TDR Targets

Basic information

Technical information

TDR Targets ID: 1426155
Name: [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylam ino)propan-2-yl] 5-methylpyrazine-2-carboxyla te
MW: 339.388 | Formula: C19H21N3O3
H donors: 1 H acceptors: 4 LogP: 2.39 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C(OC(=O)c1cnc(cn1)C)C)NC1CCCc2c1cccc2
InChi: 1S/C19H21N3O3/c1-12-10-21-17(11-20-12)19(24)25-13(2)18(23)22-16-9-5-7-14-6-3-4-8-15(14)16/h3-4,6,8,10-11,13,16H,5,7,9H2,1-2H3,(H,22,23)
InChiKey: RHZSYVTXERLGNF-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

[1-methyl-2-oxo-2-(tetralin-1-ylamino)ethyl] 5-methylpyrazine-2-carboxylate
5-methyl-2-pyrazinecarboxylic acid [1-methyl-2-oxo-2-(1-tetralinylamino)ethyl] ester
5-methylpyrazinic acid [2-keto-1-methyl-2-(tetralin-1-ylamino)ethyl] ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Human immunodeficiency virus 1	Aberrant vpr protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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	hypothetical protein	0.0205	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0057	0.1848	0.5
Schistosoma mansoni	bromodomain containing protein	0.0065	0.2288	0.2288
Echinococcus granulosus	synaptic glycoprotein sc2	0.0051	0.1525	0.1525
Brugia malayi	Cytochrome P450 family protein	0.0057	0.1848	0.6098
Brugia malayi	cytochrome P450	0.0057	0.1848	0.6098
Onchocerca volvulus		0.0051	0.1525	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0057	0.1848	0.5
Mycobacterium ulcerans	cytochrome P450 126A3 Cyp126A3	0.0057	0.1848	1
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0051	0.1525	0.5
Schistosoma mansoni	hypothetical protein	0.0057	0.1848	0.1848
Brugia malayi	Synaptic glycoprotein SC2	0.0051	0.1525	0.4949
Trypanosoma brucei	cytochrome P450, putative	0.0057	0.1848	1
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0057	0.1848	0.5
Mycobacterium ulcerans	cytochrome P450 108B4 Cyp108B4	0.0057	0.1848	1
Plasmodium falciparum	polyprenol reductase, putative	0.0051	0.1525	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0057	0.1848	0.5
Echinococcus multilocularis	synaptic glycoprotein sc2	0.0051	0.1525	0.1525
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0057	0.1848	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1525	0.3502
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0037	0.0752	0.0752
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0057	0.1848	0.5
Mycobacterium ulcerans	cytochrome P450 124A1, Cyp124A1	0.0057	0.1848	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0037	0.0752	0.0752
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0057	0.1848	0.5
Mycobacterium ulcerans	cytochrome P450 123A3 Cyp123A3	0.0057	0.1848	1
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0051	0.1525	0.5
Leishmania major	cytochrome p450-like protein	0.0057	0.1848	1
Leishmania major	cytochrome p450-like protein	0.0057	0.1848	1
Mycobacterium ulcerans	cytochrome P450 136A2 Cyp136A2	0.0057	0.1848	1
Mycobacterium ulcerans	cytochrome P450 191A3 Cyp191A3	0.0057	0.1848	1
Mycobacterium ulcerans	cytochrome P450 189A7 Cyp189A7	0.0057	0.1848	1
Echinococcus multilocularis	geminin	0.0205	1	1
Mycobacterium ulcerans	cytochrome P450 105Q4 Cyp105Q4	0.0057	0.1848	1
Echinococcus granulosus	cytochrome P450 2K1	0.0057	0.1848	0.1848
Mycobacterium ulcerans	cytochrome P450 187A5 Cyp187A5	0.0057	0.1848	1
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0057	0.1848	1
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0057	0.1848	0.5
Mycobacterium ulcerans	cytochrome P450 143A4 Cyp143A4	0.0057	0.1848	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0057	0.1848	0.5281
Brugia malayi	Cytochrome P450 family protein	0.0057	0.1848	0.6098
Mycobacterium ulcerans	cytochrome p450 150 cyp150	0.0057	0.1848	1
Entamoeba histolytica	hypothetical protein	0.0051	0.1525	0.5
Mycobacterium ulcerans	cytochrome P450 187A4 Cyp187A4	0.0057	0.1848	1
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0057	0.1848	0.5
Brugia malayi	Cytochrome P450 family protein	0.0057	0.1848	0.6098
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1525	0.3502
Mycobacterium ulcerans	cytochrome P450 144A4 Cyp144A4	0.0057	0.1848	1
Plasmodium vivax	polyprenol reductase, putative	0.0051	0.1525	0.5
Brugia malayi	Cytochrome P450 family protein	0.0057	0.1848	0.6098
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.1525	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0057	0.1848	0.5
