Detailed information for compound 1588063

Basic information

Technical information
  • TDR Targets ID: 1588063
  • Name: 2-methyl-N-(2,2,2-trichloro-1-diethoxyphospho rylethyl)propanamide
  • MW: 354.595 | Formula: C10H19Cl3NO4P
  • H donors: 1 H acceptors: 2 LogP: 2.58 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOP(=O)(C(C(Cl)(Cl)Cl)NC(=O)C(C)C)OCC
  • InChi: 1S/C10H19Cl3NO4P/c1-5-17-19(16,18-6-2)9(10(11,12)13)14-8(15)7(3)4/h7,9H,5-6H2,1-4H3,(H,14,15)
  • InChiKey: YYHULQFROKHYTG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-methyl-N-(2,2,2-trichloro-1-diethoxyphosphoryl-ethyl)propanamide
  • 2-methyl-N-(2,2,2-trichloro-1-diethoxyphosphoryl-ethyl)propionamide
  • (2,2,2-Trichloro-1-isobutyrylamino-ethyl)-phosphonic acid diethyl ester
  • MLS000554963
  • SMR000147080
  • STOCK1S-13470

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
Loa Loa (eye worm) BRCA2 repeat family protein 0.0178 0.1926 0.1926
Leishmania major aspartyl-tRNA synthetase, putative 0.0044 0.0381 0.0806
Trichomonas vaginalis esterase, putative 0.0036 0.029 0.029
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.029 0.029
Chlamydia trachomatis methionine--tRNA ligase 0.0064 0.062 1
Leishmania major replication factor A, 51kDa subunit, putative 0.0423 0.4732 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.029 0.029
Plasmodium falciparum asparagine--tRNA ligase 0.0044 0.0381 0.0806
Plasmodium vivax hypothetical protein, conserved 0.0036 0.029 0.0612
Echinococcus multilocularis asparaginyl tRNA synthetase, cytoplasmic 0.0044 0.0381 0.0381
Loa Loa (eye worm) hypothetical protein 0.0086 0.0863 0.0863
Trypanosoma brucei lysyl-tRNA synthetase, putative 0.0044 0.0381 0.0806
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.029 0.029
Plasmodium vivax asparagine--tRNA ligase, putative 0.0044 0.0381 0.0806
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.029 0.7594
Mycobacterium ulcerans aspartyl-tRNA synthetase 0.0044 0.0381 1
Schistosoma mansoni aspartyl-tRNA synthetase 0.0044 0.0381 0.0381
Trypanosoma cruzi Replication factor A protein 1 0.0423 0.4732 1
Plasmodium vivax lysine--tRNA ligase, putative 0.0044 0.0381 0.0806
Brugia malayi methionyl-tRNA synthetase 0.0064 0.062 0.062
Plasmodium vivax asparagine--tRNA ligase, putative 0.0044 0.0381 0.0806
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.039 0.039
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.0064 0.062 0.062
Chlamydia trachomatis aspartate--tRNA(Asp/Asn) ligase 0.0044 0.0381 0.6148
Trypanosoma cruzi aspartyl-tRNA synthetase, putative 0.0044 0.0381 0.0806
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.039 0.039
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.084 0.9501 0.9501
Plasmodium falciparum asparagine--tRNA ligase 0.0044 0.0381 0.0806
Mycobacterium leprae Probable lipase LipE 0.0036 0.029 0.7594
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.029 0.1166
Trypanosoma brucei lysyl-tRNA synthetase, putative 0.0044 0.0381 0.0806
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0044 0.0381 0.0806
Echinococcus granulosus asparaginyl tRNA synthetase cytoplasmic 0.0044 0.0381 0.0381
Treponema pallidum asparaginyl-tRNA synthetase 0.0044 0.0381 0.6148
Giardia lamblia Lysyl-tRNA synthetase 0.0044 0.0381 0.28
Schistosoma mansoni replication factor A 1 rfa1 0.0883 1 1
Schistosoma mansoni glycyl-tRNA synthetase 0.005 0.0456 0.0456
Toxoplasma gondii ABC1 family protein 0.0036 0.029 0.0612
Schistosoma mansoni aspartyl-tRNA synthetase 0.0044 0.0381 0.0381
Mycobacterium ulcerans lysyl-tRNA synthetase 0.0044 0.0381 1
Onchocerca volvulus Putative replication factor A 73 kDa subunit 0.0791 0.8937 1
Echinococcus multilocularis replication protein A 70 kDa DNA binding 0.0883 1 1
Echinococcus multilocularis asparaginyl tRNA synthetase 0.0044 0.0381 0.0381
Loa Loa (eye worm) hypothetical protein 0.0036 0.029 0.029
Loa Loa (eye worm) replication factor A 73 kDa subunit 0.0883 1 1
Trypanosoma cruzi aspartyl-tRNA synthetase, putative 0.0044 0.0381 0.0806
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.029 0.1166
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.039 0.039
Trypanosoma cruzi lysyl-tRNA synthetase, putative 0.0044 0.0381 0.0806
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.029 0.029
Loa Loa (eye worm) aspartyl-tRNA synthetase 0.0044 0.0381 0.0381
