Detailed information for compound 203552

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 340.26 | Formula: C12H19F2N2O5P
  • H donors: 4 H acceptors: 4 LogP: -2.46 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)/C=C\c1cccc(c1)C(P(=O)(O)O)(F)F.N.N
  • InChi: 1S/C12H13F2O5P.2H3N/c1-2-19-11(15)7-6-9-4-3-5-10(8-9)12(13,14)20(16,17)18;;/h3-8H,2H2,1H3,(H2,16,17,18);2*1H3/b7-6-;;
  • InChiKey: XTBJHTHFRAHXGG-AQTVDGORSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Echinococcus granulosus neuropeptide receptor A26 0.0491 0.4571 1
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0288 0.2549 0.326
Echinococcus multilocularis neuropeptide receptor A26 0.0491 0.4571 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0153 0.2141
Treponema pallidum penicillin-binding protein (pbp-3) 0.0806 0.772 0.7708
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0314 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.023 0.0502
Echinococcus granulosus transcription factor Dp 1 0.0037 0.0042 0.0092
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0038 0.0048 0.0675
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0038 0.0048 0.0106
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0224 0.1904 0.1071
Brugia malayi Calcitonin receptor-like protein seb-1 0.0105 0.0716 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0105 0.0716 1
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0288 0.2549 0.25
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0056 0.023 0.6818
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0065 0.0314 0.0687
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0175 0.142 0.1788
Echinococcus multilocularis neuropeptide s receptor 0.0491 0.4571 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0038 0.0048 0.0106
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0065 0.0314 0.8162
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0065 0.0314 0.0687
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0408 0.3744 0.5147
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0065 0.0314 0.4384
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0038 0.0048 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0153 0.3986
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0056 0.023 0.0236
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1034 1 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0065 0.0314 1
Brugia malayi latrophilin 2 splice variant baaae 0.0072 0.0385 0.5371
Echinococcus granulosus neuropeptide s receptor 0.0491 0.4571 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0065 0.0314 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0153 0.2141
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0056 0.023 0.0308
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0408 0.3744 0.4818
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0175 0.142 0.233
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.023 0.0502
Toxoplasma gondii exonuclease III APE 0.0038 0.0048 0.5
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0288 0.2549 0.4248
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0627 0.5936 0.7675
Echinococcus multilocularis transcription factor Dp 1 0.0037 0.0042 0.0092
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0056 0.023 0.3204
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0105 0.0716 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.0716 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0153 0.0336
Schistosoma mansoni ap endonuclease 0.0038 0.0048 0.1256
Schistosoma mansoni ap endonuclease 0.0038 0.0048 0.1256
Treponema pallidum penicillin-binding protein (pbp-2) 0.0408 0.3744 0.3714
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0153 0.3986
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.0192 0.2677
Schistosoma mansoni hypothetical protein 0.0072 0.0385 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0314 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0314 1
Brugia malayi exodeoxyribonuclease III family protein 0.0038 0.0048 0.0675
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0038 0.0048 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0038 0.0048 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0408 0.3744 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0056 0.023 0.0236
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0153 0.0336
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0153 0.3986
Treponema pallidum penicillin-binding protein (pbp-1) 0.1034 1 1
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.012 0.0864 0.1385
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0627 0.5936 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0065 0.0314 0.4384
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0153 0.0336
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0627 0.5936 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0153 0.0336
Loa Loa (eye worm) hypothetical protein 0.0072 0.0385 0.5371
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.0806 0.772 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0056 0.023 0.5965
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0224 0.1904 0.3151

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 53 % Compound was evaluated for its percent Inhibition of protein-tyrosine phosphatase 1B (PTP1B) at the concentration of 50 microM ChEMBL. 12419386
Inhibition (binding) = 53 % Compound was evaluated for its percent Inhibition of protein-tyrosine phosphatase 1B (PTP1B) at the concentration of 50 microM ChEMBL. 12419386

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.
 
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External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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