Detailed information for compound 1439237

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 333.384 | Formula: C20H19N3O2
  • H donors: 2 H acceptors: 3 LogP: 3.61 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1nc2ccccc2c(c1)C(=O)Nc1ccccc1N1CCCC1
  • InChi: 1S/C20H19N3O2/c24-19-13-15(14-7-1-2-8-16(14)21-19)20(25)22-17-9-3-4-10-18(17)23-11-5-6-12-23/h1-4,7-10,13H,5-6,11-12H2,(H,21,24)(H,22,25)
  • InChiKey: YYLNOECYLIUIRR-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948

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 multilocularis Membrane bound O acyl transferase, MBOAT 0.0364 0.0808 0.0767
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0091 0.0047
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0364 0.0808 0.0767
Trypanosoma cruzi GUP1, putative 0.0364 0.0808 1
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0364 0.0808 1
Loa Loa (eye worm) hypothetical protein 0.0364 0.0808 0.0808
Loa Loa (eye worm) hypothetical protein 0.0043 0.0045 0.0045
Loa Loa (eye worm) MBOAT family protein 0.4225 1 1
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0364 0.0808 0.0767
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.0091 0.1127
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0364 0.0808 0.0767
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.0091 0.0047
Brugia malayi beta-lactamase family protein 0.0043 0.0045 0.0045
Loa Loa (eye worm) hypothetical protein 0.0364 0.0808 0.0808
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0364 0.0808 0.0767
Echinococcus multilocularis zinc finger protein 0.3861 0.9133 0.9129
Loa Loa (eye worm) hypothetical protein 0.0043 0.0045 0.0045
Leishmania major hypothetical protein, conserved 0.0364 0.0808 1
Loa Loa (eye worm) hypothetical protein 0.0364 0.0808 0.0808
Brugia malayi Hhat protein 0.0364 0.0808 0.0808
Trichomonas vaginalis conserved hypothetical protein 0.0364 0.0808 1
Toxoplasma gondii ABC1 family protein 0.0043 0.0045 0.0553
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0364 0.0808 0.5
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0364 0.0808 0.0767
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0364 0.0808 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0045 0.0553
Leishmania major glycerol uptake protein, putative 0.0364 0.0808 1
Schistosoma mansoni zinc finger protein 0.4225 1 1
Brugia malayi MBOAT family protein 0.0364 0.0808 0.0808
Entamoeba histolytica vacuolar protein sorting 26 0.0364 0.0808 0.5
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.4225 1 1
Schistosoma mansoni sterol O-acyltransferase 1 0.0364 0.0808 0.0767
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0045 0.0553
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0364 0.0808 0.0767
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0091 0.0047
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.0364 0.0808 0.0767
Leishmania major glycerol uptake protein, putative 0.0364 0.0808 1
Onchocerca volvulus 0.0364 0.0808 1
Echinococcus granulosus o acyltransferase membrane bound domain 0.0364 0.0808 0.0767
Loa Loa (eye worm) hypothetical protein 0.0043 0.0045 0.0045
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0795 0.1833 0.1797
Treponema pallidum alginate O-acetylation protein (algI) 0.0364 0.0808 0.5
Brugia malayi MBOAT family protein 0.0364 0.0808 0.0808
Loa Loa (eye worm) hypothetical protein 0.0043 0.0045 0.0045
Brugia malayi diacylglycerol acyltransferase 0.0364 0.0808 0.0808
Loa Loa (eye worm) hypothetical protein 0.0043 0.0045 0.0045
Loa Loa (eye worm) hypothetical protein 0.0364 0.0808 0.0808
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0364 0.0808 0.5
Brugia malayi beta-lactamase family protein 0.0043 0.0045 0.0045
Echinococcus granulosus o acyltransferase membrane bound domain 0.0364 0.0808 0.0767
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0091 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0045 0.0045
Trypanosoma brucei glycerol uptake protein, putative 0.0364 0.0808 1
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0364 0.0808 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0045 0.0553
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0364 0.0808 0.0767
Trypanosoma brucei glycerol uptake protein, putative 0.0364 0.0808 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.0602 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0045 0.0045
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.4225 1 1
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0364 0.0808 0.0808
Trypanosoma cruzi glycerol uptake protein, putative 0.0364 0.0808 1
Loa Loa (eye worm) hhat protein 0.0364 0.0808 0.0808
Trichomonas vaginalis porcupine, putative 0.0364 0.0808 1
Echinococcus granulosus o acyltransferase membrane bound domain 0.0364 0.0808 0.0767
Schistosoma mansoni hypothetical protein 0.0364 0.0808 0.0767
Echinococcus granulosus sterol O acyltransferase 1 0.0364 0.0808 0.0767
Trichomonas vaginalis conserved hypothetical protein 0.0364 0.0808 1
Brugia malayi MBOAT family protein 0.0364 0.0808 0.0808
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.0091 0.0047
Brugia malayi MBOAT family protein 0.0364 0.0808 0.0808
Leishmania major glycerol uptake protein, putative 0.0364 0.0808 1
Loa Loa (eye worm) MBOAT family protein 0.0364 0.0808 0.0808
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0364 0.0808 0.0767
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.0364 0.0808 0.0767
Loa Loa (eye worm) MBOAT family protein 0.0364 0.0808 0.0808
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.0364 0.0808 0.0767
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0364 0.0808 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0045 0.0553
Leishmania major glycerol uptake protein, putative 0.0364 0.0808 1
Entamoeba histolytica hypothetical protein, conserved 0.0364 0.0808 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0364 0.0808 1
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.0364 0.0808 0.0808
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0045 0.0045
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0364 0.0808 1
Leishmania major glycerol uptake protein, putative 0.0364 0.0808 1
Echinococcus granulosus zinc finger protein 0.3861 0.9133 0.9129
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.0091 0.1127
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0091 1
Leishmania major hypothetical protein, conserved 0.0043 0.0045 0.0553
Entamoeba histolytica hypothetical protein 0.0364 0.0808 0.5
Brugia malayi beta-lactamase 0.0043 0.0045 0.0045
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0091 1
Echinococcus multilocularis sterol O acyltransferase 1 0.0364 0.0808 0.0767
Trypanosoma cruzi GUP1, putative 0.0364 0.0808 1
Toxoplasma gondii hypothetical protein 0.0364 0.0808 1
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0364 0.0808 0.0767
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0364 0.0808 0.0767
Loa Loa (eye worm) beta-lactamase 0.0043 0.0045 0.0045
Trichomonas vaginalis conserved hypothetical protein 0.0364 0.0808 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0045 0.5
Trichomonas vaginalis transmembrane protein nessy, putative 0.0364 0.0808 1
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0364 0.0808 0.0767
Loa Loa (eye worm) hhat protein 0.0364 0.0808 0.0808
Trypanosoma cruzi glycerol uptake protein, putative 0.0364 0.0808 1
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0364 0.0808 0.0767
Mycobacterium leprae Probable lipase LipE 0.0043 0.0045 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.0091 0.0831
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0364 0.0808 0.0767

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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