Detailed information for compound 506460

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 309.811 | Formula: C16H22ClN2O2-
  • H donors: 1 H acceptors: 2 LogP: 2.12 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCN1CCN(CC1)C1CCc2c(C1=O)cccc2.[Cl-]
  • InChi: 1S/C16H22N2O2.ClH/c19-12-11-17-7-9-18(10-8-17)15-6-5-13-3-1-2-4-14(13)16(15)20;/h1-4,15,19H,5-12H2;1H/p-1
  • InChiKey: LWVNPMOGSBRGAM-UHFFFAOYSA-M  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Plasmodium vivax ubiquitin activating enzyme, putative 0.0047 0.0425 1
Plasmodium falciparum SUMO-activating enzyme subunit 2 0.0031 0.0139 0.0594
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0181 0.2832 0.2938
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0056 0.0589 0.0611
Echinococcus granulosus sumo-activating enzyme subunit 2 0.0031 0.0139 0.0139
Echinococcus granulosus Small ubiquitin modifier 2 0.003 0.0121 0.0121
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0131 0.1947 1
Plasmodium falciparum SUMO-activating enzyme subunit 1 0.0047 0.0425 1
Echinococcus multilocularis SUMO activating enzyme subunit 2 0.0031 0.0139 0.0715
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0181 0.2832 0.2938
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0181 0.2832 0.2938
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.0325 0.0674
Schistosoma mansoni sumo-1-activating enzyme E1a 0.0047 0.0425 0.2183
Mycobacterium tuberculosis Conserved hypothetical protein 0.0154 0.2347 1
Echinococcus multilocularis Small ubiquitin modifier 2 0.003 0.0121 0.0622
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0131 0.1947 0.1947
Entamoeba histolytica ubiquitin like protein 0.003 0.0121 0.0126
Loa Loa (eye worm) hypothetical protein 0.0047 0.0425 0.1501
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0181 0.2832 0.2938
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0291 0.4825 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0056 0.0589 0.0611
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0181 0.2832 1
Brugia malayi Ubiquitin-like protein SMT3 0.003 0.0121 0.0428
Trypanosoma cruzi ubiquitin-activating enzyme, putative 0.0031 0.0139 0.0288
Leishmania major mitochondrial DNA polymerase beta 0.0291 0.4825 1
Trypanosoma cruzi hypothetical protein, conserved 0.0056 0.0589 0.122
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0138 0.2067 0.4284
Schistosoma mansoni ubiquitin-like protein sumo/smt3-related 0.003 0.0121 0.0622
Echinococcus granulosus SUMO activating enzyme subunit 1 0.0047 0.0425 0.0425
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0131 0.1947 0.1947
Trypanosoma brucei small ubiquitin-related modifier 0.003 0.0121 0.0251
Giardia lamblia Sentrin 0.003 0.0121 0.0428
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0121 0.0126
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0056 0.0589 0.122
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0041 0.0325 0.0674
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0131 0.1947 0.6874
Toxoplasma gondii hypothetical protein 0.0047 0.0434 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0138 0.2067 0.4284
Trypanosoma cruzi small ubiquitin protein, putative 0.003 0.0121 0.0251
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0131 0.1947 1
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0181 0.2832 1
Leishmania major ubiquitin-activating enzyme-like protein 0.0031 0.0139 0.0288
Toxoplasma gondii ThiF family protein 0.0031 0.0139 0.0577
Schistosoma mansoni ubiquitin-activating enzyme E1b 0.0031 0.0139 0.0715
Onchocerca volvulus 0.0181 0.2832 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0181 0.2832 1
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0131 0.1947 1
Brugia malayi ThiF family protein 0.0047 0.0425 0.1501
Plasmodium vivax SUMO-activating enzyme subunit 2, putative 0.0031 0.0139 0.0594
Echinococcus multilocularis SUMO activating enzyme subunit 1 0.0047 0.0425 0.2183
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0181 0.2832 0.2938
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0138 0.2067 0.4284
Entamoeba histolytica dual specificity protein phosphatase, putative 0.056 0.9638 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0291 0.4825 1
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0041 0.0325 0.0674
Schistosoma mansoni sumo-1-activating enzyme E1a 0.0042 0.0348 0.1788
Loa Loa (eye worm) SMO-1 protein 0.003 0.0121 0.0428
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.005 0.0486 0.1008
Trypanosoma cruzi small ubiquitin protein, putative 0.003 0.0121 0.0251
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0291 0.4825 1
Trichomonas vaginalis pps1 dual specificty phosphatase, putative 0.056 0.9638 1
Trypanosoma cruzi ubiquitin-activating enzyme, putative 0.0026 0.0062 0.0129
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.0325 0.0674
Leishmania major small ubiquitin protein, putative 0.003 0.0121 0.0251
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0181 0.2832 1
Loa Loa (eye worm) ThiF family protein 0.0031 0.0139 0.0491
Trypanosoma cruzi hypothetical protein, conserved 0.0056 0.0589 0.122
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0181 0.2832 0.2938
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0181 0.2832 0.2938
Brugia malayi ThiF family protein 0.0031 0.0139 0.0491
Trypanosoma brucei ubiquitin-activating enzyme E1, putative 0.0031 0.0139 0.0288
Leishmania major hypothetical protein, conserved 0.0056 0.0589 0.122
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0131 0.1947 0.6874
Toxoplasma gondii hypothetical protein 0.0047 0.0425 0.972
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0181 0.2832 0.2938

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) 0 Inhibition of MDH (unknown origin) ChEMBL. 18261901
Activity (binding) 0 Inhibition of chymotrypsin (unknown origin) ChEMBL. 18261901
IC50 (binding) = 12.52 uM Inhibition of Staphylococccus aureus MurA ChEMBL. 18261901
IC50 (binding) = 16.09 uM Inhibition of Staphylococccus aureus MurZ ChEMBL. 18261901
IC50 (binding) = 22.49 uM Inhibition of Escherichia coli MurA ChEMBL. 18261901
MIC (functional) = 8 ug ml-1 Antibacterial activity against Staphylococcus aureus SH1000 ChEMBL. 18261901
MIC (functional) = 128 ug ml-1 Antibacterial activity against Escherichia coli JM109 ChEMBL. 18261901

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.