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

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

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.

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