Detailed information for compound 1803161

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 610.519 | Formula: C30H26O14
  • H donors: 12 H acceptors: 12 LogP: 1.83 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 4
  • SMILES: Oc1cc2O[C@H]([C@@H](Cc2c(c1)O)O)c1cc(O)c(c(c1c1c(cc(c(c1O)O)O)[C@@H]1Oc2cc(O)cc(c2C[C@H]1O)O)O)O
  • InChi: 1S/C30H26O14/c31-9-1-15(33)11-5-19(37)29(43-21(11)3-9)13-7-17(35)25(39)27(41)23(13)24-14(8-18(36)26(40)28(24)42)30-20(38)6-12-16(34)2-10(32)4-22(12)44-30/h1-4,7-8,19-20,29-42H,5-6H2/t19-,20-,29+,30+/m1/s1
  • InChiKey: JPBGHWKYWUEIOT-AVRWMQKNSA-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
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1303 0.2395 0.5
Loa Loa (eye worm) matrixin family protein 0.3031 0.6433 1
Echinococcus multilocularis carbonic anhydrase II 0.1303 0.2395 0.1751
Echinococcus granulosus carbonic anhydrase II 0.1303 0.2395 0.1751
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.1602 0.3094 0.2509
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1303 0.2395 0.3724
Brugia malayi Matrixin family protein 0.3031 0.6433 1
Mycobacterium leprae PROBABLE HYDROLASE 0.1527 0.2918 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.278 0.5847 1
Loa Loa (eye worm) hypothetical protein 0.0612 0.0781 0.1214
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0682 0.0945 0.1469
Loa Loa (eye worm) hypothetical protein 0.1254 0.228 0.3544
Loa Loa (eye worm) hypothetical protein 0.0612 0.0781 0.1214
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.1527 0.2918 0.3781
Loa Loa (eye worm) AStacin protease 0.0427 0.0347 0.054
Echinococcus granulosus Tolloid protein 1 0.0682 0.0945 0.0178
Brugia malayi Hemopexin family protein 0.1777 0.3504 0.4818
Toxoplasma gondii hypothetical protein 0.0612 0.0781 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0612 0.0781 0.1214
Brugia malayi Matrixin family protein 0.1254 0.228 0.2652
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1303 0.2395 0.5929
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1303 0.2395 0.5
Plasmodium falciparum carbonic anhydrase 0.0612 0.0781 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1303 0.2395 0.5929
Loa Loa (eye worm) hypothetical protein 0.0612 0.0781 0.1214
Trypanosoma brucei carbonic anhydrase-like protein 0.1303 0.2395 0.5
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.1254 0.228 0.5504
Schistosoma mansoni hypothetical protein 0.1777 0.3504 1
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0682 0.0945 0.0604
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1303 0.2395 0.2857
Loa Loa (eye worm) matrixin family protein 0.278 0.5847 0.9089
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.1527 0.2918 0.5
Brugia malayi Matrixin family protein 0.1254 0.228 0.2652
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.4558 1 1
Onchocerca volvulus Matrilysin homolog 0.278 0.5847 1
Loa Loa (eye worm) matrix metalloproteinase 0.1254 0.228 0.3544
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0862 0.1364 0.2143
Leishmania major carbonic anhydrase-like protein 0.1303 0.2395 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.1303 0.2395 0.3724
Mycobacterium ulcerans hydrolase 0.1527 0.2918 0.5
Loa Loa (eye worm) hypothetical protein 0.1254 0.228 0.3544
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.1602 0.3094 0.2509
Loa Loa (eye worm) hypothetical protein 0.1254 0.228 0.3544
Loa Loa (eye worm) hypothetical protein 0.1527 0.2918 0.4536
Loa Loa (eye worm) hypothetical protein 0.0655 0.088 0.1369
Onchocerca volvulus 0.1777 0.3504 0.3431
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1303 0.2395 0.2857
Echinococcus multilocularis Tolloid protein 1 0.0682 0.0945 0.0178
Brugia malayi Matrixin family protein 0.1254 0.228 0.2652
Brugia malayi Matrixin family protein 0.1254 0.228 0.2652

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 20 ug ml-1 Inhibition of uninfected H9 lymphocytic cell growth ChEMBL. No reference

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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