Detailed information for compound 319074

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 466.361 | Formula: C21H25Cl2N5O3
  • H donors: 2 H acceptors: 5 LogP: 5.04 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(C)C)OCCCCCn1cnc2c1c(O)nc(n2)NCc1ccc(c(c1)Cl)Cl
  • InChi: 1S/C21H25Cl2N5O3/c1-13(2)20(30)31-9-5-3-4-8-28-12-25-18-17(28)19(29)27-21(26-18)24-11-14-6-7-15(22)16(23)10-14/h6-7,10,12-13H,3-5,8-9,11H2,1-2H3,(H2,24,26,27,29)
  • InChiKey: OTPAIJFBKDHHDU-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
Bacillus subtilis (strain 168) DNA polymerase III subunit alpha Starlite/ChEMBL References
Bacillus subtilis (strain 168) DNA polymerase III Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Chlamydia trachomatis DNA polymerase III subunit alpha Get druggable targets OG5_132143 All targets in OG5_132143
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE1 (DNA nucleotidyltransferase) Get druggable targets OG5_132143 All targets in OG5_132143
Wolbachia endosymbiont of Brugia malayi DNA polymerase III alpha subunit Get druggable targets OG5_132143 All targets in OG5_132143
Treponema pallidum DNA polymerase III subunit alpha Get druggable targets OG5_132143 All targets in OG5_132143
Mycobacterium leprae PROBABLE DNA POLYMERASE III (ALPHA CHAIN) DNAE1 (DNA NUCLEOTIDYLTRANSFERASE) Get druggable targets OG5_132143 All targets in OG5_132143
Mycobacterium ulcerans DNA polymerase III subunit alpha Get druggable targets OG5_132143 All targets in OG5_132143

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 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.399 1 0.5
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.399 1 1
Treponema pallidum DNA polymerase III subunit alpha 0.0868 0.1821 0.5
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.399 1 1
Echinococcus granulosus sterol regulatory element binding protein 0.1643 0.3851 0.3851
Schistosoma mansoni patched 1 0.1643 0.3851 0.3851
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.399 1 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.399 1 1
Echinococcus multilocularis protein patched 0.1643 0.3851 0.3851
Mycobacterium ulcerans DNA polymerase III subunit alpha 0.0868 0.1821 0.0601
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.399 1 1
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE1 (DNA nucleotidyltransferase) 0.0871 0.183 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1872 0.4452 1
Mycobacterium leprae PROBABLE DNA POLYMERASE III (ALPHA CHAIN) DNAE1 (DNA NUCLEOTIDYLTRANSFERASE) 0.0871 0.183 0.5
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.1872 0.4452 0.5
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.399 1 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.1643 0.3851 0.3851
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.399 1 0.5
Echinococcus multilocularis sterol regulatory element binding protein 0.1643 0.3851 0.3851
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1872 0.4452 1
Wolbachia endosymbiont of Brugia malayi DNA polymerase III alpha subunit 0.0868 0.1821 0.5
Loa Loa (eye worm) hypothetical protein 0.399 1 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.1643 0.3851 0.3851
Echinococcus granulosus Protein patched homolog 1 0.1643 0.3851 0.3851
Echinococcus multilocularis Niemann Pick C1 protein 0.1643 0.3851 0.3851
Chlamydia trachomatis DNA polymerase III subunit alpha 0.0868 0.1821 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1872 0.4452 1
Echinococcus multilocularis protein dispatched 1 0.1643 0.3851 0.3851

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.11 uM Inhibitory constant against DNA polymerases IIIE from Bacillus subtilis; (a) ChEMBL. 15664846
Ki (binding) = 0.11 uM Inhibitory constant against DNA polymerases IIIE from Bacillus subtilis; (a) ChEMBL. 15664846
Ki (binding) = 0.37 uM Inhibitory constant against DNA polymerases IIIC produced by Bacillus subtilis; (a) ChEMBL. 15664846
Ki (binding) = 0.37 uM Inhibitory constant against DNA polymerases IIIC produced by Bacillus subtilis; (a) ChEMBL. 15664846
Ki (binding) = 45 uM Inhibitory constant against DNA polymerases IIIE from Escherichia coli; (a) ChEMBL. 15664846
Ki (binding) = 45 uM Inhibitory constant against DNA polymerases IIIE from Escherichia coli; (a) ChEMBL. 15664846

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.