Detailed information for compound 1747536

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 198.216 | Formula: C10H14O4
  • H donors: 3 H acceptors: 3 LogP: -1.31 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C=C\C1=C(CO)[C@@H]([C@H]2[C@H]([C@H]1O)O2)O
  • InChi: 1S/C10H14O4/c1-2-3-5-6(4-11)8(13)10-9(14-10)7(5)12/h2-3,7-13H,4H2,1H3/b3-2-/t7-,8-,9?,10?/m0/s1
  • InChiKey: QVUUTMGAHHMHQA-CHLUVQMTSA-N  

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
Onchocerca volvulus 0.0634 0.1468 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0634 0.1468 0.5
Loa Loa (eye worm) hypothetical protein 0.0634 0.1468 1
Loa Loa (eye worm) hypothetical protein 0.0634 0.1468 1
Brugia malayi beta-lactamase 0.0634 0.1468 1
Trichomonas vaginalis D-aminoacylase, putative 0.0634 0.1468 0.5
Onchocerca volvulus 0.0634 0.1468 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0634 0.1468 1
Loa Loa (eye worm) hypothetical protein 0.0634 0.1468 1
Onchocerca volvulus 0.0634 0.1468 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0634 0.1468 1
Trichomonas vaginalis esterase, putative 0.0634 0.1468 0.5
Toxoplasma gondii ABC1 family protein 0.0634 0.1468 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0634 0.1468 0.5
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.008 0.0084 0.0571
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.008 0.0084 0.5
Trypanosoma brucei beta lactamase 0.1245 0.2993 1
Trypanosoma cruzi hypothetical protein, conserved 0.0634 0.1468 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0634 0.1468 1
Trypanosoma brucei hypothetical protein, conserved 0.0634 0.1468 0.4758
Brugia malayi beta-lactamase family protein 0.0634 0.1468 1
Trichomonas vaginalis D-aminoacylase, putative 0.0634 0.1468 0.5
Plasmodium vivax hypothetical protein, conserved 0.0634 0.1468 0.5
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.2595 0.6361 0.5735
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.008 0.0084 0.0571
Leishmania major hypothetical protein, conserved 0.0634 0.1468 1
Loa Loa (eye worm) hypothetical protein 0.0634 0.1468 1
Trichomonas vaginalis D-aminoacylase, putative 0.0634 0.1468 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0634 0.1468 1
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.1245 0.2993 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0634 0.1468 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0634 0.1468 1
Brugia malayi beta-lactamase family protein 0.0634 0.1468 1
Loa Loa (eye worm) hypothetical protein 0.0634 0.1468 1
Loa Loa (eye worm) beta-lactamase 0.0634 0.1468 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0634 0.1468 1
Loa Loa (eye worm) hypothetical protein 0.0634 0.1468 1
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.2595 0.6361 1
Mycobacterium ulcerans lipoprotein LpqF 0.1245 0.2993 0.3117
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.1245 0.2993 0.1788

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-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-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
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-cyp2c19 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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