Detailed information for compound 1282371

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.295 | Formula: C16H25Cl2N3O2
  • H donors: 2 H acceptors: 2 LogP: 1.99 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCN1CCN(CC1)CCC(=O)Nc1cccc(c1C)Cl.Cl
  • InChi: 1S/C16H24ClN3O2.ClH/c1-13-14(17)3-2-4-15(13)18-16(22)5-6-19-7-9-20(10-8-19)11-12-21;/h2-4,21H,5-12H2,1H3,(H,18,22);1H
  • InChiKey: HKJHXJUCNZBQAK-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
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis beta hexosaminidase subunit beta 0.0185 0.2776 0.5004
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 1 1
Echinococcus multilocularis serotonin receptor 0.0254 0.5546 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0254 0.5546 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.308 0.5
Trichomonas vaginalis beta-hexosaminidase, putative 0.0115 0 0.5
Entamoeba histolytica beta-N-acetylhexosaminidase, beta subunit 0.0185 0.2776 0.5
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0185 0.2776 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 1 1
Trichomonas vaginalis beta-hexosaminidase, putative 0.0115 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0254 0.5546 1
Brugia malayi Glycosyl hydrolase family 20, catalytic domain containing protein 0.0185 0.2776 0.5
Mycobacterium ulcerans hypothetical protein 0.0192 0.308 0.5
Trichomonas vaginalis beta-hexosaminidase B, putative 0.0115 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0254 0.5546 1
Entamoeba histolytica beta-N-acetylhexosaminidase, alpha subunit 0.0185 0.2776 0.5
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0185 0.2776 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0254 0.5546 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 1 1
Echinococcus granulosus beta hexosaminidase subunit beta 0.0185 0.2776 0.5004
Trichomonas vaginalis beta-hexosaminidase, putative 0.0115 0 0.5
Echinococcus multilocularis serotonin receptor 0.0254 0.5546 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1585 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) = 89.1251 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.

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