Detailed information for compound 27262

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 520.961 | Formula: C28H25ClN2O6
  • H donors: 3 H acceptors: 5 LogP: 4.98 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)c(CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)c(n2C(=O)c1ccc(cc1)Cl)C
  • InChi: 1S/C28H25ClN2O6/c1-16-22(15-26(33)30-24(28(35)36)13-17-3-9-20(32)10-4-17)23-14-21(37-2)11-12-25(23)31(16)27(34)18-5-7-19(29)8-6-18/h3-12,14,24,32H,13,15H2,1-2H3,(H,30,33)(H,35,36)/t24-/m0/s1
  • InChiKey: CXIKPULWNLBPGX-DEOSSOPVSA-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
Entamoeba histolytica bacterial transferase hexapeptide family protein 0.0043 0.0025 0.003
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.5843 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.5843 1 1
Echinococcus granulosus dynactin 5 p25 0.0076 0.008 0.008
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.5843 1 1
Trichomonas vaginalis conserved hypothetical protein 0.2204 0.374 1
Trypanosoma brucei carbonic anhydrase-like protein 0.5843 1 1
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0076 0.008 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.218 0.37 0.37
Schistosoma mansoni carbonic anhydrase-related 0.218 0.37 0.37
Echinococcus multilocularis carbonic anhydrase II 0.5843 1 1
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0636 0.1043 0.3884
Toxoplasma gondii hypothetical protein 0.218 0.37 0.5
Leishmania major carbonic anhydrase family protein, putative 0.1609 0.2717 0.2699
Brugia malayi bHLH-PAS transcription factor 0.0039 0.0017 0.0017
Echinococcus multilocularis carbonic anhydrase 0.218 0.37 0.37
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0017 0.0017
Brugia malayi PAS domain containing protein 0.0052 0.004 0.004
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0871 0.1449 0.1449
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.218 0.37 0.37
Echinococcus granulosus carbonic anhydrase 0.218 0.37 0.37
Brugia malayi Putative carbonic anhydrase 5 precursor 0.5843 1 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1609 0.2717 1
Loa Loa (eye worm) hypothetical protein 0.218 0.37 0.37
Brugia malayi hypoxia-induced factor 1 0.0162 0.0228 0.0228
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.218 0.37 0.37
Leishmania major carbonic anhydrase-like protein 0.5843 1 1
Schistosoma mansoni carbonic anhydrase-related 0.218 0.37 0.37
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.5843 1 1
Schistosoma mansoni hypothetical protein 0.218 0.37 0.37
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0076 0.008 1
Schistosoma mansoni carbonic anhydrase-related 0.218 0.37 0.37
Mycobacterium tuberculosis Probable serine acetyltransferase CysE (sat) 0.0076 0.008 0.0211
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.218 0.37 0.37
Loa Loa (eye worm) hypoxia-induced factor 1 0.0162 0.0228 0.0228
Entamoeba histolytica ankyrin, putative 0.0076 0.008 0.0235
Echinococcus granulosus single minded 2 0.0039 0.0017 0.0017
Loa Loa (eye worm) carbonic anhydrase 3 0.5843 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0017 0.0017
Mycobacterium ulcerans carbonic anhydrase 0.2204 0.374 1
Entamoeba histolytica carbonic anhydrase, putative 0.1609 0.2717 1
Mycobacterium ulcerans transferase 0.0073 0.0075 0.0157
Mycobacterium ulcerans hypothetical protein 0.0043 0.0025 0.0022
Onchocerca volvulus 0.0039 0.0017 0.2222
Schistosoma mansoni hypothetical protein 0.0039 0.0017 0.0017
Schistosoma mansoni carbonic anhydrase 0.218 0.37 0.37
Loa Loa (eye worm) hypothetical protein 0.0175 0.0252 0.0252
Brugia malayi hypothetical protein 0.0175 0.0252 0.0252
Echinococcus multilocularis transfer RNA-Lys 0.0039 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.218 0.37 0.37
Echinococcus granulosus carbonic anhydrase II 0.5843 1 1
Schistosoma mansoni carbonic anhydrase 0.1609 0.2717 0.2717
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.5843 1 1
Schistosoma mansoni single-minded 0.0052 0.004 0.004
Echinococcus granulosus carbonic anhydrase 0.218 0.37 0.37
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1568 0.2647 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.218 0.37 0.37
Echinococcus granulosus carbonic anhydrase 0.218 0.37 0.37
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0017 0.0017
Entamoeba histolytica acetyltransferase, putative 0.0076 0.008 0.0235
Mycobacterium ulcerans carbonic anhydrase 0.1609 0.2717 0.7253
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.218 0.37 0.37
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0973 0.1624 0.6099
Onchocerca volvulus 0.0073 0.0075 1
Brugia malayi hypothetical protein 0.0039 0.0017 0.0017
Echinococcus multilocularis carbonic anhydrase 0.218 0.37 0.37
Plasmodium falciparum carbonic anhydrase 0.218 0.37 0.5
Trichomonas vaginalis conserved hypothetical protein 0.2204 0.374 1
Loa Loa (eye worm) hypothetical protein 0.3451 0.5887 0.5887
Echinococcus multilocularis carbonic anhydrase 0.218 0.37 0.37
Schistosoma mansoni aryl hydrocarbon receptor 0.0052 0.004 0.004

Activities

Activity type Activity value Assay description Source Reference
Drug release (ADMET) = 0 % Lysozyme-cojugated prodrugs: in vitro stability at pH 5 ChEMBL. 1560438
Drug release (functional) = 0 % Lysozyme-cojugated prodrugs: in vitro stability at pH 7.4 ChEMBL. 1560438
Drug release (functional) = 0 % Lysozyme-cojugated prodrugs: in vitro stability at pH 5 ChEMBL. 1560438

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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