Detailed information for compound 1331560

Basic information

Technical information
  • TDR Targets ID: 1331560
  • Name: (2S)-2-amino-3-(3-nitrophenyl)propanoic acid
  • MW: 210.187 | Formula: C9H10N2O4
  • H donors: 2 H acceptors: 4 LogP: -1.58 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)[C@H](Cc1cccc(c1)[N+](=O)[O-])N
  • InChi: 1S/C9H10N2O4/c10-8(9(12)13)5-6-2-1-3-7(4-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1
  • InChiKey: YTHDRUZHNYKZGF-QMMMGPOBSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-2-amino-3-(3-nitrophenyl)propionic acid
  • NCGC00013280
  • NSC-21948
  • NCI21948
  • NCIStruc1_000602
  • NCIStruc2_000493
  • (2S)-2-azaniumyl-3-(3-nitrophenyl)propanoate
  • (2S)-2-ammonio-3-(3-nitrophenyl)propanoate
  • (2S)-2-ammonio-3-(3-nitrophenyl)propionate
  • ZINC01584113

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
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0197 0.0387 0.0221
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.1542 1 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.1542 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0197 0.0387 0.0248
Trichomonas vaginalis PIKK family atypical protein kinase 0.0923 0.5574 0.5498
Trichomonas vaginalis PIKK family atypical protein kinase 0.1227 0.775 0.7711
Trichomonas vaginalis conserved hypothetical protein 0.0192 0.0353 0.0187
Loa Loa (eye worm) hypothetical protein 0.0225 0.059 0.0455
Trichomonas vaginalis PIKK family atypical protein kinase 0.1317 0.8392 0.8364
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0519 0.2691 0.2586
Loa Loa (eye worm) phosphatidylinositol 3 0.0519 0.2691 0.2586
Giardia lamblia GTOR 0.1542 1 1
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.1542 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0833 0.4932 0.4845
Trichomonas vaginalis PIKK family atypical protein kinase 0.0294 0.1083 0.0929
Trichomonas vaginalis PIKK family atypical protein kinase 0.1148 0.7182 0.7134
Echinococcus multilocularis dihydrofolate reductase 0.1049 0.6477 0.6427
Trichomonas vaginalis PIKK family atypical protein kinase 0.1035 0.6379 0.6317
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0294 0.1083 0.0954
Trichomonas vaginalis PIKK family atypical protein kinase 0.1227 0.775 0.7711
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0294 0.1083 0.0757
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0642 0.3571 0.279
Trypanosoma cruzi target of rapamycin kinase 3 0.1228 0.7759 0.7677
Schistosoma mansoni fkbp-rapamycin associated protein 0.0294 0.1083 0.0523
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0401 0.1848 0.1255
Trichomonas vaginalis PIKK family atypical protein kinase 0.1148 0.7182 0.7134
Loa Loa (eye worm) dihydrofolate reductase 0.1049 0.6477 0.6427
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0294 0.1083 0.1083
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.1542 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0519 0.2691 0.2565
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1953 0.1815
Trichomonas vaginalis PIKK family atypical protein kinase 0.1148 0.7182 0.7134
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.1542 1 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0519 0.2691 0.2424
Trichomonas vaginalis PIKK family atypical protein kinase 0.1148 0.7182 0.7134
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0294 0.1083 0.0954
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0197 0.0387 0.0035
Trichomonas vaginalis PIKK family atypical protein kinase 0.0913 0.5509 0.5432
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0282 0.0999 0.0869
Echinococcus granulosus dihydrofolate reductase 0.1049 0.6477 0.6427
Trichomonas vaginalis PIKK family atypical protein kinase 0.0519 0.2691 0.2565
Echinococcus multilocularis serine protein kinase ATM 0.0294 0.1083 0.0954
Trichomonas vaginalis PIKK family atypical protein kinase 0.1148 0.7182 0.7134
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0519 0.2691 0.1803
Trichomonas vaginalis PIKK family atypical protein kinase 0.1148 0.7182 0.7134
Chlamydia trachomatis dihydrofolate reductase 0.1049 0.6477 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1049 0.6477 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0923 0.5574 0.5498
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.1542 1 1
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.1228 0.7759 0.7251
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0519 0.2691 0.1803
Trichomonas vaginalis PIKK family atypical protein kinase 0.1542 1 1
Brugia malayi FAT domain containing protein 0.0225 0.059 0.0455
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.1542 1 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0519 0.2691 0.2232
Trichomonas vaginalis PIKK family atypical protein kinase 0.0294 0.1083 0.0929
Trichomonas vaginalis PIKK family atypical protein kinase 0.0519 0.2691 0.2565