Plasmodium vivax replication protein A1, large subunit, putative 0.0423 0.4732 1
Mycobacterium leprae PROBABLE DNA POLYMERASE III (ALPHA CHAIN) DNAE1 (DNA NUCLEOTIDYLTRANSFERASE) 0.0044 0.0381 1
Schistosoma mansoni hypothetical protein 0.0044 0.0381 0.0381
Loa Loa (eye worm) hypothetical protein 0.0036 0.029 0.029
Trypanosoma brucei asparaginyl-tRNA synthetase, putative 0.0044 0.0381 0.0806
Brugia malayi beta-lactamase family protein 0.0036 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0036 0.029 0.029
Toxoplasma gondii aspartate-tRNA ligase 0.0044 0.0381 0.0806
Leishmania major aspartyl-tRNA synthetase, putative 0.0044 0.0381 0.0806
Loa Loa (eye worm) beta-lactamase 0.0036 0.029 0.029
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0044 0.0381 0.0381
Echinococcus granulosus replication protein A 70 kDa DNA binding 0.0883 1 1
Wolbachia endosymbiont of Brugia malayi aspartyl-tRNA synthetase 0.0044 0.0381 1
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0381 0.0806
Giardia lamblia Aspartyl-tRNA synthetase 0.0044 0.0381 0.28
Echinococcus granulosus asparaginyl tRNA synthetase, cytoplasmic 0.0044 0.0381 0.0381
Loa Loa (eye worm) glycyl-tRNA synthetase 0.005 0.0456 0.0456
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.039 0.039
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.029 0.029
Leishmania major hypothetical protein, conserved 0.0036 0.029 0.0612
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE1 (DNA nucleotidyltransferase) 0.0044 0.0381 0.1536
Toxoplasma gondii hypothetical protein 0.0093 0.0945 0.1997
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.0064 0.062 0.062
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.039 0.039
Chlamydia trachomatis lysine--tRNA ligase 0.0044 0.0381 0.6148
Trypanosoma brucei Replication factor A protein 1 0.0423 0.4732 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.029 0.029
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0883 1 1
Mycobacterium tuberculosis Conserved protein 0.0036 0.029 0.1166
Brugia malayi beta-lactamase 0.0036 0.029 0.029
Schistosoma mansoni methionine-tRNA synthetase 0.0064 0.062 0.062
Schistosoma mansoni lysyl-tRNA synthetase 0.0044 0.0381 0.0381
Leishmania major replication Factor A 28 kDa subunit, putative 0.0044 0.0381 0.0806
Loa Loa (eye worm) bifunctional aminoacyl-tRNA synthetase 0.005 0.0456 0.0456
Echinococcus multilocularis glycyl tRNA synthetase 0.005 0.0456 0.0456
Loa Loa (eye worm) hypothetical protein 0.0036 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0064 0.062 0.062
Trypanosoma cruzi aspartyl-tRNA synthetase, putative 0.0044 0.0381 0.0806
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.029 0.029
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.039 0.039
Trypanosoma cruzi lysyl-tRNA synthetase, putative 0.0044 0.0381 0.0806
Leishmania major lysyl-tRNA synthetase, putative 0.0044 0.0381 0.0806
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.029 0.1166
Schistosoma mansoni lysyl-tRNA synthetase 0.0044 0.0381 0.0381
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.039 0.039
Schistosoma mansoni aspartyl-tRNA synthetase 0.0044 0.0381 0.0381
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.029 0.1166
Toxoplasma gondii lysine-tRNA ligase 0.0044 0.0381 0.0806
Brugia malayi lysyl-tRNA synthetase 0.0044 0.0381 0.0381
Trypanosoma cruzi aspartyl-tRNA synthetase, putative 0.0044 0.0381 0.0806
Mycobacterium leprae Possible lysyl-tRNA synthetase 2 LysX 0.0044 0.0381 1
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0423 0.4732 0.4732
Trypanosoma brucei aspartyl-tRNA synthetase, putative 0.0044 0.0381 0.0806
Schistosoma mansoni aspartyl-tRNA synthetase 0.0044 0.0381 0.0381
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.029 0.7594
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.029 0.1166
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.029 0.0612
Treponema pallidum methionyl-tRNA synthetase 0.0064 0.062 1
Leishmania major lysyl-tRNA synthetase, putative 0.0044 0.0381 0.0806
Mycobacterium tuberculosis Conserved protein 0.0036 0.029 0.1166
Schistosoma mansoni aspartyl-tRNA synthetase 0.0044 0.0381 0.0381
Trypanosoma cruzi aspartyl-tRNA synthetase, putative 0.0044 0.0381 0.0806
Onchocerca volvulus Putative replication factor A 73 kDa subunit 0.0086 0.0863 0.0663
