Detailed information for compound 1578376

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 296.321 | Formula: C17H16N2O3
  • H donors: 2 H acceptors: 3 LogP: 1.99 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)[C@@H]1CC(=NN1C(=O)C)c1ccccc1O
  • InChi: 1S/C17H16N2O3/c1-11(20)19-16(12-6-8-13(21)9-7-12)10-15(18-19)14-4-2-3-5-17(14)22/h2-9,16,21-22H,10H2,1H3/t16-/m0/s1
  • InChiKey: BRQJEINPOOJLPM-INIZCTEOSA-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
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0604996 0 0.5
Loa Loa (eye worm) carboxylesterase 0.358059 1 1
Echinococcus multilocularis acetylcholinesterase 0.358059 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0604996 0 0.5
Brugia malayi Carboxylesterase family protein 0.358059 1 1
Echinococcus multilocularis carboxylesterase 5A 0.358059 1 1
Loa Loa (eye worm) hypothetical protein 0.358059 1 1
Brugia malayi Carboxylesterase family protein 0.358059 1 1
Onchocerca volvulus 0.0604996 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.358059 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0604996 0 0.5
Onchocerca volvulus 0.0604996 0 0.5
Echinococcus granulosus carboxylesterase 5A 0.358059 1 1
Schistosoma mansoni memapsin-2 (A01 family) 0.221171 0.539966 0.539966
Mycobacterium tuberculosis Carboxylesterase LipT 0.0604996 0 0.5
Echinococcus granulosus acetylcholinesterase 0.358059 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.358059 1 1
Onchocerca volvulus 0.0604996 0 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0604996 0 0.5
Onchocerca volvulus 0.0604996 0 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0604996 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.358059 1 1
Onchocerca volvulus 0.0604996 0 0.5
Echinococcus granulosus acetylcholinesterase 0.358059 1 1
Loa Loa (eye worm) hypothetical protein 0.358059 1 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.200651 0.471004 0.471004

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Bactericidal activity against Mycobacterium tuberculosis H37Rv in GASTD medium at 2 times MIC after 30 days by colony counting ChEMBL. 21940166
IC50 (functional) > 8 uM Antimicrobial activity against Mycobacterium tuberculosis H37Rv in GASTD medium after 10 days by spectrophotometric analysis ChEMBL. 21940166
IC50 (functional) > 8 uM Antimicrobial activity against Mycobacterium tuberculosis H37Rv in GASTD medium supplemented with 100 uM FeCl3 after 10 days by spectrophotometric analysis ChEMBL. 21940166
MIC90 (functional) > 8 uM Antimicrobial activity against Mycobacterium tuberculosis H37Rv in GASTD medium after 10 days by spectrophotometric analysis ChEMBL. 21940166
MIC90 (functional) > 8 uM Antimicrobial activity against Mycobacterium tuberculosis H37Rv in GASTD medium supplemented with 100 uM FeCl3 after 10 days by spectrophotometric analysis ChEMBL. 21940166
Ratio (functional) Ratio of MIC90 for Mycobacterium tuberculosis H37Rv in GASTD medium supplemented with 100 uM FeCl3 to MIC90 for Mycobacterium tuberculosis H37Rv in Fe-deficient GASTD medium ChEMBL. 21940166
Ratio IC50 (functional) Ratio of IC50 for Mycobacterium tuberculosis H37Rv in GASTD medium supplemented with 100 uM FeCl3 to IC50 for Mycobacterium tuberculosis H37Rv in Fe-deficient GASTD medium ChEMBL. 21940166

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mycobacterium tuberculosis 21940166

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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