Detailed information for compound 1864749

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 632.318 | Formula: C23H30Cl4N4O8
  • H donors: 6 H acceptors: 8 LogP: 3.45 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 3
  • SMILES: COCCNc1nc(Cl)c2c(c1O)C(=O)C1=C(O)[C@]3([C@@H](C[C@@H]1C2)[C@H](N(C)C)C(=C(C3=O)C(=O)N)O)O.Cl.Cl.Cl
  • InChi: 1S/C23H27ClN4O8.3ClH/c1-28(2)14-10-7-8-6-9-12(17(31)22(27-20(9)24)26-4-5-36-3)15(29)11(8)18(32)23(10,35)19(33)13(16(14)30)21(25)34;;;/h8,10,14,30-32,35H,4-7H2,1-3H3,(H2,25,34)(H,26,27);3*1H/t8-,10-,14-,23-;;;/m0.../s1
  • InChiKey: LMQCNVQEXMPKSL-DMIZHMHUSA-N  


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
Schistosoma mansoni DNA helicase recq5 0.0019 0.2804 0.2804
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 1 1
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0019 0.2804 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Treponema pallidum ATP-dependent DNA helicase 0.001 0.0107 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 1 1
Trichomonas vaginalis DNA helicase recq1, putative 0.0019 0.2804 0.5
Trichomonas vaginalis DNA helicase recq, putative 0.0019 0.2804 0.5
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0019 0.2804 0.5
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0019 0.2804 0.2726
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 1 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.2804 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.2804 0.2726
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0107 0.0381
Entamoeba histolytica recQ family helicase, putative 0.0019 0.2804 1
Schistosoma mansoni blooms syndrome DNA helicase 0.001 0.0107 0.0107
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0019 0.2804 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 1 1
Entamoeba histolytica recQ family DNA helicase 0.001 0.0107 0.0381
Trichomonas vaginalis DNA helicase recq, putative 0.0019 0.2804 0.5
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0019 0.2804 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Loa Loa (eye worm) RecQ helicase 0.0019 0.2804 0.2726
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.001 0.0107 1
Giardia lamblia Sgs1 DNA helicase, putative 0.0019 0.2804 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0107 0.000000002293
Schistosoma mansoni DNA helicase recq1 0.0019 0.2804 0.2804
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.2804 1
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0019 0.2804 0.5

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 1 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 by CLSI M07-A8 method ChEMBL. 21302930
MIC (functional) = 32 ug ml-1 Antibacterial activity against tetracycline-resistant Escherichia coli isolate 155 harboring tet(A) gene by CLSI M07-A8 method ChEMBL. 21302930

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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