Detailed information for compound 216068

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 693.833 | Formula: C36H51N7O7
  • H donors: 4 H acceptors: 4 LogP: 2.37 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO[C@H]1C[C@H](C)CC2=C3N=C(N=C3C=C(C2=O)NC(=O)/C(=C/C=C\[C@@H]([C@H](/C(=C/[C@@H]([C@H]1O)C)/C)OC(=O)N)OC)/C)/N=C(/N1CCC(CC1)C)\N
  • InChi: 1S/C36H51N7O7/c1-19-11-13-43(14-12-19)34(37)42-36-40-25-18-26-31(45)24(29(25)41-36)15-20(2)16-28(49-7)30(44)22(4)17-23(5)32(50-35(38)47)27(48-6)10-8-9-21(3)33(46)39-26/h8-10,17-20,22,27-28,30,32,44H,11-16H2,1-7H3,(H2,38,47)(H,39,46)(H2,37,41,42)/b10-8-,21-9+,23-17+/t20-,22+,27+,28+,30-,32+/m1/s1
  • InChiKey: OGYQRGGCLKAOQM-MSWQDXEVSA-N  

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
Trichomonas vaginalis conserved hypothetical protein 0.1547 0.7135 1
Mycobacterium leprae Probable transmembrane transport protein 0.0241 0.083 0.1219
Leishmania major carbonic anhydrase-like protein 0.214 1 1
Echinococcus multilocularis carbonic anhydrase II 0.214 1 1
Echinococcus granulosus carbonic anhydrase 0.0878 0.3905 0.3897
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.214 1 0.5
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0072 0.0013 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0993 0.4462 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.214 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.214 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.214 1 1
Loa Loa (eye worm) hypothetical protein 0.2085 0.9737 0.9568
Echinococcus granulosus carbonic anhydrase 0.0878 0.3905 0.3897
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1478 0.6804 1
Toxoplasma gondii hypothetical protein 0.0878 0.3905 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1547 0.7135 1
Loa Loa (eye worm) carbonic anhydrase 3 0.214 1 1
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0072 0.0013 0.5
Mycobacterium ulcerans carbonic anhydrase 0.1478 0.6804 0.9536
Onchocerca volvulus Putative sulfate transporter 0.0208 0.0673 1
Echinococcus granulosus carbonic anhydrase II 0.214 1 1
Plasmodium falciparum carbonic anhydrase 0.0878 0.3905 0.5
Onchocerca volvulus 0.0208 0.0673 1
Mycobacterium ulcerans carbonic anhydrase 0.1547 0.7135 1
Echinococcus granulosus carbonic anhydrase 0.0878 0.3905 0.3897
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0241 0.083 0.1835
Trypanosoma brucei carbonic anhydrase-like protein 0.214 1 0.5
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0794 0.3502 0.7843
Entamoeba histolytica carbonic anhydrase, putative 0.1478 0.6804 1
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0925 0.4131 0.9256
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.214 1 1
Schistosoma mansoni carbonic anhydrase 0.1478 0.6804 0.4757
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.214 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 150 nM Inhibition of oncogene product p185 erbB-2 from human breast cancer cells(SK-BR-3 cells) at 50 mg/kg dose. ChEMBL. 7562911
IC50 (functional) = 150 nM Inhibition of oncogene product p185 erbB-2 from human breast cancer cells(SK-BR-3 cells) at 50 mg/kg dose. ChEMBL. 7562911
Inhibition (functional) 0 % In vitro inhibition of phospho-p185erbB-2 expression in human breast cancer cells(SK-BR-3 cells) at at 100 mg/kg dose (inactive) ChEMBL. 7562911

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 7562911

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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