Detailed information for compound 1381130

Basic information

Technical information
  • TDR Targets ID: 1381130
  • Name: [2-(cyclopropylamino)-2-oxoethyl] 3-methyl-4- nitrobenzoate
  • MW: 278.261 | Formula: C13H14N2O5
  • H donors: 1 H acceptors: 4 LogP: 1.87 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1CC1)COC(=O)c1ccc(c(c1)C)[N+](=O)[O-]
  • InChi: 1S/C13H14N2O5/c1-8-6-9(2-5-11(8)15(18)19)13(17)20-7-12(16)14-10-3-4-10/h2,5-6,10H,3-4,7H2,1H3,(H,14,16)
  • InChiKey: LWFGXFPASOLYAY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-(cyclopropylamino)-2-oxo-ethyl] 3-methyl-4-nitro-benzoate
  • 3-methyl-4-nitrobenzoic acid [2-(cyclopropylamino)-2-oxoethyl] ester
  • 3-methyl-4-nitro-benzoic acid [2-(cyclopropylamino)-2-keto-ethyl] ester
  • T0506-0860
  • ZINC03238831
  • Oprea1_738016

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
Schistosoma mansoni jumonji domain containing protein 0.0088 0.2605 0.3329
Schistosoma mansoni serine/threonine protein kinase 0.0109 0.361 0.4655
Schistosoma mansoni hypothetical protein 0.0196 0.7661 1
Schistosoma mansoni kinase 0.0055 0.11 0.1344
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0108 0.3544 0.5
Brugia malayi serine/threonine-protein kinase plk-2 0.0109 0.361 0.9845
Brugia malayi jmjC domain containing protein 0.0041 0.0413 0.0925
Trypanosoma cruzi polo-like protein kinase, putative 0.0109 0.361 0.3527
Trypanosoma cruzi hypothetical protein, conserved 0.0246 1 1
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0117 0.3993 1
Schistosoma mansoni hypothetical protein 0.0196 0.7661 1
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0108 0.3544 1
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0616 0.1543
Trypanosoma brucei polo-like protein kinase 0.0109 0.361 0.0101
Brugia malayi Heterochromatin protein 1 0.0081 0.227 0.6108
Echinococcus granulosus chromobox protein 1 0.0081 0.227 0.2888
Brugia malayi jmjC domain containing protein 0.011 0.3665 1
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0108 0.3544 0.4569
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.007 0.1797 0.4385
Giardia lamblia Kinase, PLK 0.0109 0.361 0.902
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0117 0.3993 1
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0036 0.0175 0.0049
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.361 0.904
Trypanosoma cruzi polo-like protein kinase, putative 0.0109 0.361 0.3527
Loa Loa (eye worm) hypothetical protein 0.0035 0.016 0.0224
Echinococcus granulosus jumonji domain containing protein 0.0047 0.0698 0.0814
Trichomonas vaginalis chromobox protein, putative 0.0049 0.0776 0.1944
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0109 0.361 0.0101
Echinococcus granulosus geminin 0.0196 0.7661 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0041 0.0413 0.0939
Brugia malayi glucose-6-phosphate dehydrogenase 0.0108 0.3544 0.9663
Trichomonas vaginalis CAMK family protein kinase 0.0054 0.1032 0.2586
Schistosoma mansoni jumonji/arid domain-containing protein 0.0041 0.0413 0.0437
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0108 0.3544 0.4569
Schistosoma mansoni chromobox protein 0.0081 0.227 0.2888
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.011 0.3665 0.4728
Echinococcus multilocularis chromobox protein 1 0.0081 0.227 0.2888
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0108 0.3544 0.5
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0117 0.3993 1
Trichomonas vaginalis chromobox protein, putative 0.0081 0.227 0.5686
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0049 0.0776 0.197
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.361 0.904
Trypanosoma cruzi hypothetical protein, conserved 0.0246 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.361 0.904
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0117 0.3993 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0109 0.361 0.4655
Loa Loa (eye worm) jmjC domain-containing protein 0.007 0.1758 0.4754
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.011 0.3665 0.4728
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0117 0.3993 1
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0108 0.3544 0.4569
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0616 0.1543
Brugia malayi chromobox protein homolog 3 0.0045 0.0616 0.1493
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.361 0.904
Echinococcus multilocularis lysine specific demethylase 5A 0.0041 0.0413 0.0437
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0109 0.361 1
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.361 0.904
Loa Loa (eye worm) hypothetical protein 0.0058 0.1207 0.3189
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.361 0.904
Echinococcus multilocularis jumonji domain containing protein 0.0047 0.0698 0.0814
Echinococcus granulosus lysine specific demethylase 5A 0.0041 0.0413 0.0437
Onchocerca volvulus 0.0035 0.016 0.0224
Echinococcus granulosus chromobox protein 1 0.0081 0.227 0.2888
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0037 0.0254 0.5
Schistosoma mansoni chromobox protein 0.0081 0.227 0.2888
Loa Loa (eye worm) hypothetical protein 0.0045 0.0616 0.1516
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.0117 0.3993 1
Trichomonas vaginalis chromobox protein, putative 0.0081 0.227 0.5686
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0108 0.3544 0.9815
Schistosoma mansoni jumonji/arid domain-containing protein 0.0041 0.0413 0.0437
Entamoeba histolytica serine/threonine protein kinase, putative 0.0109 0.361 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0246 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0054 0.1032 0.2586
Echinococcus multilocularis geminin 0.0196 0.7661 1
Loa Loa (eye worm) heterochromatin protein 1 0.0081 0.227 0.6204
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0109 0.361 0.4655
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.361 0.904
Trichomonas vaginalis chromobox protein, putative 0.0049 0.0776 0.1944
Echinococcus multilocularis chromobox protein 1 0.0081 0.227 0.2888
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0045 0.0616 0.1516
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0108 0.3544 0.3461
Onchocerca volvulus Serine\/threonine kinase homolog 0.0109 0.361 1
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0117 0.3993 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10.4179 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) 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

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

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.