Trichomonas vaginalis PIKK family atypical protein kinase 0.0833 0.4932 0.4845
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0225 0.059 0.0455
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0401 0.1848 0.155
Trichomonas vaginalis PIKK family atypical protein kinase 0.1542 1 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.1542 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0834 0.4941 0.4854
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1049 0.6477 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0519 0.2691 0.2586
Trichomonas vaginalis PIKK family atypical protein kinase 0.0833 0.4932 0.4845
Trichomonas vaginalis PIKK family atypical protein kinase 0.0519 0.2691 0.2565
Trichomonas vaginalis PIKK family atypical protein kinase 0.0519 0.2691 0.2565
Entamoeba histolytica protein kinase rad3, putative 0.0294 0.1083 0.1083
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0519 0.2691 0.2586
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.1542 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0197 0.0387 0.0387
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0177 0.0245 0.0245
Trichomonas vaginalis PIKK family atypical protein kinase 0.0913 0.5509 0.5432
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0197 0.0387 0.0035
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0294 0.1083 0.0757
Trichomonas vaginalis PIKK family atypical protein kinase 0.0834 0.4941 0.4854
Trichomonas vaginalis PIKK family atypical protein kinase 0.0834 0.4941 0.4854
Loa Loa (eye worm) hypothetical protein 0.0192 0.0353 0.0214
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0519 0.2691 0.2424
Loa Loa (eye worm) phosphatidylinositol 3 0.1542 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0834 0.4941 0.4854
Trichomonas vaginalis conserved hypothetical protein 0.0327 0.132 0.1171
Trichomonas vaginalis PIKK family atypical protein kinase 0.1542 1 1
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0519 0.2691 0.1034
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0294 0.1083 0.0954
Trichomonas vaginalis PIKK family atypical protein kinase 0.1227 0.775 0.7711
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0401 0.1848 0.5
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0282 0.0999 0.0869
Toxoplasma gondii target of rapamycin (TOR), putative 0.1148 0.7182 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0197 0.0387 0.0221
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.1542 1 1
Loa Loa (eye worm) hypothetical protein 0.0314 0.1223 0.1097
Brugia malayi dihydrofolate reductase family protein 0.1049 0.6477 0.6427
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0282 0.0999 0.0434
Trichomonas vaginalis PIKK family atypical protein kinase 0.1148 0.7182 0.7134
Entamoeba histolytica hypothetical protein 0.0294 0.1083 0.1083
Trichomonas vaginalis PIKK family atypical protein kinase 0.0192 0.0353 0.0187
Loa Loa (eye worm) hypothetical protein 0.0294 0.1083 0.0954
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0225 0.059 0.0455
Trichomonas vaginalis PIKK family atypical protein kinase 0.1227 0.775 0.7711
Entamoeba histolytica hypothetical protein 0.0177 0.0245 0.0245
Loa Loa (eye worm) phosphatidylinositol 3 0.0262 0.0857 0.0725
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0327 0.132 0.039
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0401 0.1848 0.0858
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0294 0.1083 0.0954
Trichomonas vaginalis conserved hypothetical protein 0.0225 0.059 0.0428
Trypanosoma brucei target of rapamycin kinase 3, putative 0.1228 0.7759 0.7487
Trichomonas vaginalis PIKK family atypical protein kinase 0.1227 0.775 0.7711
Brugia malayi Dihydrofolate reductase 0.1049 0.6477 0.6427
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.1542 1 1
Echinococcus granulosus serine protein kinase ATM 0.0294 0.1083 0.0954
Trichomonas vaginalis PIKK family atypical protein kinase 0.0923 0.5574 0.5498
Schistosoma mansoni dihydrofolate reductase 0.1049 0.6477 0.6256
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0294 0.1083 0.0523
Trichomonas vaginalis PIKK family atypical protein kinase 0.1002 0.6142 0.6075
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0401 0.1848 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0294 0.1083 0.0929
Loa Loa (eye worm) hypothetical protein 0.0327 0.132 0.1195
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0197 0.0387 0.0221
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0731 0.4204 0.35
Leishmania major phosphatidylinositol 3-kinase, putative 0.0519 0.2691 0.1034
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1049 0.6477 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active 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

Bibliographic References

No literature references available for this target.

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