Detailed information for compound 1577322

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 725.845 | Formula: C38H47NO11S
  • H donors: 3 H acceptors: 7 LogP: 4.97 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2C(=O)C=C(C(=O)c2c(c3C)SC)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C
  • InChi: 1S/C38H47NO11S/c1-17-12-11-13-18(2)37(46)39-24-16-25(41)27-28(32(24)44)35(51-10)22(6)34-29(27)36(45)38(8,50-34)48-15-14-26(47-9)19(3)33(49-23(7)40)21(5)31(43)20(4)30(17)42/h11-17,19-21,26,30-31,33,42-43H,1-10H3,(H,39,46)/b12-11+,15-14+,18-13-/t17-,19+,20+,21+,26-,30-,31+,33+,38-/m0/s1
  • InChiKey: PGHIXEPHCCERKM-NTEBMBBHSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium tuberculosis DNA-directed RNA polymerase (beta chain) RpoB (transcriptase beta chain) (RNA polymerase beta subunit) References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Treponema pallidum DNA-directed RNA polymerase subunit beta Get druggable targets OG5_130697 All targets in OG5_130697
Mycobacterium leprae DNA-DIRECTED RNA POLYMERASE (BETA CHAIN) RPOB (TRANSCRIPTASE BETA CHAIN) (RNA POLYMERASE BETA SUBUNIT) Get druggable targets OG5_130697 All targets in OG5_130697
Mycobacterium ulcerans DNA-directed RNA polymerase subunit beta Get druggable targets OG5_130697 All targets in OG5_130697
Chlamydia trachomatis DNA-directed RNA polymerase subunit beta Get druggable targets OG5_130697 All targets in OG5_130697
Wolbachia endosymbiont of Brugia malayi DNA-directed RNA polymerase subunit beta/beta' Get druggable targets OG5_130697 All targets in OG5_130697
Plasmodium berghei DNA-directed RNA polymerase subunit beta, putative Get druggable targets OG5_130697 All targets in OG5_130697
Theileria parva DNA-directed RNA polymerase beta chain, putative Get druggable targets OG5_130697 All targets in OG5_130697
Mycobacterium tuberculosis DNA-directed RNA polymerase (beta chain) RpoB (transcriptase beta chain) (RNA polymerase beta subunit) Get druggable targets OG5_130697 All targets in OG5_130697
Babesia bovis rpoB Get druggable targets OG5_130697 All targets in OG5_130697
Plasmodium falciparum DNA-directed RNA polymerase subunit beta, putative Get druggable targets OG5_130697 All targets in OG5_130697
Plasmodium knowlesi DNA-directed RNA polymerase subunit beta, putative Get druggable targets OG5_130697 All targets in OG5_130697
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 falciparum DNA-directed RNA polymerase subunit beta, putative 0.0496 0.5 0.5
Wolbachia endosymbiont of Brugia malayi DNA-directed RNA polymerase subunit beta/beta' 0.0496 0.5 0.5
Treponema pallidum DNA-directed RNA polymerase subunit beta 0.0496 0.5 0.5
Mycobacterium leprae DNA-DIRECTED RNA POLYMERASE (BETA CHAIN) RPOB (TRANSCRIPTASE BETA CHAIN) (RNA POLYMERASE BETA SUBUNIT) 0.0496 0.5 0.5
Mycobacterium ulcerans DNA-directed RNA polymerase subunit beta 0.0496 0.5 0.5
Mycobacterium tuberculosis DNA-directed RNA polymerase (beta chain) RpoB (transcriptase beta chain) (RNA polymerase beta subunit) 0.0496 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.015 uM Inhibition of wild type Mycobacterium tuberculosis RNA polymerase after 10 mins using ribo green staining by rolling circle transcription assay ChEMBL. 21903392
logIC50 (binding) = -1.8199 Inhibition of wild type Mycobacterium tuberculosis RNA polymerase after 10 mins using ribo green staining by rolling circle transcription assay ChEMBL. 21903392
MIC90 (functional) = 1.3 uM Antimicrobial activity against non-replicating Mycobacterium tuberculosis after 11 days by luminescence based low oxygen recovery assay ChEMBL. 21903392
MIC90 (functional) = 2 uM Antimicrobial activity against replicating Mycobacterium tuberculosis after 8 days by micro plate alamar blue assay ChEMBL. 21903392
MIC90 (functional) > 12.5 uM Antimicrobial activity against Escherichia coli EC2880 mutant after 16 to 20 hrs ChEMBL. 21903392
MIC90 (functional) > 100 uM Antimicrobial activity against wild type Escherichia coli TG2 after 16 to 20 hrs ChEMBL. 21903392
MIC90 (functional) > 100 uM Antimicrobial activity against wild type Escherichia coli DH5[alpha] after 16 to 20 hrs ChEMBL. 21903392

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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