Detailed information for compound 327848

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 481.538 | Formula: C27H31NO7
  • H donors: 1 H acceptors: 3 LogP: 4.65 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c2C(=O)Oc3c(Oc2ccc1[C@H](CC(C)C)O)c(cc(c3)C)OC(=O)N1CC2C(C1)CC2
  • InChi: 1S/C27H31NO7/c1-14(2)9-19(29)18-7-8-20-23(24(18)32-4)26(30)34-21-10-15(3)11-22(25(21)33-20)35-27(31)28-12-16-5-6-17(16)13-28/h7-8,10-11,14,16-17,19,29H,5-6,9,12-13H2,1-4H3/t16?,17?,19-/m0/s1
  • InChiKey: JHKVRCLEHWEWPJ-TVPLGVNVSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cholesteryl ester transfer protein, plasma Starlite/ChEMBL References

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
Toxoplasma gondii hypothetical protein 0.0529 0.3235 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1225 0.785 0.5
Schistosoma mansoni hypothetical protein 0.0529 0.3235 0.3841
Onchocerca volvulus 0.0259 0.1448 0.9143
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0095 0.0357 0.0455
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0529 0.3235 0.4121
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1204 0.7717 0.5
Schistosoma mansoni hypothetical protein 0.0179 0.0918 0.0748
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1225 0.785 1
Loa Loa (eye worm) hypothetical protein 0.0529 0.3235 0.4121
Loa Loa (eye worm) hypothetical protein 0.0529 0.3235 0.4121
Trypanosoma brucei carbonic anhydrase-like protein 0.1225 0.785 0.5
Echinococcus granulosus geminin 0.0179 0.0918 0.0748
Loa Loa (eye worm) hypothetical protein 0.0279 0.1584 0.2017
Echinococcus granulosus carbonic anhydrase II 0.1225 0.785 1
Echinococcus granulosus carbonic anhydrase 0.0529 0.3235 0.3841
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1028 0.6546 1
Loa Loa (eye worm) hypothetical protein 0.0529 0.3235 0.4121
Schistosoma mansoni carbonic anhydrase-related 0.0529 0.3235 0.3841
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0529 0.3235 0.4121
Echinococcus multilocularis geminin 0.0179 0.0918 0.0748
Trichomonas vaginalis conserved hypothetical protein 0.1549 1 0.5
Plasmodium falciparum carbonic anhydrase 0.0529 0.3235 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0529 0.3235 0.4121
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0095 0.0357 0.0455
Echinococcus multilocularis carbonic anhydrase 0.0529 0.3235 0.3841
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0529 0.3235 0.4121
Schistosoma mansoni carbonic anhydrase 0.0529 0.3235 0.3841
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1225 0.785 1
Echinococcus granulosus carbonic anhydrase 0.0529 0.3235 0.3841
Echinococcus multilocularis carbonic anhydrase 0.0529 0.3235 0.3841
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0279 0.1584 0.1637
Onchocerca volvulus 0.0279 0.1584 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0529 0.3235 0.4121
Brugia malayi Trypsin family protein 0.0279 0.1584 0.2017
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1225 0.785 1
Schistosoma mansoni carbonic anhydrase-related 0.0529 0.3235 0.3841
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1225 0.785 0.5
Loa Loa (eye worm) hypothetical protein 0.0279 0.1584 0.2017
Echinococcus multilocularis carbonic anhydrase 0.0529 0.3235 0.3841
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0529 0.3235 0.4121
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0684 0.4263 0.321
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0279 0.1584 0.1637
Echinococcus multilocularis carbonic anhydrase II 0.1225 0.785 1
Entamoeba histolytica carbonic anhydrase, putative 0.1204 0.7717 0.5
Leishmania major carbonic anhydrase-like protein 0.1225 0.785 1
Schistosoma mansoni hypothetical protein 0.0179 0.0918 0.0748
Schistosoma mansoni carbonic anhydrase 0.1204 0.7717 0.9822
Schistosoma mansoni carbonic anhydrase-related 0.0529 0.3235 0.3841
Echinococcus granulosus carbonic anhydrase 0.0529 0.3235 0.3841
Trichomonas vaginalis conserved hypothetical protein 0.1549 1 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1225 0.785 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1225 0.785 1
Loa Loa (eye worm) carbonic anhydrase 3 0.1225 0.785 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.4 uM Inhibitory concentration against Cholesterol ester transfer protein (CETP) in CETP fluorescence assay ChEMBL. 15975789
IC50 (binding) = 0.4 uM Inhibitory concentration against Cholesterol ester transfer protein (CETP) in CETP fluorescence assay ChEMBL. 15975789

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.