Detailed information for compound 213037

Basic information

Technical information
  • TDR Targets ID: 213037
  • Name: ethyl N-[6-amino-4-[[1-(4-hydroxyphenyl)-1-ox opropan-2-yl]amino]-5-nitropyridin-2-yl]carba mate
  • MW: 389.363 | Formula: C17H19N5O6
  • H donors: 4 H acceptors: 6 LogP: 3.16 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)Nc1cc(NC(C(=O)c2ccc(cc2)O)C)c(c(n1)N)[N+](=O)[O-]
  • InChi: 1S/C17H19N5O6/c1-3-28-17(25)21-13-8-12(14(22(26)27)16(18)20-13)19-9(2)15(24)10-4-6-11(23)7-5-10/h4-9,23H,3H2,1-2H3,(H4,18,19,20,21,25)
  • InChiKey: VJPIMLGZMILDQC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl N-[6-amino-4-[[2-(4-hydroxyphenyl)-1-methyl-2-oxo-ethyl]amino]-5-nitro-2-pyridyl]carbamate
  • N-[6-amino-4-[[2-(4-hydroxyphenyl)-1-methyl-2-oxoethyl]amino]-5-nitro-2-pyridyl]carbamic acid ethyl ester
  • ethyl N-[6-azanyl-4-[[1-(4-hydroxyphenyl)-1-oxo-propan-2-yl]amino]-5-nitro-pyridin-2-yl]carbamate
  • N-[6-amino-4-[[2-(4-hydroxyphenyl)-2-keto-1-methyl-ethyl]amino]-5-nitro-2-pyridyl]carbamic acid ethyl ester
  • ethyl N-[6-amino-4-[[1-(4-hydroxyphenyl)-1-oxo-propan-2-yl]amino]-5-nitro-pyridin-2-yl]carbamate
  • AIDS-021058
  • AIDS021058
  • Pyridin-2-ylcarbamic acid, (S)-6-amino-4-[[[2-(4-hydroxyphenyl)-2-oxo-1-methyl]ethyl]amino]-5-nitro,ethyl ester,hydrate[2:1]
  • AIDS-268568
  • AIDS268568
  • Carbamic acid, [6-amino-4-[[2-(4-hydroxyphenyl)-1-methyl-2-oxoethyl]amino]-5-nitro-2-pyridinyl]-, ethyl ester

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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax glutathione reductase, putative 0.0353 0.3372 1
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.016 0.0556 1
Echinococcus granulosus glutamate NMDA receptor subunit 0.0178 0.0818 0.2426
Plasmodium falciparum plasmepsin II 0.0273 0.221 0.6554
Trypanosoma cruzi trypanothione reductase, putative 0.0353 0.3372 1
Plasmodium falciparum glutathione reductase 0.0353 0.3372 1
Plasmodium falciparum plasmepsin VI 0.0273 0.221 0.6554
Brugia malayi glutathione reductase 0.0353 0.3372 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0122 0 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0353 0.3372 1
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.016 0.0556 0.165
Toxoplasma gondii thioredoxin reductase 0.0353 0.3372 1
Chlamydia trachomatis glutamine binding protein 0.016 0.0556 1
Schistosoma mansoni cathepsin D (A01 family) 0.0806 1 1
Toxoplasma gondii aspartyl protease ASP1 0.0273 0.221 0.6554
Echinococcus multilocularis nmda type glutamate receptor 0.0307 0.2697 0.7998
Plasmodium falciparum thioredoxin reductase 0.0353 0.3372 1
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0273 0.221 0.6554
Giardia lamblia NADH oxidase lateral transfer candidate 0.0122 0 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0353 0.3372 1
Plasmodium vivax aspartyl proteinase, putative 0.0273 0.221 0.6554
Plasmodium vivax plasmepsin IV, putative 0.0273 0.221 0.6554
Leishmania major trypanothione reductase 0.0353 0.3372 1
Loa Loa (eye worm) thioredoxin reductase 0.0353 0.3372 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0223 0.1471 0.4362
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.016 0.0556 1
Plasmodium vivax thioredoxin reductase, putative 0.0353 0.3372 1
Schistosoma mansoni glutamate receptor NMDA 0.0178 0.0821 0.0821
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.016 0.0556 1
Brugia malayi Thioredoxin reductase 0.0353 0.3372 1
Echinococcus granulosus nmda type glutamate receptor 0.0307 0.2697 0.7998
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0178 0.0818 0.2426
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0273 0.221 0.6554
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0122 0 0.5
Plasmodium falciparum plasmepsin IV 0.0273 0.221 0.6554
Plasmodium falciparum plasmepsin I 0.0273 0.221 0.6554
Loa Loa (eye worm) glutathione reductase 0.0353 0.3372 1
Trypanosoma brucei trypanothione reductase 0.0353 0.3372 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0273 0.221 0.221
Echinococcus granulosus thioredoxin glutathione reductase 0.0353 0.3372 1
Schistosoma mansoni glutamate receptor NMDA 0.0178 0.0818 0.0818
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.016 0.0556 1
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0273 0.221 0.6554
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0122 0 0.5
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0273 0.221 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.2 uM Concentration required to inhibit proliferation of cultured lymphoid leukemia L1210 cells to 50% growth over 48 hours ChEMBL. 1433180
IC50 (functional) = 1.2 uM Concentration required to inhibit proliferation of cultured lymphoid leukemia L1210 cells to 50% growth over 48 hours ChEMBL. 1433180
ILS (functional) = 71 % Compound was evaluated for antitumor activity against mice implanted with lymphatic leukemia P388 cells (10e6 tumor cells) after intraperitoneal administration of 100 mg/kg per injection (1-5 days) ChEMBL. 1433180
ILS (functional) = 71 % Compound was evaluated for antitumor activity against mice implanted with lymphatic leukemia P388 cells (10e6 tumor cells) after intraperitoneal administration of 100 mg/kg per injection (1-5 days) ChEMBL. 1433180

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 1433180

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

Bibliographic References

1 literature reference was collected for this gene.

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