	GTOR	0.0723	1	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0538	0.7151	1
Loa Loa (eye worm)	hypothetical protein	0.0147	0.1148	0.1148
Loa Loa (eye worm)	hypothetical protein	0.0152	0.1225	0.1225
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0723	1	1
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0095	0.0342	0.0285
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0723	1	1
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0095	0.0342	0.0077
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0342	0.414	0.3932
Schistosoma mansoni	jumonji domain containing protein	0.0092	0.0291	0.0234
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0575	0.7725	0.7663
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0617	0.8374	0.833
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0095	0.0342	0.0342
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0194	0.1865	0.1641
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0723	1	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0723	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0242	0.261	0.2407
Echinococcus multilocularis	serine protein kinase ATM	0.0137	0.0985	0.0932
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0242	0.261	0.2407
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0576	0.7734	0.7654
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0723	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0242	0.261	0.2407
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0723	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0152	0.1225	0.0984
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0723	1	1
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0095	0.0342	0.5
Onchocerca volvulus		0.0095	0.0342	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0242	0.261	0.2407
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0152	0.1225	0.1297
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0115	0.0655	0.06
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0242	0.261	0.2567
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0723	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0095	0.0342	0.0077
Trichomonas vaginalis	glutaminase, putative	0.033	0.3959	0.3794
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0538	0.7151	0.7073
Entamoeba histolytica	protein kinase rad3, putative	0.0137	0.0985	0.0665
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0242	0.261	0.2567
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0469	0.6099	0.5992
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0106	0.0508	0.0452
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0115	0.0655	0.06
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0538	0.7151	0.7073
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0538	0.7151	0.7073
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0432	0.5525	0.5402
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0242	0.261	0.2407
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0428	0.5459	0.5335
Trichomonas vaginalis	PIKK family atypical protein kinase	0.039	0.4885	0.4745

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	7.9433 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.5962 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 (binding)	= 28.1838 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)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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: CHEMBL1484110

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 1342697