Schistosoma mansoni aspartyl-tRNA synthetase 0.0044 0.0381 0.0381
Brugia malayi Asparaginyl-tRNA synthetase, cytoplasmic 0.0044 0.0381 0.0381
Trypanosoma cruzi asparaginyl-tRNA synthetase, putative 0.0044 0.0381 0.0806
Brugia malayi Aspartyl-tRNA synthetase 0.0044 0.0381 0.0381
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE2 (DNA nucleotidyltransferase) 0.0044 0.0381 0.1536
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.029 0.0612
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.2484 1
Trichomonas vaginalis aspartyl/lysyl-tRNA synthetase, putative 0.0044 0.0381 0.0381
Schistosoma mansoni aspartyl-tRNA synthetase 0.0044 0.0381 0.0381
Loa Loa (eye worm) multisynthetase complex auxiliary component p43 0.0054 0.0503 0.0503
Entamoeba histolytica replication factor A protein 1, putative 0.038 0.4233 1
Echinococcus multilocularis lysyl tRNA synthetase 0.0044 0.0381 0.0381
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.029 0.1166
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.029 0.0612
Brugia malayi BRCA2 repeat family protein 0.0178 0.1926 0.1926
Trypanosoma brucei aspartyl-tRNA synthetase, putative 0.0044 0.0381 0.0806
Echinococcus granulosus lysyl tRNA synthetase 0.0044 0.0381 0.0381
Mycobacterium tuberculosis Conserved protein 0.0036 0.029 0.1166
Trypanosoma cruzi lysyl-tRNA synthetase, putative 0.0044 0.0381 0.0806
Entamoeba histolytica replication factor A, putative 0.0086 0.0863 0.1251
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.029 0.029
Echinococcus granulosus aspartyl tRNA synthetase cytoplasmic 0.0044 0.0381 0.0381
Plasmodium falciparum nucleic acid binding protein, putative 0.0044 0.0381 0.0806
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.029 0.029
Mycobacterium ulcerans lipase LipD 0.0036 0.029 0.7594
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.029 0.029
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.0064 0.062 0.062
Loa Loa (eye worm) 63kd antigen 0.0044 0.0381 0.0381
Brugia malayi bifunctional aminoacyl-tRNA synthetase 0.005 0.0456 0.0456
Toxoplasma gondii OB-fold nucleic acid binding domain-containing protein 0.0222 0.2425 0.5124
Echinococcus multilocularis aspartyl tRNA synthetase, cytoplasmic 0.0044 0.0381 0.0381
Loa Loa (eye worm) hypothetical protein 0.0036 0.029 0.029
Plasmodium falciparum aspartate--tRNA ligase 0.0044 0.0381 0.0806
Echinococcus multilocularis asparaginyl tRNA synthetase, cytoplasmic 0.0044 0.0381 0.0381
Treponema pallidum aspartyl-tRNA synthetase 0.0044 0.0381 0.6148
Plasmodium vivax aspartate--tRNA ligase, putative 0.0044 0.0381 0.0806
Brugia malayi beta-lactamase family protein 0.0036 0.029 0.029
Mycobacterium ulcerans lysyl-tRNA synthetase 0.0044 0.0381 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.029 0.029
Toxoplasma gondii replication factor-a protein 1 (rpa1) subfamily protein 0.0423 0.4732 1
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.029 0.1166
Trypanosoma cruzi replication Factor A 28 kDa subunit, putative 0.0044 0.0381 0.0806
Giardia lamblia Asparaginyl-tRNA synthetase 0.0044 0.0381 0.28
Leishmania major asparaginyl-tRNA synthetase, putative 0.0044 0.0381 0.0806
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0883 1 1
Mycobacterium ulcerans beta-lactamase 0.0036 0.029 0.7594
Schistosoma mansoni aspartyl-tRNA synthetase 0.0044 0.0381 0.0381
Plasmodium falciparum replication protein A1, large subunit 0.0423 0.4732 1
Mycobacterium ulcerans hypothetical protein 0.0036 0.029 0.7594
Plasmodium falciparum lysine--tRNA ligase 0.0044 0.0381 0.0806
Mycobacterium leprae conserved hypothetical protein 0.0036 0.029 0.7594
Schistosoma mansoni aspartyl-tRNA synthetase 0.0044 0.0381 0.0381
Echinococcus granulosus glycyl tRNA synthetase 0.005 0.0456 0.0456
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.039 0.039
Giardia lamblia Hypothetical protein 0.0129 0.1362 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.039 0.039
Brugia malayi glycyl-tRNA synthetase 0.005 0.0456 0.0456
Trichomonas vaginalis lysyl-tRNA synthetase, putative 0.0044 0.0381 0.0381

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 13.1154 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) 112.2018 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.

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