Entamoeba histolytica	trans-2,3-enoyl-CoA reductase, putative	0.0051	0.1525	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0057	0.1848	0.5
Schistosoma mansoni	cytochrome P450	0.0057	0.1848	0.1848
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1129	0.1322
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1525	0.3502
Mycobacterium ulcerans	cytochrome P450 150A6 Cyp150A6	0.0057	0.1848	1
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0051	0.1525	0.1525
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0061	0.2087	0.2087
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0057	0.1848	0.5
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0057	0.1848	1
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0057	0.1848	0.5
Echinococcus granulosus	3 oxo 5 alpha steroid 4 dehydrogenase C terminal	0.0051	0.1525	0.1525
Plasmodium vivax	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0051	0.1525	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0057	0.1848	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0057	0.1848	0.5281
Echinococcus multilocularis	3 oxo 5 alpha steroid 4 dehydrogenase, C terminal	0.0051	0.1525	0.1525
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0051	0.1525	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0057	0.1848	0.5
Plasmodium falciparum	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0051	0.1525	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0057	0.1848	0.5281
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0051	0.1525	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0057	0.1848	0.5
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0057	0.1848	1
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0051	0.1525	0.5
Mycobacterium ulcerans	cytochrome P450 125A7 Cyp125A7	0.0057	0.1848	1
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0057	0.1848	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0057	0.1848	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0057	0.1848	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0061	0.2087	0.2087
Entamoeba histolytica	3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein	0.0051	0.1525	0.5
Mycobacterium ulcerans	cytochrome P450 188A3 Cyp188A3	0.0057	0.1848	1
Mycobacterium leprae	Conserved hypothetical protein	0.0057	0.1848	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.1525	0.5
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0057	0.1848	1
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0057	0.1848	0.5
Echinococcus multilocularis		0.0057	0.1848	0.1848
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Loa Loa (eye worm)	CYP4Cod1	0.0057	0.1848	0.5281
Loa Loa (eye worm)	hypothetical protein	0.0072	0.2706	1
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0057	0.1848	1
Mycobacterium ulcerans	cytochrome P450 142A3 Cyp142A3	0.0057	0.1848	1
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0057	0.1848	0.5
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0051	0.1525	0.5
Entamoeba histolytica	steroid 5-alpha reductase, putative	0.0051	0.1525	0.5
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0051	0.1525	0.1525
Brugia malayi	Bromodomain containing protein	0.0039	0.0885	0.2673
Giardia lamblia	Synaptic glycoprotein SC2	0.0051	0.1525	0.5
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1022	0.0732
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0057	0.1848	0.5
Mycobacterium ulcerans	cytochrome P450 140A5 Cyp140A5	0.0057	0.1848	1
Loa Loa (eye worm)	cytochrome P450	0.0057	0.1848	0.5281
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0057	0.1848	1
Leishmania major	cytochrome p450-like protein	0.0057	0.1848	1
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0057	0.1848	0.5
Brugia malayi	3-oxo-5-alpha-steroid 4-dehydrogenase 1	0.0051	0.1525	0.4949
Mycobacterium leprae	putative cytochrome p450	0.0057	0.1848	0.5
Mycobacterium ulcerans	cytochrome P450 143A3 Cyp143A3	0.0057	0.1848	1
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0051	0.1525	0.5
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	0.0057	0.1848	1
Brugia malayi	Bromodomain containing protein	0.0076	0.2946	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.2311 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.7157 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)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
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: CHEMBL1557113

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 1426155