Detailed information for compound 502023

Basic information

Technical information
  • TDR Targets ID: 502023
  • Name: (2E,4E)-5-[(7S,1R,8R)-7-Hydroxy-4-(methoxycar bonyl)-9-methyl-10-oxa-11-oxotricyclo[6.3.2.0 <1,7>]tridec-3-en-9-yl]-2-methylpenta-2,4-die noic acid
  • MW: 390.427 | Formula: C21H26O7
  • H donors: 2 H acceptors: 5 LogP: 1.77 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1=CC[C@@]23[C@@](CC1)(O)[C@@H](CC2)[C@@](OC3=O)(C)/C=C/C=C(/C(=O)O)\C
  • InChi: 1S/C21H26O7/c1-13(16(22)23)5-4-9-19(2)15-8-11-20(18(25)28-19)10-6-14(17(24)27-3)7-12-21(15,20)26/h4-6,9,15,26H,7-8,10-12H2,1-3H3,(H,22,23)/b9-4+,13-5+/t15-,19+,20+,21-/m0/s1
  • InChiKey: RBXVTEUAOTYIME-GPGKBOPFSA-N  

Network

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Synonyms

  • AIDS-106913
  • AIDS106913
  • 1H-4,9a-Ethanocyclohepta(c)pyran-7-carboxylic acid, 3-((1E,3E)-4-carboxy-1,3-pentadienyl)-3,4,4a,5,6,9-hexahydro-4a-hydroxy-3-methyl-1-oxo-,7-methyl ester, (3R,4R,4aS,9aR)-rel-

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
Echinococcus granulosus carbonic anhydrase 0.098 0.2916 0.3479
Echinococcus multilocularis carbonic anhydrase 0.098 0.2916 0.3479
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1957 0.6432 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.25 0.8384 0.5
Schistosoma mansoni carbonic anhydrase-related 0.098 0.2916 0.3479
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.25 0.8384 1
Schistosoma mansoni carbonic anhydrase-related 0.098 0.2916 0.3479
Schistosoma mansoni hypothetical protein 0.098 0.2916 0.3479
Echinococcus granulosus carbonic anhydrase II 0.25 0.8384 1
Plasmodium falciparum carbonic anhydrase 0.098 0.2916 0.5
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.2293 0.7641 0.5
Leishmania major carbonic anhydrase-like protein 0.25 0.8384 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.25 0.8384 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.25 0.8384 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.25 0.8384 1
Trichomonas vaginalis conserved hypothetical protein 0.2949 1 0.5
Schistosoma mansoni carbonic anhydrase 0.098 0.2916 0.3479
Entamoeba histolytica carbonic anhydrase, putative 0.2293 0.7641 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.25 0.8384 0.5
Schistosoma mansoni carbonic anhydrase 0.2293 0.7641 0.9114
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.25 0.8384 1
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.1302 0.4073 0.321
Echinococcus granulosus carbonic anhydrase 0.098 0.2916 0.3479
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.25 0.8384 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.25 0.8384 1
Schistosoma mansoni carbonic anhydrase-related 0.098 0.2916 0.3479
Echinococcus multilocularis carbonic anhydrase 0.098 0.2916 0.3479
Echinococcus multilocularis carbonic anhydrase 0.098 0.2916 0.3479
Echinococcus multilocularis carbonic anhydrase II 0.25 0.8384 1
Toxoplasma gondii hypothetical protein 0.098 0.2916 0.5
Echinococcus granulosus carbonic anhydrase 0.098 0.2916 0.3479
Trichomonas vaginalis conserved hypothetical protein 0.2949 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antimicrobial activity against Saccharomyces cerevisiae at 1 mg/mL by agar-well diffusion assay ChEMBL. 7760078
Activity (functional) Antimicrobial activity against Candida albicans ChEMBL. 10346966
Activity (functional) Antimicrobial activity against Escherichia coli at 1 mg/mL by agar-well diffusion assay ChEMBL. 7760078
Activity (ADMET) 0 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay ChEMBL. 17291040
Activity (ADMET) 0 Cytotoxicity against human BGC823 cells after 48 hrs by MTT assay ChEMBL. 17291040
IC50 (ADMET) 0 Cytotoxicity against human Bel7402 cells after 48 hrs by MTT assay ChEMBL. 17291040
IC50 (ADMET) > 10 uM Antiproliferative activity against HMEC1 cells by SRB assay ChEMBL. 18078313
IC50 (functional) > 10 uM Antiproliferative activity against human HL60 cells by SRB assay ChEMBL. 18078313
IC50 (functional) > 10 uM Antiproliferative activity against human A459 cells by SRB assay ChEMBL. 18078313
IC50 (functional) > 10 uM Antiproliferative activity against human HL60 cells by SRB assay ChEMBL. 18078313
IZ (functional) = 1 mm Antimicrobial activity against Cryptococcus neoformans at 1 mg/mL by agar-well diffusion assay ChEMBL. 7760078
IZ (functional) = 1 mm Antimicrobial activity against Candida albicans at 1 mg/mL by agar-well diffusion assay ChEMBL. 7760078

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18078313

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

2 literature references were collected for this gene.

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